5997
  -OEChem-03091715332D

 74 77  0     1  0  0  0  0  0999 V2000
    2.5357   -3.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -0.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -1.6074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -2.1074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -1.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750   -0.3027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -2.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    0.6478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -3.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -3.1631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5179    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7425    3.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0962    3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -2.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -2.5267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -1.1824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7148   -0.1708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -2.4791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -2.2214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847   -0.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -0.7151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -1.5222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.6927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -3.7293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -3.0334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783    1.2371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.0126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -1.0835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -1.0682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -4.2967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -1.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993   -0.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -1.1095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -4.1816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -4.1785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -1.4929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -2.1795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848    0.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    0.7667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -3.7831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    1.8062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    1.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    0.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    2.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    1.8919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4739    1.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0672    1.9234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1781    2.4998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8704    2.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5577    4.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6821    4.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6347    3.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3492    3.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6147    3.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 22  1  1  1  0  0  0
  1 65  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  1  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 29  1  6  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 30  1  1  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 31  1  6  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 32  1  6  0  0  0
  7 10  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  1  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 17  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 21  1  0  0  0  0
 13 23  1  6  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 22  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 22  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 24  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 25  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 25 26  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 68  1  0  0  0  0
 27 69  1  0  0  0  0
 27 73  1  0  0  0  0
 27 74  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5997

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
591

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HVYWMOMLDIMFJA-DPAQBDIFSA-N

> <PUBCHEM_XLOGP3>
8.7

> <PUBCHEM_EXACT_MASS>
386.355

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O

> <PUBCHEM_MOLECULAR_WEIGHT>
386.664

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
386.355

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
22  1  5
13  23  6
2  14  5
3  29  6
4  30  5
5  31  6
6  32  6
8  18  5

$$$$
227037
  -OEChem-03091715332D

 75 79  0     1  0  0  0  0  0999 V2000
    5.2020   -3.9249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -3.4486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -2.9244    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2022   -1.9244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0682   -1.4244    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9343   -1.9244    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0682   -3.4244    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8443   -1.4176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8523   -0.3760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9343   -2.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0522   -0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -3.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9502    0.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -1.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8403   -0.0662    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8274   -1.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -0.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4418   -0.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -2.9452    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4022   -1.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600    0.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1583    0.8819    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1384    1.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4962    1.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4564    2.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4364    2.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7544    3.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7345    3.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0923    3.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8011   -0.9938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6671   -2.3551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4934   -4.1605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244   -2.2638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1463   -3.5070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5449   -2.8168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8342    0.1975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4431   -0.4984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9147   -3.9381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7129   -3.9289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3475    0.6208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5493    0.6177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7129   -0.9200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9147   -0.9108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6810    0.0592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5720   -2.3076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3624   -2.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8222   -0.9244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -0.3044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5822   -0.9244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8994   -1.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9058   -0.4979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8647   -2.6363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1932   -1.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7914   -2.0097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4800    0.6192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648    1.2440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2400    0.6288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3555    1.4697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1542    0.4608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7515    0.9885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9609    2.0418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0857    2.0960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0316    1.2208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4406    2.6485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8432    2.1208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4522    1.6076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0496    2.1353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9516    3.7633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8577    2.7665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5570    4.3354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    4.3895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6277    3.5144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3421    3.4973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6113    3.9818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  6  0  0  0
  1  7  1  0  0  0  0
 19  2  1  1  0  0  0
  2 64  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 17  1  1  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 30  1  6  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 31  1  1  0  0  0
  7 10  1  0  0  0  0
  7 32  1  1  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 33  1  6  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
  9 21  1  1  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 19  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 20  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 18  1  0  0  0  0
 15 22  1  0  0  0  0
 15 44  1  6  0  0  0
 16 18  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 20  1  0  0  0  0
 19 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  6  0  0  0
 22 58  1  0  0  0  0
 23 25  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 25 26  1  0  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 26 27  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 74  1  0  0  0  0
 28 75  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
227037

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
630

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAEgAAAYAAAAAwYMAABIAAAGDAAAAAGgAACAAAD1SggAICAAAABgAAAAAAAAAAAAAAAAAAAAAAAAAAEAIAAAACQAAFAAAAAAHA4PwPgAAAAAAAAADAAAYQADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24-27(29-24)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24+,25-,26-,27+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PRYIJAGAEJZDBO-ZEQHCUNVSA-N

> <PUBCHEM_XLOGP3_AA>
8

> <PUBCHEM_EXACT_MASS>
402.35

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O2

> <PUBCHEM_MOLECULAR_WEIGHT>
402.663

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC4C5(C3(CCC(C5)O)C)O4)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]4[C@@]5([C@@]3(CC[C@@H](C5)O)C)O4)C

> <PUBCHEM_CACTVS_TPSA>
32.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
402.35

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
3  1  6
15  44  6
19  2  5
22  24  6
4  17  5
5  30  6
6  31  5
7  32  5
8  33  6
9  21  5

$$$$
65076
  -OEChem-03091715332D

 78 81  0     1  0  0  0  0  0999 V2000
    3.4022   -2.9990    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2663   -3.5023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -2.4956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8989   -3.8631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9056   -2.1349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6594   -0.4500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6594   -1.4500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7934   -1.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9273   -1.4500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6056   -0.1452    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7934    0.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0173   -1.9568    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6056   -1.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9273   -0.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1892   -0.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8094   -2.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9163    0.8053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6594    0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0093   -2.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0905   -1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9114   -3.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0250   -0.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0739   -3.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1426   -1.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8948    1.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1343   -3.0056    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2484    1.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2054    1.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1840    2.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4946    3.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4731    3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8268    3.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7493   -2.2952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5328   -2.3693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6635   -1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4453   -0.0134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1919    0.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3948    0.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3546   -2.3216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1430   -2.0639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7153    0.1326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3168   -0.5576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6501   -1.3647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6501   -0.5352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0275   -3.5719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4186   -2.8760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3096    0.6774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2794    0.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6594    1.1700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0394    0.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4987   -0.9261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7006   -0.9107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9138   -4.1392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6450   -0.9616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0298   -0.3369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4051   -0.9521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6766   -4.0241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4748   -4.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9381   -1.3354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5310   -2.0221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9153    0.3918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5086    0.9242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5991   -2.6926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7099    1.9636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8344    2.0110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7870    1.1355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1849    2.5817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5916    2.0494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2045    1.5486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7978    2.0809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6872    3.7081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6010    2.7183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2882    4.2771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4127    4.3245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3653    3.4490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0798    3.4528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3453    3.9316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
 26  2  1  1  0  0  0
  3 78  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  1  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 33  1  6  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 34  1  1  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 35  1  6  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 10 36  1  6  0  0  0
 11 14  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 22  1  1  0  0  0
 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 21  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 25  1  0  0  0  0
 17 27  1  6  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 23 26  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 24 26  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 25 28  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 26 63  1  0  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 28 29  1  0  0  0  0
 28 67  1  0  0  0  0
 28 68  1  0  0  0  0
 29 30  1  0  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 71  1  0  0  0  0
 31 72  1  0  0  0  0
 31 76  1  0  0  0  0
 31 77  1  0  0  0  0
 32 73  1  0  0  0  0
 32 74  1  0  0  0  0
 32 75  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65076

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
812

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OABAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAICAAiBCADAAAAAgAAAACAAAAAgAAAIAAQAAAAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate

> <PUBCHEM_IUPAC_CAS_NAME>
sulfuric acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sulfuric acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O4S/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-32(28,29)30)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3,(H,28,29,30)/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BHYOQNUELFTYRT-DPAQBDIFSA-N

> <PUBCHEM_XLOGP3_AA>
8.2

> <PUBCHEM_EXACT_MASS>
466.312

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
466.721

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OS(=O)(=O)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C)C

> <PUBCHEM_CACTVS_TPSA>
72

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
466.312

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  36  6
12  22  5
17  27  6
26  2  5
6  18  5
7  33  6
8  34  5
9  35  6

$$$$
246520
  -OEChem-03091715332D

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    3.2683   -2.6363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4712   -2.6332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3079   -4.1445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 29 32  1  0  0  0  0
 29 85  1  0  0  0  0
 29 86  1  0  0  0  0
 30 88  1  0  0  0  0
 30 89  1  0  0  0  0
 30 90  1  0  0  0  0
 31 87  1  0  0  0  0
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 31 92  1  0  0  0  0
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 35100  1  0  0  0  0
 36 37  1  0  0  0  0
 36101  1  0  0  0  0
 36102  1  0  0  0  0
 37 38  1  0  0  0  0
 37103  1  0  0  0  0
 37104  1  0  0  0  0
 38 39  1  0  0  0  0
 38105  1  0  0  0  0
 38106  1  0  0  0  0
 39 40  1  0  0  0  0
 39107  1  0  0  0  0
 39108  1  0  0  0  0
 40 41  1  0  0  0  0
 40109  1  0  0  0  0
 40110  1  0  0  0  0
 41 42  1  0  0  0  0
 41111  1  0  0  0  0
 41112  1  0  0  0  0
 42 43  1  0  0  0  0
 42113  1  0  0  0  0
 42114  1  0  0  0  0
 43 44  1  0  0  0  0
 43115  1  0  0  0  0
 43116  1  0  0  0  0
 44 45  1  0  0  0  0
 44117  1  0  0  0  0
 44118  1  0  0  0  0
 45119  1  0  0  0  0
 45120  1  0  0  0  0
 45121  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
246520

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
904

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
21

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiDSCAAAAAAgAAAACAEAAAgAABIAAQACAAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate

> <PUBCHEM_IUPAC_CAS_NAME>
hexadecanoic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
palmitic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C43H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-41(44)45-36-28-30-42(5)35(32-36)24-25-37-39-27-26-38(34(4)22-20-21-33(2)3)43(39,6)31-29-40(37)42/h24,33-34,36-40H,7-23,25-32H2,1-6H3/t34-,36+,37+,38-,39+,40+,42+,43-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BBJQPKLGPMQWBU-JADYGXMDSA-N

> <PUBCHEM_XLOGP3_AA>
16.4

> <PUBCHEM_EXACT_MASS>
624.585

> <PUBCHEM_MOLECULAR_FORMULA>
C43H76O2

> <PUBCHEM_MOLECULAR_WEIGHT>
625.079

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
624.585

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
45

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  5
14  24  6
3  15  5
4  46  6
5  47  5
6  48  6
7  49  6
9  19  5

$$$$
5283632
  -OEChem-03091715332D

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 40109  1  0  0  0  0
 40110  1  0  0  0  0
 41 42  1  0  0  0  0
 41111  1  0  0  0  0
 41112  1  0  0  0  0
 42 43  1  0  0  0  0
 42113  1  0  0  0  0
 42114  1  0  0  0  0
 43 44  1  0  0  0  0
 43115  1  0  0  0  0
 43116  1  0  0  0  0
 44 45  1  0  0  0  0
 44117  1  0  0  0  0
 44118  1  0  0  0  0
 45 46  1  0  0  0  0
 45119  1  0  0  0  0
 45120  1  0  0  0  0
 46 47  1  0  0  0  0
 46121  1  0  0  0  0
 46122  1  0  0  0  0
 47123  1  0  0  0  0
 47124  1  0  0  0  0
 47125  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5283632

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
977

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
22

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiDSCAAAAAAgAAAICAEAAAgAABIAAQACAAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-9-octadecenoic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-octadec-9-enoic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C45H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h14-15,26,35-36,38-42H,7-13,16-25,27-34H2,1-6H3/b15-14-/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RJECHNNFRHZQKU-RMUVNZEASA-N

> <PUBCHEM_XLOGP3_AA>
16.6

> <PUBCHEM_EXACT_MASS>
650.6

> <PUBCHEM_MOLECULAR_FORMULA>
C45H78O2

> <PUBCHEM_MOLECULAR_WEIGHT>
651.117

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCC=CCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
650.6

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
47

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  5
14  24  6
3  15  5
4  48  6
5  49  5
6  50  6
7  51  6
9  19  5

$$$$
22833543
  -OEChem-03091715332D

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 32 33  1  0  0  0  0
 32 93  1  0  0  0  0
 32 94  1  0  0  0  0
 33 34  1  0  0  0  0
 33 95  1  0  0  0  0
 33 96  1  0  0  0  0
 34 35  1  0  0  0  0
 34 97  1  0  0  0  0
 34 98  1  0  0  0  0
 35 36  1  0  0  0  0
 35 99  1  0  0  0  0
 35100  1  0  0  0  0
 36 37  1  0  0  0  0
 36101  1  0  0  0  0
 36102  1  0  0  0  0
 37 38  1  0  0  0  0
 37103  1  0  0  0  0
 37104  1  0  0  0  0
 38 39  2  0  0  0  0
 38105  1  0  0  0  0
 39 40  1  0  0  0  0
 39106  1  0  0  0  0
 40 41  1  0  0  0  0
 40107  1  0  0  0  0
 40108  1  0  0  0  0
 41 42  1  0  0  0  0
 41109  1  0  0  0  0
 41110  1  0  0  0  0
 42 43  1  0  0  0  0
 42111  1  0  0  0  0
 42112  1  0  0  0  0
 43 44  1  0  0  0  0
 43113  1  0  0  0  0
 43114  1  0  0  0  0
 44 45  1  0  0  0  0
 44115  1  0  0  0  0
 44116  1  0  0  0  0
 45117  1  0  0  0  0
 45118  1  0  0  0  0
 45119  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22833543

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
946

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
20

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiDSCAAAAAAgAAAICAEAAAgAABIAAQACAAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(10R,13R,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-hexadec-9-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-9-hexadecenoic acid [(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-hexadec-9-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-hexadec-9-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-hexadec-9-enoic acid [(10R,13R,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C43H74O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-41(44)45-36-28-30-42(5)35(32-36)24-25-37-39-27-26-38(34(4)22-20-21-33(2)3)43(39,6)31-29-40(37)42/h12-13,24,33-34,36-40H,7-11,14-23,25-32H2,1-6H3/b13-12-/t34-,36?,37?,38-,39?,40?,42+,43-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HODJWNWCVNUPAQ-FSAOOAOSSA-N

> <PUBCHEM_XLOGP3_AA>
15.5

> <PUBCHEM_EXACT_MASS>
622.569

> <PUBCHEM_MOLECULAR_FORMULA>
C43H74O2

> <PUBCHEM_MOLECULAR_WEIGHT>
623.063

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCC=CCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC/C=C\CCCCCCCC(=O)OC1CC[C@@]2(C3CC[C@@]4([C@H](CCC4C3CC=C2C1)[C@H](C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
622.569

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
45

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  3
14  24  6
3  15  5
4  10  3
5  13  3
6  11  3
7  49  6
9  19  5

$$$$
5287939
  -OEChem-03091715332D

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 22 77  1  0  0  0  0
 23 78  1  0  0  0  0
 24 79  1  0  0  0  0
 24 80  1  0  0  0  0
 24 81  1  0  0  0  0
 25 26  1  0  0  0  0
 25 82  1  0  0  0  0
 25 83  1  0  0  0  0
 26 27  1  0  0  0  0
 26 84  1  0  0  0  0
 26 85  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 86  1  0  0  0  0
 28 29  1  0  0  0  0
 29 32  1  0  0  0  0
 29 87  1  0  0  0  0
 29 88  1  0  0  0  0
 30 89  1  0  0  0  0
 30 91  1  0  0  0  0
 30 92  1  0  0  0  0
 31 90  1  0  0  0  0
 31 93  1  0  0  0  0
 31 94  1  0  0  0  0
 32 33  1  0  0  0  0
 32 95  1  0  0  0  0
 32 96  1  0  0  0  0
 33 34  1  0  0  0  0
 33 97  1  0  0  0  0
 33 98  1  0  0  0  0
 34 35  1  0  0  0  0
 34 99  1  0  0  0  0
 34100  1  0  0  0  0
 35 36  1  0  0  0  0
 35101  1  0  0  0  0
 35102  1  0  0  0  0
 36 37  1  0  0  0  0
 36103  1  0  0  0  0
 36104  1  0  0  0  0
 37 38  1  0  0  0  0
 37105  1  0  0  0  0
 37106  1  0  0  0  0
 38 39  2  0  0  0  0
 38107  1  0  0  0  0
 39 40  1  0  0  0  0
 39108  1  0  0  0  0
 40 41  1  0  0  0  0
 40109  1  0  0  0  0
 40110  1  0  0  0  0
 41 42  2  0  0  0  0
 41111  1  0  0  0  0
 42 43  1  0  0  0  0
 42112  1  0  0  0  0
 43 44  1  0  0  0  0
 43113  1  0  0  0  0
 43114  1  0  0  0  0
 44 45  1  0  0  0  0
 44115  1  0  0  0  0
 44116  1  0  0  0  0
 45 46  1  0  0  0  0
 45117  1  0  0  0  0
 45118  1  0  0  0  0
 46 47  1  0  0  0  0
 46119  1  0  0  0  0
 46120  1  0  0  0  0
 47121  1  0  0  0  0
 47122  1  0  0  0  0
 47123  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5287939

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1020

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
21

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiDSCAAAAAAgAAAICAEAAAgAABIAAQACAAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (9Z,12Z)-octadeca-9,12-dienoate

> <PUBCHEM_IUPAC_CAS_NAME>
(9Z,12Z)-octadeca-9,12-dienoic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (9Z,12Z)-octadeca-9,12-dienoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (9Z,12Z)-octadeca-9,12-dienoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(9Z,12Z)-octadeca-9,12-dienoic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C45H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h11-12,14-15,26,35-36,38-42H,7-10,13,16-25,27-34H2,1-6H3/b12-11-,15-14-/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NAACPBBQTFFYQB-LJAITQKLSA-N

> <PUBCHEM_XLOGP3_AA>
15.9

> <PUBCHEM_EXACT_MASS>
648.585

> <PUBCHEM_MOLECULAR_FORMULA>
C45H76O2

> <PUBCHEM_MOLECULAR_WEIGHT>
649.101

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC=CCC=CCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
648.585

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
47

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  5
14  24  6
3  15  5
4  48  6
5  49  5
6  50  6
7  51  6
9  19  5

$$$$
439423
  -OEChem-03091715332D

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    2.5357   -3.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -0.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -1.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750   -0.3027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1968   -1.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0628   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0628   -2.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -2.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1968   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    0.6478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -3.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5179    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -3.1631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4749    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7425    3.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0962    3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -2.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7148   -0.1708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -1.1824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -2.4791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -2.2214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -1.5222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.6927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847   -0.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -0.7151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783    1.2371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.0126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -1.0835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -1.0682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6193   -3.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -1.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993   -0.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -1.1095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848    0.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    0.7667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -4.2967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -4.1816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -4.1785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -1.4929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -2.1795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    1.8062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    1.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    0.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -3.7831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    2.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    1.8919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4739    1.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0672    1.9234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1781    2.4998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8704    2.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3492    3.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6147    3.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5577    4.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6821    4.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6347    3.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 23  1  1  1  0  0  0
  1 65  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 13  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 29  1  6  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 30  1  6  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 31  1  6  0  0  0
  6 11  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7  9  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8 16  2  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 17  1  1  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 18  1  0  0  0  0
 12 22  1  6  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 19  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 24  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 23  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 23  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 60  1  0  0  0  0
 24 25  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 26  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 66  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439423

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
643

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgIEAIAAQAAQAAEwAAIgAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,9S,10R,13R,14R,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
(3S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,9S,10R,13R,14R,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9-10,18-19,21,23-25,28H,6-8,11-17H2,1-5H3/t19-,21+,23-,24+,25+,26+,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UCTLRSWJYQTBFZ-DDPQNLDTSA-N

> <PUBCHEM_XLOGP3_AA>
8

> <PUBCHEM_EXACT_MASS>
384.339

> <PUBCHEM_MOLECULAR_FORMULA>
C27H44O

> <PUBCHEM_MOLECULAR_WEIGHT>
384.648

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2=CC=C4C3(CCC(C4)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
384.339

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  5
10  17  5
12  22  6
2  13  5
3  29  6
4  30  6
5  31  6

$$$$
108109
  -OEChem-03091715332D

 75 79  0     1  0  0  0  0  0999 V2000
    5.2020   -3.9249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -3.4486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -2.9244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2022   -1.9244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0682   -1.4244    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9343   -1.9244    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0682   -3.4244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8443   -1.4176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8523   -0.3760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9343   -2.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0522   -0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -3.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9502    0.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -1.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8403   -0.0662    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8274   -1.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -0.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4418   -0.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -2.9452    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4022   -1.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600    0.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1583    0.8819    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1384    1.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4962    1.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4564    2.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4364    2.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7544    3.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7345    3.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0923    3.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8011   -0.9938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6671   -2.3551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4934   -4.1605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244   -2.2638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1463   -3.5070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5449   -2.8168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8342    0.1975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4431   -0.4984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9147   -3.9381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7129   -3.9289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3475    0.6208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5493    0.6177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7129   -0.9200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9147   -0.9108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6810    0.0592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5720   -2.3076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3624   -2.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8222   -0.9244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -0.3044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5822   -0.9244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8994   -1.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9058   -0.4979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8647   -2.6363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1932   -1.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7914   -2.0097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4800    0.6192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648    1.2440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2400    0.6288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3555    1.4697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1542    0.4608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7515    0.9885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9609    2.0418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0857    2.0960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0316    1.2208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4406    2.6485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8432    2.1208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4522    1.6076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0496    2.1353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9516    3.7633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8577    2.7665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3421    3.4973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5570    4.3354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6113    3.9818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    4.3895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6277    3.5144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  1  0  0  0
  1  7  1  0  0  0  0
 19  2  1  1  0  0  0
  2 64  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 17  1  1  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 30  1  6  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 31  1  1  0  0  0
  7 10  1  0  0  0  0
  7 32  1  6  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 33  1  6  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
  9 21  1  1  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 19  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 20  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 18  1  0  0  0  0
 15 22  1  0  0  0  0
 15 44  1  6  0  0  0
 16 18  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 20  1  0  0  0  0
 19 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  6  0  0  0
 22 58  1  0  0  0  0
 23 25  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 25 26  1  0  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 26 27  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 28 73  1  0  0  0  0
 29 72  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
108109

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
630

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAEgAAAYAAAAAwYMAABIAAAGDAAAAAGgAACAAAD1SggAICAAAABgAAAAAAAAAAAAAAAAAAAAAAAAAAEAIAAAACQAAFAAAAAAHA4PwPgAAAAAAAAADAAAYQADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24-27(29-24)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24-,25-,26-,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PRYIJAGAEJZDBO-DTLXENBRSA-N

> <PUBCHEM_XLOGP3_AA>
8

> <PUBCHEM_EXACT_MASS>
402.35

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O2

> <PUBCHEM_MOLECULAR_WEIGHT>
402.663

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC4C5(C3(CCC(C5)O)C)O4)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]4[C@]5([C@@]3(CC[C@@H](C5)O)C)O4)C

> <PUBCHEM_CACTVS_TPSA>
32.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
402.35

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
3  1  5
15  44  6
19  2  5
22  24  6
4  17  5
5  30  6
6  31  5
7  32  6
8  33  6
9  21  5

$$$$
99486
  -OEChem-03091715332D

115118  0     1  0  0  0  0  0999 V2000
   14.1243   -3.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2640   -2.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5173   -0.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.5173   -1.6074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.6513   -2.1074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.7853   -1.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.4636   -0.3027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.6513   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8753   -2.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.4636   -1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7853   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0472   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6674   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7742    0.6478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.5173    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8673   -3.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9485   -1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7693   -3.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8830   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9318   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0006   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7527    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9922   -3.1631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.1064    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0634    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0419    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3526    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2602   -3.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3922   -3.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3311    3.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6847    3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5281   -3.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6602   -3.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7961   -3.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0641   -3.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1961   -3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3320   -3.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -3.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -3.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6073   -2.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3907   -2.5267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5214   -1.1824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3033   -0.1708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0499    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2528    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2125   -2.4791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0010   -2.2214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5732   -0.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1747   -0.7151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5080   -1.5222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5080   -0.6927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8854   -3.7293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2765   -3.0334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9668    1.2371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1374    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5173    1.0126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8973    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3567   -1.0835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5585   -1.0682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7717   -4.2967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5030   -1.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3079   -4.1512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 27 30  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 32  1  0  0  0  0
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 29 84  1  0  0  0  0
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 31 88  1  0  0  0  0
 31 89  1  0  0  0  0
 32 33  1  0  0  0  0
 32 91  1  0  0  0  0
 32 92  1  0  0  0  0
 33 34  1  0  0  0  0
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 33 94  1  0  0  0  0
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 37101  1  0  0  0  0
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 39105  1  0  0  0  0
 39106  1  0  0  0  0
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 40107  1  0  0  0  0
 40108  1  0  0  0  0
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 41109  1  0  0  0  0
 41110  1  0  0  0  0
 42 43  1  0  0  0  0
 42111  1  0  0  0  0
 42112  1  0  0  0  0
 43113  1  0  0  0  0
 43114  1  0  0  0  0
 43115  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
99486

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
873

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
19

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiDSCAAAAAAgAAAACAEAAAgAABIAAQACAAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] tetradecanoate

> <PUBCHEM_IUPAC_CAS_NAME>
tetradecanoic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] tetradecanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] tetradecanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
myristic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C41H72O2/c1-7-8-9-10-11-12-13-14-15-16-17-21-39(42)43-34-26-28-40(5)33(30-34)22-23-35-37-25-24-36(32(4)20-18-19-31(2)3)41(37,6)29-27-38(35)40/h22,31-32,34-38H,7-21,23-30H2,1-6H3/t32-,34+,35+,36-,37+,38+,40+,41-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SJDMTGSQPOFVLR-ZPQCIJQQSA-N

> <PUBCHEM_XLOGP3_AA>
15.4

> <PUBCHEM_EXACT_MASS>
596.553

> <PUBCHEM_MOLECULAR_FORMULA>
C41H72O2

> <PUBCHEM_MOLECULAR_WEIGHT>
597.025

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
596.553

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
43

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  5
14  24  6
3  15  5
4  44  6
5  45  5
6  46  6
7  47  6
9  19  5

$$$$
11025495
  -OEChem-03091715332D

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   10.4543    2.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    1.8919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4739    1.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0672    1.9234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1781    2.4998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5577    4.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8704    2.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3492    3.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6147    3.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6821    4.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6347    3.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 65  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  1  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 29  1  6  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 30  1  1  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 31  1  6  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 32  1  6  0  0  0
  7 10  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  1  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 17  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 21  1  0  0  0  0
 13 23  1  6  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 22  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 22  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 24  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 25  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 25 26  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 68  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 27 72  1  0  0  0  0
 28 69  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11025495

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
591

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21?,22+,23-,24+,25+,26+,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HVYWMOMLDIMFJA-FNOPAARDSA-N

> <PUBCHEM_XLOGP3>
8.7

> <PUBCHEM_EXACT_MASS>
386.355

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O

> <PUBCHEM_MOLECULAR_WEIGHT>
386.664

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCC(C4)O)C)C

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
386.355

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  23  6
2  14  5
22  59  3
3  29  6
4  30  5
5  31  6
6  32  6
8  18  5

$$$$
288202
  -OEChem-03091715332D

 75 79  0     1  0  0  0  0  0999 V2000
    5.2020   -3.9249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -3.4486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -2.9244    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2022   -1.9244    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0682   -1.4244    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9343   -1.9244    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0682   -3.4244    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.8443   -1.4176    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.8523   -0.3760    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9343   -2.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0522   -0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -3.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9502    0.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -1.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8403   -0.0662    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.8274   -1.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -0.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4418   -0.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -2.9452    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4022   -1.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600    0.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1583    0.8819    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.1384    1.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4962    1.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4564    2.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4364    2.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7544    3.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7345    3.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0923    3.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8011   -0.9938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6671   -2.3551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4934   -4.1605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244   -2.2638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1463   -3.5070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5449   -2.8168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8342    0.1975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4431   -0.4984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9147   -3.9381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7129   -3.9289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3475    0.6208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5493    0.6177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7129   -0.9200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9147   -0.9108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6810    0.0592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5720   -2.3076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3624   -2.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8222   -0.9244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -0.3044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5822   -0.9244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8994   -1.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9058   -0.4979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6653   -2.5217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1932   -1.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7914   -2.0097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4800    0.6192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648    1.2440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2400    0.6288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4286    1.6878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1542    0.4608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7515    0.9885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9609    2.0418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0857    2.0960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0316    1.2208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4406    2.6485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8432    2.1208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4522    1.6076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0496    2.1353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9516    3.7633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5570    4.3354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    4.3895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6277    3.5144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8577    2.7665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3421    3.4973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6113    3.9818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2 19  1  0  0  0  0
  2 64  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 30  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 31  1  0  0  0  0
  7 10  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 33  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
  9 21  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 19  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 20  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 18  1  0  0  0  0
 15 22  1  0  0  0  0
 15 44  1  0  0  0  0
 16 18  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 20  1  0  0  0  0
 19 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 58  1  0  0  0  0
 23 25  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 25 26  1  0  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 26 27  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 69  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
 28 75  1  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
288202

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
630

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAEgAAAYAAAAAwYMAABIAAAGDAAAAAGgAACAAAD1SggAICAAAABgAAAAAAAAAAAAAAAAAAAAAAAAAAEAIAAAACQAAFAAAAAAHA4PwPgAAAAAAAAADAAAYQADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24-27(29-24)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28H,6-16H2,1-5H3

> <PUBCHEM_IUPAC_INCHIKEY>
PRYIJAGAEJZDBO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
8

> <PUBCHEM_EXACT_MASS>
402.35

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O2

> <PUBCHEM_MOLECULAR_WEIGHT>
402.663

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC4C5(C3(CCC(C5)O)C)O4)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC4C5(C3(CCC(C5)O)C)O4)C

> <PUBCHEM_CACTVS_TPSA>
32.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
402.35

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
10

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  44  3
19  52  3
22  58  3
3  12  3
4  17  3
5  30  3
6  31  3
7  32  3
8  33  3
9  21  3

$$$$
118246
  -OEChem-03091715332D

127130  0     1  0  0  0  0  0999 V2000
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   16.7281   -2.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9814   -0.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   21.2494   -1.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.9276   -0.3027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   21.2494   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.8563   -3.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.0714   -2.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0569   -4.1095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1965   -2.6563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3994   -2.6532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5278   -4.0998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3248   -4.1029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4644   -2.6496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6674   -2.6466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7958   -4.0931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5928   -4.0962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7324   -2.6430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9353   -2.6399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0637   -4.0864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8608   -4.0895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0003   -2.6363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2033   -2.6332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1287   -4.0828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2683   -2.6296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4712   -2.6265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -3.0616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -3.9076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -4.1378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 23  1  1  1  0  0  0
  1 28  1  0  0  0  0
  2 28  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
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  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 48  1  6  0  0  0
  5  6  1  0  0  0  0
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 21 75  1  0  0  0  0
 22 25  1  0  0  0  0
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 23 78  1  0  0  0  0
 24 79  1  0  0  0  0
 24 80  1  0  0  0  0
 24 81  1  0  0  0  0
 25 26  1  0  0  0  0
 25 82  1  0  0  0  0
 25 83  1  0  0  0  0
 26 27  1  0  0  0  0
 26 84  1  0  0  0  0
 26 85  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 86  1  0  0  0  0
 28 29  1  0  0  0  0
 29 32  1  0  0  0  0
 29 87  1  0  0  0  0
 29 88  1  0  0  0  0
 30 89  1  0  0  0  0
 30 93  1  0  0  0  0
 30 94  1  0  0  0  0
 31 90  1  0  0  0  0
 31 91  1  0  0  0  0
 31 92  1  0  0  0  0
 32 33  1  0  0  0  0
 32 95  1  0  0  0  0
 32 96  1  0  0  0  0
 33 34  1  0  0  0  0
 33 97  1  0  0  0  0
 33 98  1  0  0  0  0
 34 35  1  0  0  0  0
 34 99  1  0  0  0  0
 34100  1  0  0  0  0
 35 36  1  0  0  0  0
 35101  1  0  0  0  0
 35102  1  0  0  0  0
 36 37  1  0  0  0  0
 36103  1  0  0  0  0
 36104  1  0  0  0  0
 37 38  1  0  0  0  0
 37105  1  0  0  0  0
 37106  1  0  0  0  0
 38 39  1  0  0  0  0
 38107  1  0  0  0  0
 38108  1  0  0  0  0
 39 40  1  0  0  0  0
 39109  1  0  0  0  0
 39110  1  0  0  0  0
 40 41  1  0  0  0  0
 40111  1  0  0  0  0
 40112  1  0  0  0  0
 41 42  1  0  0  0  0
 41113  1  0  0  0  0
 41114  1  0  0  0  0
 42 43  1  0  0  0  0
 42115  1  0  0  0  0
 42116  1  0  0  0  0
 43 44  1  0  0  0  0
 43117  1  0  0  0  0
 43118  1  0  0  0  0
 44 45  1  0  0  0  0
 44119  1  0  0  0  0
 44120  1  0  0  0  0
 45 46  1  0  0  0  0
 45121  1  0  0  0  0
 45122  1  0  0  0  0
 46 47  1  0  0  0  0
 46123  1  0  0  0  0
 46124  1  0  0  0  0
 47125  1  0  0  0  0
 47126  1  0  0  0  0
 47127  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
118246

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
934

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
23

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiDSCAAAAAAgAAAACAEAAAgAABIAAQACAAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octadecanoate

> <PUBCHEM_IUPAC_CAS_NAME>
octadecanoic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octadecanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octadecanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
stearic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C45H80O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h26,35-36,38-42H,7-25,27-34H2,1-6H3/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XHRPOTDGOASDJS-XNTGVSEISA-N

> <PUBCHEM_XLOGP3_AA>
17.5

> <PUBCHEM_EXACT_MASS>
652.616

> <PUBCHEM_MOLECULAR_FORMULA>
C45H80O2

> <PUBCHEM_MOLECULAR_WEIGHT>
653.133

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
652.616

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
47

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  5
14  24  6
3  15  5
4  48  6
5  49  5
6  50  6
7  51  6
9  19  5

$$$$
102015
  -OEChem-03091715332D

 97100  0     1  0  0  0  0  0999 V2000
    8.9282   -3.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0679   -2.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3212   -0.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3212   -1.6074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4552   -2.1074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5892   -1.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.2675   -0.3027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4552   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6792   -2.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2675   -1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5892   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8511   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4713   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5781    0.6478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3212    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6712   -3.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7523   -1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5732   -3.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6869   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7357   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8045   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5566    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7961   -3.1631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9103    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8673    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8458    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1565    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0641   -3.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1961   -3.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1350    3.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4886    3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3320   -3.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -3.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -3.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4112   -2.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1946   -2.5267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3253   -1.1824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1072   -0.1708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8537    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0567    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0164   -2.4791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8048   -2.2214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3771   -0.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9786   -0.7151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3119   -1.5222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3119   -0.6927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6893   -3.7293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0804   -3.0334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7707    1.2371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9412    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3212    1.0126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7012    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1606   -1.0835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3624   -1.0682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5756   -4.2967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3069   -1.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6917   -0.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0669   -1.1095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3384   -4.1816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1367   -4.1785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5999   -1.4929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1928   -2.1795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5772    0.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1704    0.7667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2610   -2.8500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3717    1.8062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4962    1.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4488    0.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8467    2.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2535    1.8919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8664    1.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4596    1.9234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5498    2.8334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7958   -4.1265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5928   -4.1296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2628    2.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7416    3.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0071    3.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9501    4.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0745    4.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0271    3.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7324   -2.6763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9353   -2.6733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0637   -4.1198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8608   -4.1229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0003   -2.6697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2033   -2.6666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3317   -4.1131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1287   -4.1162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2683   -2.6630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4712   -2.6599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -3.0949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -3.9410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -4.1712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 23  1  1  1  0  0  0
  1 28  1  0  0  0  0
  2 28  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 38  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 39  1  1  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 40  1  6  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 41  1  6  0  0  0
  8 11  1  0  0  0  0
  8 42  1  0  0  0  0
  8 43  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  1  0  0  0
 10 12  1  0  0  0  0
 10 44  1  0  0  0  0
 10 45  1  0  0  0  0
 11 46  1  0  0  0  0
 11 47  1  0  0  0  0
 12 48  1  0  0  0  0
 12 49  1  0  0  0  0
 13 18  1  0  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  6  0  0  0
 14 52  1  0  0  0  0
 15 53  1  0  0  0  0
 15 54  1  0  0  0  0
 15 55  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
 18 58  1  0  0  0  0
 19 59  1  0  0  0  0
 19 60  1  0  0  0  0
 19 61  1  0  0  0  0
 20 23  1  0  0  0  0
 20 62  1  0  0  0  0
 20 63  1  0  0  0  0
 21 23  1  0  0  0  0
 21 64  1  0  0  0  0
 21 65  1  0  0  0  0
 22 25  1  0  0  0  0
 22 66  1  0  0  0  0
 22 67  1  0  0  0  0
 23 68  1  0  0  0  0
 24 69  1  0  0  0  0
 24 70  1  0  0  0  0
 24 71  1  0  0  0  0
 25 26  1  0  0  0  0
 25 72  1  0  0  0  0
 25 73  1  0  0  0  0
 26 27  1  0  0  0  0
 26 74  1  0  0  0  0
 26 75  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 76  1  0  0  0  0
 28 29  1  0  0  0  0
 29 32  1  0  0  0  0
 29 77  1  0  0  0  0
 29 78  1  0  0  0  0
 30 79  1  0  0  0  0
 30 80  1  0  0  0  0
 30 81  1  0  0  0  0
 31 82  1  0  0  0  0
 31 83  1  0  0  0  0
 31 84  1  0  0  0  0
 32 33  1  0  0  0  0
 32 85  1  0  0  0  0
 32 86  1  0  0  0  0
 33 34  1  0  0  0  0
 33 87  1  0  0  0  0
 33 88  1  0  0  0  0
 34 35  1  0  0  0  0
 34 89  1  0  0  0  0
 34 90  1  0  0  0  0
 35 36  1  0  0  0  0
 35 91  1  0  0  0  0
 35 92  1  0  0  0  0
 36 37  1  0  0  0  0
 36 93  1  0  0  0  0
 36 94  1  0  0  0  0
 37 95  1  0  0  0  0
 37 96  1  0  0  0  0
 37 97  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
102015

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
782

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiDSCAAAAAAgAAAACAEAAAgAABIAAQACAAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octanoate

> <PUBCHEM_IUPAC_CAS_NAME>
octanoic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
caprylic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C35H60O2/c1-7-8-9-10-11-15-33(36)37-28-20-22-34(5)27(24-28)16-17-29-31-19-18-30(26(4)14-12-13-25(2)3)35(31,6)23-21-32(29)34/h16,25-26,28-32H,7-15,17-24H2,1-6H3/t26-,28+,29+,30-,31+,32+,34+,35-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SKLBBRQPVZDTNM-SJTWHRLHSA-N

> <PUBCHEM_XLOGP3_AA>
12.1

> <PUBCHEM_EXACT_MASS>
512.459

> <PUBCHEM_MOLECULAR_FORMULA>
C35H60O2

> <PUBCHEM_MOLECULAR_WEIGHT>
512.863

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
512.459

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  5
14  24  6
3  15  5
4  38  6
5  39  5
6  40  6
7  41  6
9  19  5

$$$$
6432564
  -OEChem-03091715332D

 74 77  0     1  0  0  0  0  0999 V2000
    2.5357   -3.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -0.6074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.9288   -1.6074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0628   -2.1074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1968   -1.6074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.8750   -0.3027    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0628   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -2.1143    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.8750   -1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    0.6478    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.9288    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -3.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -3.1631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5179    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7425    3.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0962    3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -2.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -2.5267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -1.1824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7148   -0.1708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -2.4791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -2.2214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847   -0.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -0.7151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -1.5222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.6927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -3.7293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -3.0334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4498    1.4558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.0126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -1.0835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -1.0682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -4.2967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -1.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993   -0.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -1.1095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -4.1816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -4.1785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -1.4929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -2.1795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848    0.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    0.7667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -3.7831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    1.8062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    1.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    0.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    2.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    1.8919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4739    1.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0672    1.9234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1781    2.4998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8704    2.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3492    3.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6147    3.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5577    4.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6821    4.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6347    3.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 22  1  1  1  0  0  0
  1 65  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 30  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 31  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 32  1  0  0  0  0
  7 10  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 17  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 21  1  0  0  0  0
 13 23  1  0  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 22  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 22  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 24  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 25  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 25 26  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 68  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6432564

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
591

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S)-17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
(3S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S)-17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19?,21-,22?,23?,24?,25?,26?,27?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HVYWMOMLDIMFJA-LBHVWCRMSA-N

> <PUBCHEM_XLOGP3>
8.7

> <PUBCHEM_EXACT_MASS>
386.355

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O

> <PUBCHEM_MOLECULAR_WEIGHT>
386.664

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CC[C@@H](C4)O)C)C

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
386.355

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
7

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
22  1  5
13  43  3
2  14  3
3  29  3
4  30  3
5  31  3
6  32  3
8  18  3

$$$$
5283629
  -OEChem-03091715332D

 74 77  0     1  0  0  0  0  0999 V2000
    2.5357   -3.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -0.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -1.6074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -2.1074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -1.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750   -0.3027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -2.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    0.6478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -3.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -3.1631    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5179    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7425    3.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0962    3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -2.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -2.5267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -1.1824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7148   -0.1708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -2.4791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -2.2214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847   -0.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -0.7151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -1.5222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.6927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -3.7293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -3.0334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783    1.2371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.0126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -1.0835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -1.0682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -4.2967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -1.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993   -0.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -1.1095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -4.1816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -4.1785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -1.4929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -2.1795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848    0.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    0.7667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -3.7831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    1.8062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    1.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    0.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    2.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    1.8919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4739    1.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0672    1.9234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1781    2.4998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8704    2.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3492    3.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5577    4.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6147    3.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6821    4.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6347    3.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 22  1  1  6  0  0  0
  1 65  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  1  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 29  1  6  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 30  1  1  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 31  1  6  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 32  1  6  0  0  0
  7 10  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  1  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 17  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 21  1  0  0  0  0
 13 23  1  6  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 22  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 22  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 24  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 25  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 25 26  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 68  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 27 72  1  0  0  0  0
 28 71  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5283629

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
591

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3R,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3R,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21-,22+,23-,24+,25+,26+,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HVYWMOMLDIMFJA-VEIPTCAHSA-N

> <PUBCHEM_XLOGP3>
8.7

> <PUBCHEM_EXACT_MASS>
386.355

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O

> <PUBCHEM_MOLECULAR_WEIGHT>
386.664

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@H](C4)O)C)C

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
386.355

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
22  1  6
13  23  6
2  14  5
3  29  6
4  30  5
5  31  6
6  32  6
8  18  5

$$$$
2723897
  -OEChem-03091715332D

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    2.8718   -2.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251   -0.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1251   -1.6074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2591   -2.1074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -1.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0713   -0.3027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2591   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4831   -2.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0713   -1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2752   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3820    0.6478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1251    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4750   -3.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4908   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5396   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3605    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -3.1631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7142    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6712    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6497    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9603    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -3.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9388    3.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2925    3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2151   -2.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9985   -2.5267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1292   -1.1824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9110   -0.1708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6576    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8606    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8203   -2.4791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6087   -2.2214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1810   -0.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7825   -0.7151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1158   -1.5222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1158   -0.6927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4932   -3.7293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8843   -3.0334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5746    1.2371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7451    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251    1.0126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5051    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9644   -1.0835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1663   -1.0682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3795   -4.2967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1108   -1.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4956   -0.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8708   -1.1095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1423   -4.1816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9406   -4.1785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4038   -1.4929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9967   -2.1795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3811    0.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9743    0.7667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0648   -2.8500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1756    1.8062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3001    1.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2527    0.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6506    2.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0574    1.8919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6702    1.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2635    1.9234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1530    3.5506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0667    2.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5455    3.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7540    4.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8110    3.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8784    4.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8310    3.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -3.1150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -3.9610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -4.1912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 23  1  1  1  0  0  0
  1 28  1  0  0  0  0
  2 28  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 32  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 33  1  1  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 34  1  6  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 35  1  6  0  0  0
  8 11  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  1  0  0  0
 10 12  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 18  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  6  0  0  0
 14 46  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 23  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 23  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 25  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 25 26  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 27  1  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 70  1  0  0  0  0
 28 31  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 29 74  1  0  0  0  0
 30 73  1  0  0  0  0
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
 31 77  1  0  0  0  0
 31 78  1  0  0  0  0
 31 79  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2723897

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
693

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiDSCAAAAAAgAAAACAAAAAgAAAIAAQACAAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-20,23-27H,7-9,11-18H2,1-6H3/t20-,23+,24+,25-,26+,27+,28+,29-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XUGISPSHIFXEHZ-VEVYEIKRSA-N

> <PUBCHEM_XLOGP3_AA>
9.1

> <PUBCHEM_EXACT_MASS>
428.365

> <PUBCHEM_MOLECULAR_FORMULA>
C29H48O2

> <PUBCHEM_MOLECULAR_WEIGHT>
428.701

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
428.365

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  5
14  24  6
3  15  5
4  32  6
5  33  5
6  34  6
7  35  6
9  19  5

$$$$
133976
  -OEChem-03091715332D

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 31  1  1  1  0  0  0
 35  1  1  6  0  0  0
  2 35  1  0  0  0  0
  2 40  1  0  0  0  0
 38  3  1  6  0  0  0
  3101  1  0  0  0  0
  4 39  1  0  0  0  0
  4102  1  0  0  0  0
  5 39  2  0  0  0  0
 44  6  1  1  0  0  0
  6104  1  0  0  0  0
 45  7  1  6  0  0  0
  7107  1  0  0  0  0
  8 46  2  0  0  0  0
  9 47  1  0  0  0  0
  9111  1  0  0  0  0
 41 10  1  1  0  0  0
 10 46  1  0  0  0  0
 10100  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
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 11 23  1  1  0  0  0
 12 13  1  0  0  0  0
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 13 14  1  0  0  0  0
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 20 59  1  0  0  0  0
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 42 95  1  0  0  0  0
 43 96  1  0  0  0  0
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 43 98  1  0  0  0  0
 44 45  1  0  0  0  0
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 45103  1  0  0  0  0
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 47105  1  0  0  0  0
 47106  1  0  0  0  0
 48108  1  0  0  0  0
 48109  1  0  0  0  0
 48110  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
133976

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1190

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+PAAAAAAAAAAAAAAAAAAAAYAAAAA0YIEAAAAAAGCAAAAAHgAQCAAADzzhgAYCCALABgCIAiHSGAIAAAAgAAAACIFIAAgTEBIAgQQnQAAH1gCfAAP6+f+fgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,4S,5R,6R)-5-acetamido-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,4S,5R,6R)-5-acetamido-2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-2-oxanecarboxylic acid

> <PUBCHEM_IUPAC_NAME>
(2R,4S,5R,6R)-5-acetamido-2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,4S,5R,6R)-5-acetamido-2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxidanyl-6-[(1R,2R)-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,4S,5R,6R)-5-acetamido-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C38H63NO9/c1-21(2)8-7-9-22(3)27-12-13-28-26-11-10-24-18-25(14-16-36(24,5)29(26)15-17-37(27,28)6)47-38(35(45)46)19-30(42)32(39-23(4)41)34(48-38)33(44)31(43)20-40/h10,21-22,25-34,40,42-44H,7-9,11-20H2,1-6H3,(H,39,41)(H,45,46)/t22-,25+,26+,27-,28+,29+,30+,31-,32-,33-,34-,36+,37-,38-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GCQWCBFLOFFTJT-CANRKIPKSA-N

> <PUBCHEM_XLOGP3_AA>
6.1

> <PUBCHEM_EXACT_MASS>
677.45

> <PUBCHEM_MOLECULAR_FORMULA>
C38H63NO9

> <PUBCHEM_MOLECULAR_WEIGHT>
677.92

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5(CC(C(C(O5)C(C(CO)O)O)NC(=O)C)O)C(=O)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)C)C

> <PUBCHEM_CACTVS_TPSA>
166

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
677.45

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
48

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
14

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
31  1  5
35  1  6
41  10  5
11  23  5
12  49  6
13  50  5
14  51  6
15  52  6
17  27  5
22  32  6
38  3  6
40  91  5
44  6  5
45  7  6

$$$$
440145
  -OEChem-03091715332D

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    4.5981   -6.7799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320   -5.6599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2010    8.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4206    7.9702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5958    7.2244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1198    6.4880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8561    6.0120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -7.0899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -3.9950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -3.9950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -7.7799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -7.0899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.6599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 27  1  1  1  0  0  0
 31  1  1  1  0  0  0
  2 31  1  0  0  0  0
  2 35  1  0  0  0  0
 33  3  1  6  0  0  0
  3 90  1  0  0  0  0
 34  4  1  1  0  0  0
  4 93  1  0  0  0  0
 38  5  1  6  0  0  0
  5 94  1  0  0  0  0
  6 39  1  0  0  0  0
  6 95  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  1  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 40  1  6  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 41  1  1  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 42  1  6  0  0  0
 11 16  1  0  0  0  0
 11 18  1  0  0  0  0
 11 43  1  6  0  0  0
 12 15  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 23  1  1  0  0  0
 14 16  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 17 22  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 18 26  1  0  0  0  0
 18 28  1  6  0  0  0
 18 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 22  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 27  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 25 27  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 29  1  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 27 70  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 29 30  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 30 32  1  0  0  0  0
 30 76  1  0  0  0  0
 30 77  1  0  0  0  0
 31 33  1  0  0  0  0
 31 78  1  0  0  0  0
 32 36  1  0  0  0  0
 32 37  1  0  0  0  0
 32 79  1  0  0  0  0
 33 34  1  0  0  0  0
 33 80  1  0  0  0  0
 34 38  1  0  0  0  0
 34 81  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  1  1  0  0  0
 35 82  1  0  0  0  0
 36 84  1  0  0  0  0
 36 85  1  0  0  0  0
 36 86  1  0  0  0  0
 37 87  1  0  0  0  0
 37 88  1  0  0  0  0
 37 89  1  0  0  0  0
 38 83  1  0  0  0  0
 39 91  1  0  0  0  0
 39 92  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
440145

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
874

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OAAAAAAAAAAAAAAAAAAAAYAAAAA0YIEAAAAAAGCAAAAAGgAACAAADxSwgAMCCAAABgCAAiBCAAAAAAAgAAAACAAAAAgREAIAAQAiQAAFwAAPAAPA4PwPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3R,4S,5S,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R,4S,5S,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_NAME>
(2R,3R,4S,5S,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3R,4S,5S,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R,4S,5S,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-methylol-tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C33H56O6/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(13-15-32(21,4)26(23)14-16-33(24,25)5)38-31-30(37)29(36)28(35)27(18-34)39-31/h9,19-20,22-31,34-37H,6-8,10-18H2,1-5H3/t20-,22+,23+,24-,25+,26+,27-,28-,29+,30-,31-,32+,33-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FSMCJUNYLQOAIM-UQBZCTSOSA-N

> <PUBCHEM_XLOGP3_AA>
6.9

> <PUBCHEM_EXACT_MASS>
548.408

> <PUBCHEM_MOLECULAR_FORMULA>
C33H56O6

> <PUBCHEM_MOLECULAR_WEIGHT>
548.805

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C

> <PUBCHEM_CACTVS_TPSA>
99.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
548.408

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
13

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
27  1  5
31  1  5
10  42  6
11  43  6
13  23  5
18  28  6
33  3  6
35  39  5
34  4  5
38  5  6
7  19  5
8  40  6
9  41  5

$$$$
65082
  -OEChem-03091715332D

 85 88  0     1  0  0  0  0  0999 V2000
    6.8663   -3.1894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0061   -1.6860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -2.6727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3984   -4.1760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2594   -0.1370    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2594   -1.1370    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3934   -1.6370    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5273   -1.1370    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2056    0.1677    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3934    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6173   -1.6439    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2056   -1.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5273   -0.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7892   -0.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4094   -2.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5163    1.1182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2594    0.8630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6093   -2.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6905   -1.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5114   -3.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6250   -0.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6739   -3.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7426   -1.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4948    1.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7342   -2.6927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8484    1.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8054    2.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7839    2.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0946    3.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0022   -2.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0731    3.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4268    4.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1343   -3.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2702   -2.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -3.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3493   -1.9823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1327   -2.0563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2634   -0.7120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0453    0.2996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7919    0.8379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9948    0.8379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9546   -2.0087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7430   -1.7510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3153    0.4456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9168   -0.2447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2501   -1.0518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2501   -0.2223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6274   -3.2589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0186   -2.5630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9096    0.9904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8794    0.8630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2594    1.4830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6394    0.8630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0987   -0.6131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3006   -0.5978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5138   -3.8263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2450   -0.6487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6298   -0.0239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0050   -0.6391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2766   -3.7112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0748   -3.7081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5380   -1.0225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1310   -1.7091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5153    0.7048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1086    1.2371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1991   -2.3796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3099    2.2766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4344    2.3240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3870    1.4485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7849    2.8946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1916    2.3623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8045    1.8615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3978    2.3938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2872    4.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2010    3.0312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6798    3.7658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9452    4.2446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8882    4.5901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0127    4.6375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9653    3.7619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7339   -3.6561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5310   -3.6592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6705   -2.2059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8735   -2.2029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 25  1  1  1  0  0  0
  1 30  1  0  0  0  0
  2 30  2  0  0  0  0
  3 35  1  0  0  0  0
  3 85  1  0  0  0  0
  4 35  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  1  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 36  1  6  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 37  1  1  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 38  1  6  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 39  1  6  0  0  0
 10 13  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 21  1  1  0  0  0
 12 14  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 20  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 24  1  0  0  0  0
 16 26  1  6  0  0  0
 16 50  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 18 20  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 25  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 23 25  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 27  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 25 66  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 27 28  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 28 29  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 74  1  0  0  0  0
 30 33  1  0  0  0  0
 31 75  1  0  0  0  0
 31 76  1  0  0  0  0
 31 77  1  0  0  0  0
 32 78  1  0  0  0  0
 32 79  1  0  0  0  0
 32 80  1  0  0  0  0
 33 34  1  0  0  0  0
 33 81  1  0  0  0  0
 33 82  1  0  0  0  0
 34 35  1  0  0  0  0
 34 83  1  0  0  0  0
 34 84  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65082

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
815

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICCAAABgCIAiDSCAAAAAAgAAAACAEAAAgAABIAAQACQAAEwAAIAAPDwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxo-butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid

> <PUBCHEM_IUPAC_NAME>
4-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxidanylidene-butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-keto-butyric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C31H50O4/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(35-29(34)14-13-28(32)33)15-17-30(22,4)27(24)16-18-31(25,26)5/h9,20-21,23-27H,6-8,10-19H2,1-5H3,(H,32,33)/t21-,23+,24+,25-,26+,27+,30+,31-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WLNARFZDISHUGS-MIXBDBMTSA-N

> <PUBCHEM_XLOGP3_AA>
8.5

> <PUBCHEM_EXACT_MASS>
486.371

> <PUBCHEM_MOLECULAR_FORMULA>
C31H50O4

> <PUBCHEM_MOLECULAR_WEIGHT>
486.737

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CCC(=O)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)CCC(=O)O)C)C

> <PUBCHEM_CACTVS_TPSA>
63.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
486.371

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
25  1  5
11  21  5
16  26  6
5  17  5
6  36  6
7  37  5
8  38  6
9  39  6

$$$$
53480464
  -OEChem-03091715332D

145148  0     1  0  0  0  0  0999 V2000
   22.7845   -3.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9242   -2.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.1775   -0.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.1775   -1.6074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   27.3115   -2.1074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   26.4455   -1.6074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   29.1238   -0.3027    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   27.3115   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5355   -2.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   29.1238   -1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4455   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7074   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3276   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4344    0.6478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.1775    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5275   -3.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6087   -1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4295   -3.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
53480464

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1030

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
29

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiDSCAAAAAAgAAAACAEAAAgAABIAAQACAAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,10R,13R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] tetracosanoate

> <PUBCHEM_IUPAC_CAS_NAME>
tetracosanoic acid [(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] tetracosanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] tetracosanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
lignoceric acid [(3S,10R,13R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C51H92O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-31-49(52)53-44-36-38-50(5)43(40-44)32-33-45-47-35-34-46(42(4)30-28-29-41(2)3)51(47,6)39-37-48(45)50/h32,41-42,44-48H,7-31,33-40H2,1-6H3/t42-,44+,45?,46?,47?,48?,50+,51-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
AMUHTLRUMQYZJF-HVZUPDIGSA-N

> <PUBCHEM_XLOGP3_AA>
20.8

> <PUBCHEM_EXACT_MASS>
736.71

> <PUBCHEM_MOLECULAR_FORMULA>
C51H92O2

> <PUBCHEM_MOLECULAR_WEIGHT>
737.295

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C3CC[C@]4(C(C3CC=C2C1)CCC4[C@H](C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
736.71

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
53

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  5
14  24  6
3  15  5
4  54  3
5  55  3
6  56  3
7  57  3
9  19  5

$$$$
53480463
  -OEChem-03091715332D

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 50 51  1  0  0  0  0
 50125  1  0  0  0  0
 50126  1  0  0  0  0
 51127  1  0  0  0  0
 51128  1  0  0  0  0
 51129  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53480463

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1210

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
22

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiDSCAAAAAAgAAAICAEAAAgAABIAAQACAAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,10R,13R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate

> <PUBCHEM_IUPAC_CAS_NAME>
(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoic acid [(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoic acid [(3S,10R,13R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C49H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-47(50)51-42-34-36-48(5)41(38-42)30-31-43-45-33-32-44(40(4)28-26-27-39(2)3)49(45,6)37-35-46(43)48/h8-9,11-12,14-15,17-18,20-21,30,39-40,42-46H,7,10,13,16,19,22-29,31-38H2,1-6H3/b9-8-,12-11-,15-14-,18-17-,21-20-/t40-,42+,43?,44?,45?,46?,48+,49-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XOLZNHXNFMEUGA-MCPSVCLNSA-N

> <PUBCHEM_XLOGP3_AA>
16

> <PUBCHEM_EXACT_MASS>
698.6

> <PUBCHEM_MOLECULAR_FORMULA>
C49H78O2

> <PUBCHEM_MOLECULAR_WEIGHT>
699.161

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@H]1CC[C@@]2(C3CC[C@]4(C(C3CC=C2C1)CCC4[C@H](C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
698.6

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
51

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
5

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  5
14  24  6
3  15  5
4  52  3
5  53  3
6  54  3
7  55  3
9  19  5

$$$$
53480461
  -OEChem-03091715332D

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 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 88  1  0  0  0  0
 28 29  1  0  0  0  0
 29 32  1  0  0  0  0
 29 89  1  0  0  0  0
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 30 95  1  0  0  0  0
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 31 92  1  0  0  0  0
 31 93  1  0  0  0  0
 32 33  1  0  0  0  0
 32 97  1  0  0  0  0
 32 98  1  0  0  0  0
 33 34  1  0  0  0  0
 33 99  1  0  0  0  0
 33100  1  0  0  0  0
 34 35  2  0  0  0  0
 34101  1  0  0  0  0
 35 36  1  0  0  0  0
 35102  1  0  0  0  0
 36 37  1  0  0  0  0
 36103  1  0  0  0  0
 36104  1  0  0  0  0
 37 38  2  0  0  0  0
 37105  1  0  0  0  0
 38 39  1  0  0  0  0
 38106  1  0  0  0  0
 39 40  1  0  0  0  0
 39107  1  0  0  0  0
 39108  1  0  0  0  0
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 40109  1  0  0  0  0
 41 42  1  0  0  0  0
 41110  1  0  0  0  0
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 42112  1  0  0  0  0
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 43113  1  0  0  0  0
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 44115  1  0  0  0  0
 44116  1  0  0  0  0
 45 46  1  0  0  0  0
 45117  1  0  0  0  0
 45118  1  0  0  0  0
 46 47  1  0  0  0  0
 46119  1  0  0  0  0
 46120  1  0  0  0  0
 47 48  1  0  0  0  0
 47121  1  0  0  0  0
 47122  1  0  0  0  0
 48 49  1  0  0  0  0
 48123  1  0  0  0  0
 48124  1  0  0  0  0
 49125  1  0  0  0  0
 49126  1  0  0  0  0
 49127  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53480461

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1090

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
22

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiDSCAAAAAAgAAAICAEAAAgAABIAAQACAAAEwAAIAAOIwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,10R,13R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate

> <PUBCHEM_IUPAC_CAS_NAME>
(5Z,8Z,11Z)-eicosa-5,8,11-trienoic acid [(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5Z,8Z,11Z)-eicosa-5,8,11-trienoic acid [(3S,10R,13R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C47H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-45(48)49-40-32-34-46(5)39(36-40)28-29-41-43-31-30-42(38(4)26-24-25-37(2)3)47(43,6)35-33-44(41)46/h14-15,17-18,20-21,28,37-38,40-44H,7-13,16,19,22-27,29-36H2,1-6H3/b15-14-,18-17-,21-20-/t38-,40+,41?,42?,43?,44?,46+,47-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XQWTZYBOKFFMKJ-HXQMAXTDSA-N

> <PUBCHEM_XLOGP3_AA>
16.3

> <PUBCHEM_EXACT_MASS>
674.6

> <PUBCHEM_MOLECULAR_FORMULA>
C47H78O2

> <PUBCHEM_MOLECULAR_WEIGHT>
675.139

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCC=CCC=CCC=CCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H]1CC[C@@]2(C3CC[C@]4(C(C3CC=C2C1)CCC4[C@H](C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
674.6

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
49

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  5
14  24  6
3  15  5
4  50  3
5  51  3
6  52  3
7  53  3
9  19  5

$$$$
53480460
  -OEChem-03091715332D

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M  END
> <PUBCHEM_COMPOUND_CID>
53480460

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1040

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
26

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiDSCAAAAAAgAAAICAEAAAgAABIAAQACAAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,10R,13R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-docos-13-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-13-docosenoic acid [(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-docos-13-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-docos-13-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-docos-13-enoic acid [(3S,10R,13R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C49H86O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-47(50)51-42-34-36-48(5)41(38-42)30-31-43-45-33-32-44(40(4)28-26-27-39(2)3)49(45,6)37-35-46(43)48/h14-15,30,39-40,42-46H,7-13,16-29,31-38H2,1-6H3/b15-14-/t40-,42+,43?,44?,45?,46?,48+,49-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SQHUGNAFKZZXOT-JWTURFAQSA-N

> <PUBCHEM_XLOGP3_AA>
18.8

> <PUBCHEM_EXACT_MASS>
706.663

> <PUBCHEM_MOLECULAR_FORMULA>
C49H86O2

> <PUBCHEM_MOLECULAR_WEIGHT>
707.225

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCC=CCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C3CC[C@]4(C(C3CC=C2C1)CCC4[C@H](C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
706.663

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
51

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  5
14  24  6
3  15  5
4  52  3
5  53  3
6  54  3
7  55  3
9  19  5

$$$$
53480459
  -OEChem-03091715332D

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 23  1  1  1  0  0  0
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 14 24  1  6  0  0  0
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 33 34  1  0  0  0  0
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 33100  1  0  0  0  0
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 34101  1  0  0  0  0
 34102  1  0  0  0  0
 35 36  1  0  0  0  0
 35103  1  0  0  0  0
 35104  1  0  0  0  0
 36 37  1  0  0  0  0
 36105  1  0  0  0  0
 36106  1  0  0  0  0
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 38108  1  0  0  0  0
 39 40  1  0  0  0  0
 39109  1  0  0  0  0
 39110  1  0  0  0  0
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 46119  1  0  0  0  0
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 47120  1  0  0  0  0
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 48121  1  0  0  0  0
 48122  1  0  0  0  0
 49123  1  0  0  0  0
 49124  1  0  0  0  0
 49125  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53480459

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1140

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
21

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiDSCAAAAAAgAAAICAEAAAgAABIAAQACAAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,10R,13R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate

> <PUBCHEM_IUPAC_CAS_NAME>
(8Z,11Z,14Z,17Z)-eicosa-8,11,14,17-tetraenoic acid [(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8Z,11Z,14Z,17Z)-eicosa-8,11,14,17-tetraenoic acid [(3S,10R,13R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C47H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-45(48)49-40-32-34-46(5)39(36-40)28-29-41-43-31-30-42(38(4)26-24-25-37(2)3)47(43,6)35-33-44(41)46/h8-9,11-12,14-15,17-18,28,37-38,40-44H,7,10,13,16,19-27,29-36H2,1-6H3/b9-8-,12-11-,15-14-,18-17-/t38-,40+,41?,42?,43?,44?,46+,47-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HZUAPDDXDDVFOX-FETKFLJASA-N

> <PUBCHEM_XLOGP3_AA>
15.6

> <PUBCHEM_EXACT_MASS>
672.585

> <PUBCHEM_MOLECULAR_FORMULA>
C47H76O2

> <PUBCHEM_MOLECULAR_WEIGHT>
673.123

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@H]1CC[C@@]2(C3CC[C@]4(C(C3CC=C2C1)CCC4[C@H](C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
672.585

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
49

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  5
14  24  6
3  15  5
4  50  3
5  51  3
6  52  3
7  53  3
9  19  5

$$$$
53480458
  -OEChem-03091715332D

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 31 89  1  0  0  0  0
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 31 91  1  0  0  0  0
 32 33  1  0  0  0  0
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 34100  1  0  0  0  0
 35 36  2  0  0  0  0
 35101  1  0  0  0  0
 36 37  1  0  0  0  0
 36102  1  0  0  0  0
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 43112  1  0  0  0  0
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 45116  1  0  0  0  0
 46 47  1  0  0  0  0
 46117  1  0  0  0  0
 46118  1  0  0  0  0
 47119  1  0  0  0  0
 47120  1  0  0  0  0
 47121  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53480458

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1060

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
20

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiDSCAAAAAAgAAAICAEAAAgAABIAAQACAAAEwAAIAAOIyPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,10R,13R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate

> <PUBCHEM_IUPAC_CAS_NAME>
(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid [(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid [(3S,10R,13R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C45H74O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h11-12,14-15,17-18,26,35-36,38-42H,7-10,13,16,19-25,27-34H2,1-6H3/b12-11-,15-14-,18-17-/t36-,38+,39?,40?,41?,42?,44+,45-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GOHHVMNZYOLIPQ-BMVHEVBDSA-N

> <PUBCHEM_XLOGP3_AA>
15.2

> <PUBCHEM_EXACT_MASS>
646.569

> <PUBCHEM_MOLECULAR_FORMULA>
C45H74O2

> <PUBCHEM_MOLECULAR_WEIGHT>
647.085

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC=CCC=CCC=CCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H]1CC[C@@]2(C3CC[C@]4(C(C3CC=C2C1)CCC4[C@H](C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
646.569

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
47

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  5
14  24  6
3  15  5
4  48  3
5  49  3
6  50  3
7  51  3
9  19  5

$$$$
53480457
  -OEChem-03091715332D

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   25.8306    0.7667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4551   -3.7831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0319    1.8062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1564    1.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1090    0.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5069    2.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9137    1.8919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.5265    1.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.1198    1.9234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 23  1  1  1  0  0  0
  1 28  1  0  0  0  0
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 29 32  1  0  0  0  0
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 29 88  1  0  0  0  0
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 31 91  1  0  0  0  0
 32 33  1  0  0  0  0
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 33 34  1  0  0  0  0
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 33 98  1  0  0  0  0
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 34100  1  0  0  0  0
 35 36  1  0  0  0  0
 35101  1  0  0  0  0
 35102  1  0  0  0  0
 36 37  1  0  0  0  0
 36103  1  0  0  0  0
 36104  1  0  0  0  0
 37 38  1  0  0  0  0
 37105  1  0  0  0  0
 37106  1  0  0  0  0
 38 39  1  0  0  0  0
 38107  1  0  0  0  0
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 39110  1  0  0  0  0
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 40111  1  0  0  0  0
 40112  1  0  0  0  0
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 41114  1  0  0  0  0
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 42115  1  0  0  0  0
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 43117  1  0  0  0  0
 43118  1  0  0  0  0
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 44119  1  0  0  0  0
 44120  1  0  0  0  0
 45 46  1  0  0  0  0
 45121  1  0  0  0  0
 45122  1  0  0  0  0
 46 47  1  0  0  0  0
 46123  1  0  0  0  0
 46124  1  0  0  0  0
 47125  1  0  0  0  0
 47126  1  0  0  0  0
 47127  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53480457

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
934

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
23

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiDSCAAAAAAgAAAACAEAAAgAABIAAQACAAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,10R,13R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octadecanoate

> <PUBCHEM_IUPAC_CAS_NAME>
octadecanoic acid [(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octadecanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octadecanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
stearic acid [(3S,10R,13R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C45H80O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h26,35-36,38-42H,7-25,27-34H2,1-6H3/t36-,38+,39?,40?,41?,42?,44+,45-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XHRPOTDGOASDJS-GHOVPUJYSA-N

> <PUBCHEM_XLOGP3_AA>
17.5

> <PUBCHEM_EXACT_MASS>
652.616

> <PUBCHEM_MOLECULAR_FORMULA>
C45H80O2

> <PUBCHEM_MOLECULAR_WEIGHT>
653.133

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C3CC[C@]4(C(C3CC=C2C1)CCC4[C@H](C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
652.616

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
47

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  5
14  24  6
3  15  5
4  48  3
5  49  3
6  50  3
7  51  3
9  19  5

$$$$
53480456
  -OEChem-03091715332D

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   14.6362    0.3735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8381    0.3889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7825    0.3380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1673    0.9627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5426    0.3475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 23  1  1  1  0  0  0
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 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 32  1  0  0  0  0
 29 83  1  0  0  0  0
 29 84  1  0  0  0  0
 30 88  1  0  0  0  0
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 31 85  1  0  0  0  0
 31 86  1  0  0  0  0
 31 87  1  0  0  0  0
 32 33  1  0  0  0  0
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 40106  1  0  0  0  0
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 41107  1  0  0  0  0
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 42109  1  0  0  0  0
 42110  1  0  0  0  0
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 43112  1  0  0  0  0
 43113  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53480456

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
915

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
18

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiDSCAAAAAAgAAAICAEAAAgAABIAAQACAAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,10R,13R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-tetradec-9-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-9-tetradecenoic acid [(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-tetradec-9-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-tetradec-9-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-tetradec-9-enoic acid [(3S,10R,13R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C41H70O2/c1-7-8-9-10-11-12-13-14-15-16-17-21-39(42)43-34-26-28-40(5)33(30-34)22-23-35-37-25-24-36(32(4)20-18-19-31(2)3)41(37,6)29-27-38(35)40/h10-11,22,31-32,34-38H,7-9,12-21,23-30H2,1-6H3/b11-10-/t32-,34+,35?,36?,37?,38?,40+,41-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LAMGDJMPDNVWTB-GUIVWMAFSA-N

> <PUBCHEM_XLOGP3_AA>
14.4

> <PUBCHEM_EXACT_MASS>
594.538

> <PUBCHEM_MOLECULAR_FORMULA>
C41H70O2

> <PUBCHEM_MOLECULAR_WEIGHT>
595.009

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC=CCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC/C=C\CCCCCCCC(=O)O[C@H]1CC[C@@]2(C3CC[C@]4(C(C3CC=C2C1)CCC4[C@H](C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
594.538

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
43

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  5
14  24  6
3  15  5
4  44  3
5  45  3
6  46  3
7  47  3
9  19  5

$$$$
53477894
  -OEChem-03091715332D

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   28.5487    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.7242   -3.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8563   -3.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9922   -3.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1243   -3.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6602   -3.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.1630    1.2371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3335    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   24.0935    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   21.5289   -4.1785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9921   -1.4929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5850   -2.1795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.9694    0.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.5627    0.7667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1871   -3.7831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7640    1.8062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8884    1.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8410    0.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.2389    2.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.6457    1.8919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.2586    1.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.8518    1.9234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.9627    2.4998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1880   -4.1265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   28.3423    4.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.4668    4.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 33100  1  0  0  0  0
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 37108  1  0  0  0  0
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 39112  1  0  0  0  0
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 45123  1  0  0  0  0
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 48129  1  0  0  0  0
 48130  1  0  0  0  0
 49131  1  0  0  0  0
 49132  1  0  0  0  0
 49133  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53477894

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
965

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
25

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiDSCAAAAAAgAAAACAEAAAgAABIAAQACAAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,10R,13R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] icosanoate

> <PUBCHEM_IUPAC_CAS_NAME>
eicosanoic acid [(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] icosanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] icosanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
arachidic acid [(3S,10R,13R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C47H84O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-45(48)49-40-32-34-46(5)39(36-40)28-29-41-43-31-30-42(38(4)26-24-25-37(2)3)47(43,6)35-33-44(41)46/h28,37-38,40-44H,7-27,29-36H2,1-6H3/t38-,40+,41?,42?,43?,44?,46+,47-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SUOVMGLZSOAHJY-YEYBIBAWSA-N

> <PUBCHEM_XLOGP3_AA>
18.6

> <PUBCHEM_EXACT_MASS>
680.647

> <PUBCHEM_MOLECULAR_FORMULA>
C47H84O2

> <PUBCHEM_MOLECULAR_WEIGHT>
681.187

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C3CC[C@]4(C(C3CC=C2C1)CCC4[C@H](C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
680.647

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
49

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  5
14  24  6
3  15  5
4  50  3
5  51  3
6  52  3
7  53  3
9  19  5

$$$$
53477887
  -OEChem-03091715332D

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   25.5955   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7024    0.6478    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   26.4455    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   28.6809    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9204   -3.1631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.0345    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9916    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9701    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2807    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1883   -3.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3204   -3.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2592    3.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6129    3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4563   -3.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5883   -3.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7242   -3.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8563   -3.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9922   -3.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1243   -3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2602   -3.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3922   -3.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5281   -3.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6602   -3.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7961   -3.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0641   -3.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1961   -3.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3320   -3.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -3.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -3.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5354   -2.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.3189   -2.5267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4496   -1.1824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.2314   -0.1708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9780    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1809    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.1407   -2.4791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.9291   -2.2214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5014   -0.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1029   -0.7151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.4362   -1.5222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.4362   -0.6927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8136   -3.7293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2047   -3.0334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.8707    0.4725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.0655    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.4455    1.0126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8255    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2848   -1.0835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4867   -1.0682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6999   -4.2967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4311   -1.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8159   -0.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1912   -1.1095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4627   -4.1816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2610   -4.1785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7242   -1.4929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3171   -2.1795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.7015    0.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.2947    0.7667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9192   -3.7831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.4960    1.8062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.6205    1.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.5731    0.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.9710    2.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.3777    1.8919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.9906    1.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   30.5839    1.9234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.6740    2.8334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9200   -4.1265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7171   -4.1296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   31.3871    2.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   31.8659    3.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   31.1314    3.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   30.0743    4.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.1988    4.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.1514    3.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   18.0596   -2.6733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   17.9850   -4.1229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   16.3276   -2.6666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1314   -2.6466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2598   -4.0931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0569   -4.0962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1965   -2.6430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3994   -2.6399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6674   -2.6332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5928   -4.0828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7324   -2.6296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4712   -2.6132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4619   -3.8942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -4.1245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 23  1  1  1  0  0  0
  1 28  1  0  0  0  0
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 32100  1  0  0  0  0
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 33101  1  0  0  0  0
 33102  1  0  0  0  0
 34 35  1  0  0  0  0
 34103  1  0  0  0  0
 34104  1  0  0  0  0
 35 36  1  0  0  0  0
 35105  1  0  0  0  0
 35106  1  0  0  0  0
 36 37  1  0  0  0  0
 36107  1  0  0  0  0
 36108  1  0  0  0  0
 37 38  1  0  0  0  0
 37109  1  0  0  0  0
 37110  1  0  0  0  0
 38 39  1  0  0  0  0
 38111  1  0  0  0  0
 38112  1  0  0  0  0
 39 40  1  0  0  0  0
 39113  1  0  0  0  0
 39114  1  0  0  0  0
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 40115  1  0  0  0  0
 40116  1  0  0  0  0
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 41117  1  0  0  0  0
 41118  1  0  0  0  0
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 42119  1  0  0  0  0
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 43121  1  0  0  0  0
 43122  1  0  0  0  0
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 44123  1  0  0  0  0
 44124  1  0  0  0  0
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 45125  1  0  0  0  0
 45126  1  0  0  0  0
 46 47  1  0  0  0  0
 46127  1  0  0  0  0
 46128  1  0  0  0  0
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 47129  1  0  0  0  0
 47130  1  0  0  0  0
 48 49  1  0  0  0  0
 48131  1  0  0  0  0
 48132  1  0  0  0  0
 49 50  1  0  0  0  0
 49133  1  0  0  0  0
 49134  1  0  0  0  0
 50 51  1  0  0  0  0
 50135  1  0  0  0  0
 50136  1  0  0  0  0
 51137  1  0  0  0  0
 51138  1  0  0  0  0
 51139  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53477887

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
996

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
27

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiDSCAAAAAAgAAAACAEAAAgAABIAAQACAAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,10R,13R)-17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] docosanoate

> <PUBCHEM_IUPAC_CAS_NAME>
docosanoic acid [(3S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] docosanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] docosanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
behenic acid [(3S,10R,13R)-17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C49H88O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-47(50)51-42-34-36-48(5)41(38-42)30-31-43-45-33-32-44(40(4)28-26-27-39(2)3)49(45,6)37-35-46(43)48/h30,39-40,42-46H,7-29,31-38H2,1-6H3/t40?,42-,43?,44?,45?,46?,48-,49+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WBOQXYUYHINMOC-GWMNXFDSSA-N

> <PUBCHEM_XLOGP3_AA>
19.7

> <PUBCHEM_EXACT_MASS>
708.678

> <PUBCHEM_MOLECULAR_FORMULA>
C49H88O2

> <PUBCHEM_MOLECULAR_WEIGHT>
709.241

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C3CC[C@]4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
708.678

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
51

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  5
14  66  3
3  15  5
4  52  3
5  53  3
6  54  3
7  55  3
9  19  5

$$$$
53477794
  -OEChem-03091715332D

131134  0     1  0  0  0  0  0999 V2000
   15.8794   -0.7094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0192    0.7939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2725    2.3429    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.2725    1.3429    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   20.4065    0.8429    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   19.5405    1.3429    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   22.2187    2.6476    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   20.4065    2.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
53477794

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1010

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
24

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiDSCAAAAAAgAAAICAEAAAgAABIAAQACAAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,10R,13R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-icos-11-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-11-eicosenoic acid [(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-icos-11-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-icos-11-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-eicos-11-enoic acid [(3S,10R,13R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C47H82O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-45(48)49-40-32-34-46(5)39(36-40)28-29-41-43-31-30-42(38(4)26-24-25-37(2)3)47(43,6)35-33-44(41)46/h14-15,28,37-38,40-44H,7-13,16-27,29-36H2,1-6H3/b15-14-/t38-,40+,41?,42?,43?,44?,46+,47-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OWTYWMJVQZQWFH-JQTKPCACSA-N

> <PUBCHEM_XLOGP3_AA>
17.7

> <PUBCHEM_EXACT_MASS>
678.631

> <PUBCHEM_MOLECULAR_FORMULA>
C47H82O2

> <PUBCHEM_MOLECULAR_WEIGHT>
679.171

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCC=CCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCC/C=C\CCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C3CC[C@]4(C(C3CC=C2C1)CCC4[C@H](C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
678.631

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
49

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  5
14  24  6
3  15  5
4  50  3
5  51  3
6  52  3
7  53  3
9  19  5

$$$$
53477793
  -OEChem-03091715332D

125128  0     1  0  0  0  0  0999 V2000
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   24.2359    5.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.1362    2.5695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2828   -0.4646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4112   -1.9111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2082   -1.9142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3478   -0.4610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5507   -0.4579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4762   -1.9075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6157   -0.4543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8187   -0.4512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9471   -1.8978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7441   -1.9008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4857   -0.3010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0797   -1.1056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8214   -3.0011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2225   -2.3124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5338   -2.3309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1326   -3.0196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9496   -4.4977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3507   -3.8090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6620   -3.8276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2608   -4.5163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0778   -5.9944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4789   -5.3057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -5.3695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -6.2156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -6.4458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 23  1  1  1  0  0  0
  1 28  1  0  0  0  0
  2 28  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 48  1  0  0  0  0
  5  6  1  0  0  0  0
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  9 17  1  0  0  0  0
  9 19  1  1  0  0  0
 10 12  1  0  0  0  0
 10 54  1  0  0  0  0
 10 55  1  0  0  0  0
 11 56  1  0  0  0  0
 11 57  1  0  0  0  0
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 13 18  1  0  0  0  0
 13 60  1  0  0  0  0
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 14 22  1  0  0  0  0
 14 24  1  6  0  0  0
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 22 77  1  0  0  0  0
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 24 80  1  0  0  0  0
 24 81  1  0  0  0  0
 25 26  1  0  0  0  0
 25 82  1  0  0  0  0
 25 83  1  0  0  0  0
 26 27  1  0  0  0  0
 26 84  1  0  0  0  0
 26 85  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 86  1  0  0  0  0
 28 29  1  0  0  0  0
 29 32  1  0  0  0  0
 29 87  1  0  0  0  0
 29 88  1  0  0  0  0
 30 89  1  0  0  0  0
 30 90  1  0  0  0  0
 30 91  1  0  0  0  0
 31 92  1  0  0  0  0
 31 93  1  0  0  0  0
 31 94  1  0  0  0  0
 32 33  1  0  0  0  0
 32 95  1  0  0  0  0
 32 96  1  0  0  0  0
 33 34  1  0  0  0  0
 33 97  1  0  0  0  0
 33 98  1  0  0  0  0
 34 35  1  0  0  0  0
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 34100  1  0  0  0  0
 35 36  1  0  0  0  0
 35101  1  0  0  0  0
 35102  1  0  0  0  0
 36 37  1  0  0  0  0
 36103  1  0  0  0  0
 36104  1  0  0  0  0
 37 38  1  0  0  0  0
 37105  1  0  0  0  0
 37106  1  0  0  0  0
 38 39  1  0  0  0  0
 38107  1  0  0  0  0
 38108  1  0  0  0  0
 39 40  1  0  0  0  0
 39109  1  0  0  0  0
 39110  1  0  0  0  0
 40 41  2  0  0  0  0
 40111  1  0  0  0  0
 41 42  1  0  0  0  0
 41112  1  0  0  0  0
 42 43  1  0  0  0  0
 42113  1  0  0  0  0
 42114  1  0  0  0  0
 43 44  1  0  0  0  0
 43115  1  0  0  0  0
 43116  1  0  0  0  0
 44 45  1  0  0  0  0
 44117  1  0  0  0  0
 44118  1  0  0  0  0
 45 46  1  0  0  0  0
 45119  1  0  0  0  0
 45120  1  0  0  0  0
 46 47  1  0  0  0  0
 46121  1  0  0  0  0
 46122  1  0  0  0  0
 47123  1  0  0  0  0
 47124  1  0  0  0  0
 47125  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53477793

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
977

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
22

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiDSCAAAAAAgAAAICAEAAAgAABIAAQACAAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,10R,13R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-11-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-11-octadecenoic acid [(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-11-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-11-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-octadec-11-enoic acid [(3S,10R,13R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C45H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h12-13,26,35-36,38-42H,7-11,14-25,27-34H2,1-6H3/b13-12-/t36-,38+,39?,40?,41?,42?,44+,45-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BNQAKMBVXYXXED-XZMNDPPTSA-N

> <PUBCHEM_XLOGP3_AA>
16.6

> <PUBCHEM_EXACT_MASS>
650.6

> <PUBCHEM_MOLECULAR_FORMULA>
C45H78O2

> <PUBCHEM_MOLECULAR_WEIGHT>
651.117

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCC=CCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC/C=C\CCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C3CC[C@]4(C(C3CC=C2C1)CCC4[C@H](C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
650.6

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
47

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  5
14  24  6
3  15  5
4  48  3
5  49  3
6  50  3
7  51  3
9  19  5

$$$$
44630194
  -OEChem-03091715332D

 92 95  0     1  0  0  0  0  0999 V2000
    8.0602   -3.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3282   -3.6531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000   -2.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4533   -0.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4533   -1.6074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5873   -2.1074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7212   -1.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3995   -0.3027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5873   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8112   -2.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3995   -1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7212   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9831   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6033   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7102    0.6478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4533    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8032   -3.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8844   -1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7053   -3.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8189   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8678   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9365   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6887    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.1631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0423    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9993    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9778    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2885    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1961   -3.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2670    3.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6207    3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -3.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -3.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5432   -2.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3266   -2.5267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4574   -1.1824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2392   -0.1708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9858    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1887    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1485   -2.4791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9369   -2.2214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5092   -0.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1107   -0.7151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4440   -1.5222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4440   -0.6927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8214   -3.7293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2125   -3.0334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9028    1.2371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0733    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4533    1.0126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8333    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2926   -1.0835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4945   -1.0682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7077   -4.2967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4389   -1.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8237   -0.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1990   -1.1095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4705   -4.1816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2687   -4.1785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7320   -1.4929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3249   -2.1795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7092    0.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3025    0.7667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9270   -3.7831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5038    1.8062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6283    1.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5809    0.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9788    2.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3855    1.8919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9984    1.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5917    1.9234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6818    2.8334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0821    4.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2066    4.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1592    3.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3949    2.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8737    3.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1392    3.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8644   -2.6763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0674   -2.6733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1958   -4.1198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9928   -4.1229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1324   -2.6697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3353   -2.6666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4637   -4.1131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2608   -4.1162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -2.6007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.8243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -3.6721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 24  1  1  1  0  0  0
  1 29  1  0  0  0  0
  2 29  1  0  0  0  0
  2 32  1  0  0  0  0
  3 29  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  1  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 37  1  6  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 38  1  1  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 39  1  6  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 40  1  6  0  0  0
  9 12  1  0  0  0  0
  9 41  1  0  0  0  0
  9 42  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 20  1  1  0  0  0
 11 13  1  0  0  0  0
 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
 12 45  1  0  0  0  0
 12 46  1  0  0  0  0
 13 47  1  0  0  0  0
 13 48  1  0  0  0  0
 14 19  1  0  0  0  0
 14 49  1  0  0  0  0
 14 50  1  0  0  0  0
 15 23  1  0  0  0  0
 15 25  1  6  0  0  0
 15 51  1  0  0  0  0
 16 52  1  0  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 17 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 21 24  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
 22 24  1  0  0  0  0
 22 63  1  0  0  0  0
 22 64  1  0  0  0  0
 23 26  1  0  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 24 67  1  0  0  0  0
 25 68  1  0  0  0  0
 25 69  1  0  0  0  0
 25 70  1  0  0  0  0
 26 27  1  0  0  0  0
 26 71  1  0  0  0  0
 26 72  1  0  0  0  0
 27 28  1  0  0  0  0
 27 73  1  0  0  0  0
 27 74  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 75  1  0  0  0  0
 30 79  1  0  0  0  0
 30 80  1  0  0  0  0
 30 81  1  0  0  0  0
 31 76  1  0  0  0  0
 31 77  1  0  0  0  0
 31 78  1  0  0  0  0
 32 33  1  0  0  0  0
 32 82  1  0  0  0  0
 32 83  1  0  0  0  0
 33 34  1  0  0  0  0
 33 84  1  0  0  0  0
 33 85  1  0  0  0  0
 34 35  1  0  0  0  0
 34 86  1  0  0  0  0
 34 87  1  0  0  0  0
 35 36  1  0  0  0  0
 35 88  1  0  0  0  0
 35 89  1  0  0  0  0
 36 90  1  0  0  0  0
 36 91  1  0  0  0  0
 36 92  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44630194

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
771

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiBCCAAAAAAgAAAACAAAAAgQAAIAAQAgAAAEwAAMAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] pentyl carbonate

> <PUBCHEM_IUPAC_CAS_NAME>
carbonic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] pentyl ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] pentyl carbonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] pentyl carbonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
carbonic acid amyl [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C33H56O3/c1-7-8-9-21-35-31(34)36-26-17-19-32(5)25(22-26)13-14-27-29-16-15-28(24(4)12-10-11-23(2)3)33(29,6)20-18-30(27)32/h13,23-24,26-30H,7-12,14-22H2,1-6H3/t24-,26+,27+,28-,29+,30+,32+,33-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
AXZGKUVSDXMPGA-FLFWOSPYSA-N

> <PUBCHEM_XLOGP3_AA>
11.3

> <PUBCHEM_EXACT_MASS>
500.423

> <PUBCHEM_MOLECULAR_FORMULA>
C33H56O3

> <PUBCHEM_MOLECULAR_WEIGHT>
500.808

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCOC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCOC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
35.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
500.423

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
24  1  5
10  20  5
15  25  6
4  16  5
5  37  6
6  38  5
7  39  6
8  40  6

$$$$
44630193
  -OEChem-03091715332D

 89 92  0     1  0  0  0  0  0999 V2000
    7.1961   -3.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.6531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3359   -2.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5892   -0.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5892   -1.6074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7232   -2.1074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8571   -1.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   11.7232   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9472   -2.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   14.1190   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7392   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8461    0.6478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5892    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9391   -3.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0203   -1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8412   -3.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9548   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0037   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0724   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8246    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0641   -3.1631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1782    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1352    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1138    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4244    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3320   -3.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4029    3.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7566    3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -3.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -3.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.2951    3.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0096    3.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2751    3.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0003   -2.6763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4712   -2.6666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3079   -4.1779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 35 89  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44630193

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
756

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiBCCAAAAAAgAAAACAAAAAgQAAIAAQAgAAAEwAAMAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
butyl [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate

> <PUBCHEM_IUPAC_CAS_NAME>
carbonic acid butyl [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
butyl [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
butyl [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
carbonic acid butyl [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C32H54O3/c1-7-8-20-34-30(33)35-25-16-18-31(5)24(21-25)12-13-26-28-15-14-27(23(4)11-9-10-22(2)3)32(28,6)19-17-29(26)31/h12,22-23,25-29H,7-11,13-21H2,1-6H3/t23-,25+,26+,27-,28+,29+,31+,32-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PHGPOYKRNJWODC-PTHRTHQKSA-N

> <PUBCHEM_XLOGP3_AA>
10.8

> <PUBCHEM_EXACT_MASS>
486.407

> <PUBCHEM_MOLECULAR_FORMULA>
C32H54O3

> <PUBCHEM_MOLECULAR_WEIGHT>
486.781

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCOC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCOC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
35.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
486.407

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
24  1  5
10  20  5
15  25  6
4  16  5
5  36  6
6  37  5
7  38  6
8  39  6

$$$$
20055614
  -OEChem-03091715332D

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   15.1391    2.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6830   -1.7339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5971   -0.4637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9635    0.2244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4646   -1.4608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1382    2.1098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7314    2.6422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8216    3.5522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0676   -3.4078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8646   -3.4108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2219    4.8384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3464    4.8858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2990    4.0103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5346    3.2796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0135    4.0141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2789    4.4929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0042   -1.9576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2071   -1.9545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742   -1.8044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678   -4.2397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681   -2.6089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8617   -5.0443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -4.2289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 23  1  1  1  0  0  0
  1 28  1  0  0  0  0
  2 28  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 39  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 40  1  1  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 41  1  6  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 42  1  6  0  0  0
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  8 44  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  1  0  0  0
 10 12  1  0  0  0  0
 10 45  1  0  0  0  0
 10 46  1  0  0  0  0
 11 47  1  0  0  0  0
 11 48  1  0  0  0  0
 12 49  1  0  0  0  0
 12 50  1  0  0  0  0
 13 18  1  0  0  0  0
 13 51  1  0  0  0  0
 13 52  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  6  0  0  0
 14 53  1  0  0  0  0
 15 54  1  0  0  0  0
 15 55  1  0  0  0  0
 15 56  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 57  1  0  0  0  0
 17 58  1  0  0  0  0
 18 59  1  0  0  0  0
 19 60  1  0  0  0  0
 19 61  1  0  0  0  0
 19 62  1  0  0  0  0
 20 23  1  0  0  0  0
 20 63  1  0  0  0  0
 20 64  1  0  0  0  0
 21 23  1  0  0  0  0
 21 65  1  0  0  0  0
 21 66  1  0  0  0  0
 22 25  1  0  0  0  0
 22 67  1  0  0  0  0
 22 68  1  0  0  0  0
 23 69  1  0  0  0  0
 24 70  1  0  0  0  0
 24 71  1  0  0  0  0
 24 72  1  0  0  0  0
 25 26  1  0  0  0  0
 25 73  1  0  0  0  0
 25 74  1  0  0  0  0
 26 27  1  0  0  0  0
 26 75  1  0  0  0  0
 26 76  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 77  1  0  0  0  0
 28 29  1  0  0  0  0
 29 32  1  0  0  0  0
 29 78  1  0  0  0  0
 29 79  1  0  0  0  0
 30 83  1  0  0  0  0
 30 84  1  0  0  0  0
 30 85  1  0  0  0  0
 31 80  1  0  0  0  0
 31 81  1  0  0  0  0
 31 82  1  0  0  0  0
 32 33  1  0  0  0  0
 32 86  1  0  0  0  0
 32 87  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 88  1  0  0  0  0
 35 37  2  0  0  0  0
 35 89  1  0  0  0  0
 36 38  2  0  0  0  0
 36 90  1  0  0  0  0
 37 38  1  0  0  0  0
 37 91  1  0  0  0  0
 38 92  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20055614

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
836

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMEAAAAAAGCBAAAAGgAAAAAADxSgmAIyCIAABACIAiDSCAACAAAgAAAIiAEAAIgIIDKAERCCIAAkwAAIiAeIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-phenylpropanoate

> <PUBCHEM_IUPAC_CAS_NAME>
3-phenylpropanoic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-phenylpropanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-phenylpropanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-phenylpropionic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C36H54O2/c1-25(2)10-9-11-26(3)31-17-18-32-30-16-15-28-24-29(38-34(37)19-14-27-12-7-6-8-13-27)20-22-35(28,4)33(30)21-23-36(31,32)5/h6-8,12-13,15,25-26,29-33H,9-11,14,16-24H2,1-5H3/t26-,29+,30+,31-,32+,33+,35+,36-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KPNKAGLPVPTLGB-ZOJFKXTHSA-N

> <PUBCHEM_XLOGP3_AA>
11

> <PUBCHEM_EXACT_MASS>
518.412

> <PUBCHEM_MOLECULAR_FORMULA>
C36H54O2

> <PUBCHEM_MOLECULAR_WEIGHT>
518.826

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CCC5=CC=CC=C5)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)CCC5=CC=CC=C5)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
518.412

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  5
14  24  6
3  15  5
33  34  8
33  35  8
34  36  8
35  37  8
36  38  8
37  38  8
4  39  6
5  40  5
6  41  6
7  42  6
9  19  5

$$$$
13828666
  -OEChem-03091715332D

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   21.8361    5.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8115   -1.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2154   -0.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3474   -1.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.2012    2.5729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 44115  1  0  0  0  0
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 45117  1  0  0  0  0
 45118  1  0  0  0  0
 45119  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13828666

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
946

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
20

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiDSCAAAAAAgAAAICAEAAAgAABIAAQACAAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-hexadec-9-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-9-hexadecenoic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-hexadec-9-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-hexadec-9-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-hexadec-9-enoic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C43H74O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-41(44)45-36-28-30-42(5)35(32-36)24-25-37-39-27-26-38(34(4)22-20-21-33(2)3)43(39,6)31-29-40(37)42/h12-13,24,33-34,36-40H,7-11,14-23,25-32H2,1-6H3/b13-12-/t34-,36+,37+,38-,39+,40+,42+,43-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HODJWNWCVNUPAQ-XDOSKZMUSA-N

> <PUBCHEM_XLOGP3_AA>
15.5

> <PUBCHEM_EXACT_MASS>
622.569

> <PUBCHEM_MOLECULAR_FORMULA>
C43H74O2

> <PUBCHEM_MOLECULAR_WEIGHT>
623.063

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCC=CCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC/C=C\CCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
622.569

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
45

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  5
14  24  6
3  15  5
4  46  6
5  47  5
6  48  6
7  49  6
9  19  5

$$$$
10907651
  -OEChem-03091715332D

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   14.2596    1.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0840   -0.3369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4592   -0.9521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7307   -4.0241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5290   -4.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.9695    0.3918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5627    0.9242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1872   -3.6256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7640    1.9636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2390    2.5817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6458    2.0494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2587    1.5486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8519    2.0809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7414    3.7081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3424    4.2771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4669    4.3245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6551    2.7183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1339    3.4528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3994    3.9316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4195    3.4490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1343   -1.1877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7219   -3.6123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7344   -0.3723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3221   -2.7969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -0.4499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.6736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -1.5214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1 30  1  0  0  0  0
 25  2  1  1  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  1  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 39  1  6  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 40  1  1  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 41  1  6  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 42  1  6  0  0  0
 10 13  1  0  0  0  0
 10 43  1  0  0  0  0
 10 44  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 21  1  1  0  0  0
 12 14  1  0  0  0  0
 12 45  1  0  0  0  0
 12 46  1  0  0  0  0
 13 47  1  0  0  0  0
 13 48  1  0  0  0  0
 14 49  1  0  0  0  0
 14 50  1  0  0  0  0
 15 20  1  0  0  0  0
 15 51  1  0  0  0  0
 15 52  1  0  0  0  0
 16 24  1  0  0  0  0
 16 26  1  6  0  0  0
 16 53  1  0  0  0  0
 17 54  1  0  0  0  0
 17 55  1  0  0  0  0
 17 56  1  0  0  0  0
 18 20  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 20 59  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
 22 25  1  0  0  0  0
 22 63  1  0  0  0  0
 22 64  1  0  0  0  0
 23 25  1  0  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 24 27  1  0  0  0  0
 24 67  1  0  0  0  0
 24 68  1  0  0  0  0
 25 69  1  0  0  0  0
 26 70  1  0  0  0  0
 26 71  1  0  0  0  0
 26 72  1  0  0  0  0
 27 28  1  0  0  0  0
 27 73  1  0  0  0  0
 27 74  1  0  0  0  0
 28 29  1  0  0  0  0
 28 75  1  0  0  0  0
 28 76  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 77  1  0  0  0  0
 30 33  2  0  0  0  0
 30 34  1  0  0  0  0
 31 80  1  0  0  0  0
 31 81  1  0  0  0  0
 31 82  1  0  0  0  0
 32 78  1  0  0  0  0
 32 79  1  0  0  0  0
 32 83  1  0  0  0  0
 33 35  1  0  0  0  0
 33 84  1  0  0  0  0
 34 36  2  0  0  0  0
 34 85  1  0  0  0  0
 35 37  2  0  0  0  0
 35 86  1  0  0  0  0
 36 37  1  0  0  0  0
 36 87  1  0  0  0  0
 37 38  1  0  0  0  0
 38 88  1  0  0  0  0
 38 89  1  0  0  0  0
 38 90  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10907651

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
955

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MABAAAAAAAAAAAAAAAAAAYAAAAAwYMEAAAAAAGCBAAAAGgQAAAAADxSg2AIyAYAAAAKAAiBCAHBCAEAgAAAIiBgAAIgIICKAERCAIAAkwAAIiAeAwPAPkAAAAAAAAADgAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate

> <PUBCHEM_IUPAC_CAS_NAME>
4-methylbenzenesulfonic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-methylbenzenesulfonic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C34H52O3S/c1-23(2)8-7-9-25(4)30-16-17-31-29-15-12-26-22-27(37-38(35,36)28-13-10-24(3)11-14-28)18-20-33(26,5)32(29)19-21-34(30,31)6/h10-14,23,25,27,29-32H,7-9,15-22H2,1-6H3/t25-,27+,29+,30-,31+,32+,33+,34-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RNZDACWUXZHQMI-CRQOXBRUSA-N

> <PUBCHEM_XLOGP3_AA>
10.6

> <PUBCHEM_EXACT_MASS>
540.364

> <PUBCHEM_MOLECULAR_FORMULA>
C34H52O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
540.847

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)S(=O)(=O)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5C(C)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)S(=O)(=O)O[C@H]2CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@H]4CC=C3C2)CC[C@@H]5[C@H](C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
51.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
540.364

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  21  5
16  26  6
25  2  5
30  33  8
30  34  8
33  35  8
34  36  8
35  37  8
36  37  8
5  17  5
6  39  6
7  40  5
8  41  6
9  42  6

$$$$
6436907
  -OEChem-03091715332D

121124  0     1  0  0  0  0  0999 V2000
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   15.7350    0.9146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   16.6171   -0.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.9916    4.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3023    5.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2099   -0.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.2808    5.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6344    6.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4778   -0.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0138   -0.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1458   -1.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2817   -0.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4138   -1.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4099   -2.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5420   -2.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -3.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -4.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3984   -5.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2625   -5.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1304   -5.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.4711    1.3396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2530    2.3512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9996    2.8896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2025    2.8896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1622    0.0430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   15.1244    1.8070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4578    0.9999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   16.8351   -1.2073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   21.0122    3.9132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6054    4.4455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 35102  1  0  0  0  0
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 47120  1  0  0  0  0
 47121  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6436907

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1060

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
20

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiDSCAAAAAAgAAAICAEAAAgAABIAAQACAAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

> <PUBCHEM_IUPAC_CAS_NAME>
(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C45H74O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h8-9,11-12,14-15,26,35-36,38-42H,7,10,13,16-25,27-34H2,1-6H3/b9-8-,12-11-,15-14-/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FYMCIBHUFSIWCE-WVXFKAQASA-N

> <PUBCHEM_XLOGP3_AA>
15.2

> <PUBCHEM_EXACT_MASS>
646.569

> <PUBCHEM_MOLECULAR_FORMULA>
C45H74O2

> <PUBCHEM_MOLECULAR_WEIGHT>
647.085

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC=CCC=CCC=CCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
646.569

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
47

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  5
14  24  6
3  15  5
4  48  6
5  49  5
6  50  6
7  51  6
9  19  5

$$$$
6432200
  -OEChem-03091715332D

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    2.0487   -4.3988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8965   -4.1751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9032   -2.4469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6795   -1.5991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8317   -1.8228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0628    2.7183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5417    3.4528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8071    3.9316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7501    4.2771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8746    4.3245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8272    3.4490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
 23  2  1  1  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 33  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 34  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 35  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 36  1  0  0  0  0
  8 11  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 18  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  0  0  0  0
 14 47  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 23  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 23  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 22 25  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 25 26  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 26 27  1  0  0  0  0
 26 69  1  0  0  0  0
 26 70  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
 27 71  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
 29 75  1  0  0  0  0
 29 76  1  0  0  0  0
 29 77  1  0  0  0  0
 30 78  1  0  0  0  0
 30 79  1  0  0  0  0
 30 80  1  0  0  0  0
 31 81  1  0  0  0  0
 31 82  1  0  0  0  0
 31 83  1  0  0  0  0
 32 84  1  0  0  0  0
 32 85  1  0  0  0  0
 32 86  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6432200

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
689

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAgAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGhAAAEAADxSggAJCAAAAAAGAAiBCAAAAAAAgAAAACAAAAAgAAAIAAQAAAAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S)-17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethyl-silane

> <PUBCHEM_IUPAC_CAS_NAME>
[(3S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethylsilane

> <PUBCHEM_IUPAC_NAME>
[(3S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethylsilane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethyl-silane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(3S)-17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethyl-silane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H54OSi/c1-21(2)10-9-11-22(3)26-14-15-27-25-13-12-23-20-24(31-32(6,7)8)16-18-29(23,4)28(25)17-19-30(26,27)5/h12,21-22,24-28H,9-11,13-20H2,1-8H3/t22?,24-,25?,26?,27?,28?,29?,30?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CBVJJGRSRFXUPK-SPROIEHXSA-N

> <PUBCHEM_EXACT_MASS>
458.394

> <PUBCHEM_MOLECULAR_FORMULA>
C30H54OSi

> <PUBCHEM_MOLECULAR_WEIGHT>
458.846

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O[Si](C)(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CC[C@@H](C4)O[Si](C)(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
9.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
458.394

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
7

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  47  3
23  2  5
3  15  3
4  33  3
5  34  3
6  35  3
7  36  3
9  19  3

$$$$
5314029
  -OEChem-03091715332D

 74 77  0     1  0  0  0  0  0999 V2000
    2.5357   -4.0972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -1.0448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -2.0448    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -2.5448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -2.0448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750   -0.7401    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -2.5517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -2.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -1.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -1.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -3.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    0.2104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -0.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -3.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -1.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -4.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -1.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -4.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -2.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    0.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -3.6005    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5179    0.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    1.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    1.5734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    2.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7309    3.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7146    2.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -2.8901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -2.9642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -1.6198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7148   -0.6082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -2.9165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -2.6588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847   -0.4622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -1.1525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -1.9596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -1.1301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -4.1667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -3.4708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783    0.7997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488   -0.0448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.5752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088   -0.0448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -1.5209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -1.5056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -4.7341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -1.5565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993   -0.9317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -1.5469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -4.6190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -4.6159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -1.9303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -2.6169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848   -0.2030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    0.3293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -4.2205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    1.3688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    1.4162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    0.5407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    1.9868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    1.4545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.7851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4739    0.9537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0672    1.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1747    2.7165    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   11.7103    4.1430    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   12.3505    3.5439    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   11.1112    3.5028    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   13.3039    2.0206    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   12.5219    1.6239    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   13.0971    2.7011    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
 22  1  1  1  0  0  0
  1 65  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  1  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 29  1  6  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 30  1  1  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 31  1  6  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 32  1  6  0  0  0
  7 10  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  1  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 17  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 21  1  0  0  0  0
 13 23  1  6  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 22  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 22  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 24  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 25  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 25 26  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 68  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
M  ISO  7  68   2  69   2  70   2  71   2  72   2  73   2  74   2
M  END
> <PUBCHEM_COMPOUND_CID>
5314029

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
591

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(1R)-5,6,6,6-tetradeuterio-1-methyl-5-(trideuteriomethyl)hexyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6,7,7,7-tetradeuterio-6-(trideuteriomethyl)heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6,7,7,7-tetradeuterio-6-(trideuteriomethyl)heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6,7,7,7-tetradeuterio-6-(trideuteriomethyl)heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(1R)-5,6,6,6-tetradeuterio-1-methyl-5-(trideuteriomethyl)hexyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1/i1D3,2D3,18D

> <PUBCHEM_IUPAC_INCHIKEY>
HVYWMOMLDIMFJA-IFAPJKRJSA-N

> <PUBCHEM_XLOGP3>
8.7

> <PUBCHEM_EXACT_MASS>
393.399

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O

> <PUBCHEM_MOLECULAR_WEIGHT>
393.707

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
[2H]C([2H])([2H])C([2H])(CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C([2H])([2H])[2H]

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
393.399

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
7

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
22  1  5
13  23  6
2  14  5
3  29  6
4  30  5
5  31  6
6  32  6
8  18  5

$$$$
2734988
  -OEChem-03091715332D

 82 85  0     1  0  0  0  0  0999 V2000
    4.5961   -3.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359   -2.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892   -0.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9892   -1.6074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1232   -2.1074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2572   -1.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9354   -0.3027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1232   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3472   -2.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9354   -1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2572   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5190   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1392   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2461    0.6478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9892    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3391   -3.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4203   -1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2412   -3.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3549   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4724   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2246    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.1631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5783    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5353    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5138    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8244    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8029    3.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1566    3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -3.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0792   -2.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8626   -2.5267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9933   -1.1824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7751   -0.1708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5217    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7247    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6844   -2.4791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4728   -2.2214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0451   -0.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6466   -0.7151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9799   -1.5222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9799   -0.6927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3573   -3.7293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7484   -3.0334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6394    0.5200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6092    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892    1.0126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3692    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8285   -1.0835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0304   -1.0682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2436   -4.2967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9748   -1.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3596   -0.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7349   -1.1095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0064   -4.1816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8047   -4.1785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2679   -1.4929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608   -2.1795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2452    0.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8384    0.7667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9289   -2.8500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0397    1.8062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    1.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1168    0.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5147    2.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9214    1.8919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5343    1.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1276    1.9234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0170    3.5506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6181    4.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7425    4.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6951    3.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9308    2.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4096    3.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6751    3.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4637   -4.1265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2608   -4.1296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -2.6140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.8377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -3.6855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 23  1  1  1  0  0  0
  1 28  1  0  0  0  0
  2 28  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 33  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 34  1  1  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 35  1  6  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 36  1  6  0  0  0
  8 11  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  1  0  0  0
 10 12  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 18  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  6  0  0  0
 14 47  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 23  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 23  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 22 25  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 25 26  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 26 27  1  0  0  0  0
 26 69  1  0  0  0  0
 26 70  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 71  1  0  0  0  0
 28 31  1  0  0  0  0
 29 75  1  0  0  0  0
 29 76  1  0  0  0  0
 29 77  1  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
 31 32  1  0  0  0  0
 31 78  1  0  0  0  0
 31 79  1  0  0  0  0
 32 80  1  0  0  0  0
 32 81  1  0  0  0  0
 32 82  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2734988

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
708

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiDSCAAAAAAgAAAACAEAAAgAAAIAAQACAAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate

> <PUBCHEM_IUPAC_CAS_NAME>
propanoic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
propionic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H50O2/c1-7-28(31)32-23-15-17-29(5)22(19-23)11-12-24-26-14-13-25(21(4)10-8-9-20(2)3)30(26,6)18-16-27(24)29/h11,20-21,23-27H,7-10,12-19H2,1-6H3/t21-,23+,24+,25-,26+,27+,29+,30-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CCORPVHYPHHRKB-NXUCFJMCSA-N

> <PUBCHEM_XLOGP3_AA>
9.6

> <PUBCHEM_EXACT_MASS>
442.381

> <PUBCHEM_MOLECULAR_FORMULA>
C30H50O2

> <PUBCHEM_MOLECULAR_WEIGHT>
442.728

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
442.381

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  5
14  24  6
3  15  5
4  33  6
5  34  5
6  35  6
7  36  6
9  19  5

$$$$
2723614
  -OEChem-03091715332D

100103  0     1  0  0  0  0  0999 V2000
    9.7922   -3.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9320   -2.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1853   -0.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1853   -1.6074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3193   -2.1074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4533   -1.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.1315   -0.3027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3193   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5433   -2.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.1315   -1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4533   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7152   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3354   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4422    0.6478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1853    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5352   -3.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6164   -1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4373   -3.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5510   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5998   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6686   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4207    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6602   -3.1631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7744    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7314    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7099    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0205    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0602   -3.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9991    3.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3527    3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1961   -3.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3282   -3.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -3.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2753   -2.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0587   -2.5267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1894   -1.1824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9713   -0.1708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7178    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9208    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8805   -2.4791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6689   -2.2214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2412   -0.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8427   -0.7151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1760   -1.5222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1760   -0.6927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5534   -3.7293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9445   -3.0334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0008   -4.1785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   18.0345    0.7667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9278   -4.1198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7249   -4.1229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8644   -2.6697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0674   -2.6666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1958   -4.1131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9928   -4.1162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1324   -2.6630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3353   -2.6599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4637   -4.1065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2608   -4.1095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -2.5940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.8177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -3.6655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 23  1  1  1  0  0  0
  1 28  1  0  0  0  0
  2 28  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 39  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 40  1  1  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 41  1  6  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 42  1  6  0  0  0
  8 11  1  0  0  0  0
  8 43  1  0  0  0  0
  8 44  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  1  0  0  0
 10 12  1  0  0  0  0
 10 45  1  0  0  0  0
 10 46  1  0  0  0  0
 11 47  1  0  0  0  0
 11 48  1  0  0  0  0
 12 49  1  0  0  0  0
 12 50  1  0  0  0  0
 13 18  1  0  0  0  0
 13 51  1  0  0  0  0
 13 52  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  6  0  0  0
 14 53  1  0  0  0  0
 15 54  1  0  0  0  0
 15 55  1  0  0  0  0
 15 56  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 57  1  0  0  0  0
 17 58  1  0  0  0  0
 18 59  1  0  0  0  0
 19 60  1  0  0  0  0
 19 61  1  0  0  0  0
 19 62  1  0  0  0  0
 20 23  1  0  0  0  0
 20 63  1  0  0  0  0
 20 64  1  0  0  0  0
 21 23  1  0  0  0  0
 21 65  1  0  0  0  0
 21 66  1  0  0  0  0
 22 25  1  0  0  0  0
 22 67  1  0  0  0  0
 22 68  1  0  0  0  0
 23 69  1  0  0  0  0
 24 70  1  0  0  0  0
 24 71  1  0  0  0  0
 24 72  1  0  0  0  0
 25 26  1  0  0  0  0
 25 73  1  0  0  0  0
 25 74  1  0  0  0  0
 26 27  1  0  0  0  0
 26 75  1  0  0  0  0
 26 76  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 77  1  0  0  0  0
 28 29  1  0  0  0  0
 29 32  1  0  0  0  0
 29 78  1  0  0  0  0
 29 79  1  0  0  0  0
 30 80  1  0  0  0  0
 30 81  1  0  0  0  0
 30 82  1  0  0  0  0
 31 83  1  0  0  0  0
 31 84  1  0  0  0  0
 31 85  1  0  0  0  0
 32 33  1  0  0  0  0
 32 86  1  0  0  0  0
 32 87  1  0  0  0  0
 33 34  1  0  0  0  0
 33 88  1  0  0  0  0
 33 89  1  0  0  0  0
 34 35  1  0  0  0  0
 34 90  1  0  0  0  0
 34 91  1  0  0  0  0
 35 36  1  0  0  0  0
 35 92  1  0  0  0  0
 35 93  1  0  0  0  0
 36 37  1  0  0  0  0
 36 94  1  0  0  0  0
 36 95  1  0  0  0  0
 37 38  1  0  0  0  0
 37 96  1  0  0  0  0
 37 97  1  0  0  0  0
 38 98  1  0  0  0  0
 38 99  1  0  0  0  0
 38100  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2723614

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
797

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiDSCAAAAAAgAAAACAEAAAgAABIAAQACAAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] nonanoate

> <PUBCHEM_IUPAC_CAS_NAME>
nonanoic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] nonanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] nonanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
pelargonic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C36H62O2/c1-7-8-9-10-11-12-16-34(37)38-29-21-23-35(5)28(25-29)17-18-30-32-20-19-31(27(4)15-13-14-26(2)3)36(32,6)24-22-33(30)35/h17,26-27,29-33H,7-16,18-25H2,1-6H3/t27-,29+,30+,31-,32+,33+,35+,36-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WCLNGBQPTVENHV-MKQVXYPISA-N

> <PUBCHEM_XLOGP3_AA>
12.7

> <PUBCHEM_EXACT_MASS>
526.475

> <PUBCHEM_MOLECULAR_FORMULA>
C36H62O2

> <PUBCHEM_MOLECULAR_WEIGHT>
526.89

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
526.475

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  5
14  24  6
3  15  5
4  39  6
5  40  5
6  41  6
7  42  6
9  19  5

$$$$
266461
  -OEChem-03091715332D

103107  0     1  0  0  0  0  0999 V2000
    2.0000   -2.1297    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7436    0.8636    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7884   -3.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -1.6398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1815   -0.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1815   -1.6074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3154   -2.1074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4494   -1.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.1277   -0.3027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3154   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5394   -2.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.1277   -1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4494   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7113   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3315   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4384    0.6478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1815    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5314   -3.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6126   -1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4335   -3.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5471   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5960   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6647   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4169    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6563   -3.1631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7705    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7275    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7060    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0167    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9243   -3.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9952    3.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3488    3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564   -3.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1923   -3.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1961   -2.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3243   -3.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3320   -1.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4602   -3.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6038   -0.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7398   -0.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2714   -2.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0548   -2.5267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1855   -1.1824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9674   -0.1708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7140    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9169    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8767   -2.4791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6651   -2.2214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2374   -0.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8388   -0.7151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8181   -0.0580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2683   -1.1597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4712   -1.1566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1296   -0.0264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5254   -0.7182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 43  1  0  0  0  0
  2 44  1  0  0  0  0
 26  3  1  1  0  0  0
  3 31  1  0  0  0  0
  4 31  2  0  0  0  0
  5 40  1  0  0  0  0
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  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
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  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
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  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
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  9 12  1  0  0  0  0
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  9 47  1  6  0  0  0
 10 15  1  0  0  0  0
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 10 48  1  6  0  0  0
 11 14  1  0  0  0  0
 11 49  1  0  0  0  0
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 12 22  1  1  0  0  0
 13 15  1  0  0  0  0
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 16 21  1  0  0  0  0
 16 57  1  0  0  0  0
 16 58  1  0  0  0  0
 17 25  1  0  0  0  0
 17 27  1  6  0  0  0
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 18 60  1  0  0  0  0
 18 61  1  0  0  0  0
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 25 28  1  0  0  0  0
 25 73  1  0  0  0  0
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 26 75  1  0  0  0  0
 27 76  1  0  0  0  0
 27 77  1  0  0  0  0
 27 78  1  0  0  0  0
 28 29  1  0  0  0  0
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 28 80  1  0  0  0  0
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 29 82  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 83  1  0  0  0  0
 31 34  1  0  0  0  0
 32 84  1  0  0  0  0
 32 85  1  0  0  0  0
 32 86  1  0  0  0  0
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 33 88  1  0  0  0  0
 33 89  1  0  0  0  0
 34 35  1  0  0  0  0
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 35 36  2  0  0  0  0
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 37 39  2  0  0  0  0
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 39 40  1  0  0  0  0
 39 95  1  0  0  0  0
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 41 96  1  0  0  0  0
 41 97  1  0  0  0  0
 42 44  1  0  0  0  0
 42 98  1  0  0  0  0
 42 99  1  0  0  0  0
 43100  1  0  0  0  0
 43101  1  0  0  0  0
 44102  1  0  0  0  0
 44103  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
266461

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
969

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+MAAGAAAAAAAAAAAAAAAAAYAAAAAwYMEAAAAAAGCBAAAAHgIAAAAADx/hmEYyyIMABACIAiTSSACCAAAhAgAIiAEIZIgIIDLAlZHGIAhkwAHIyAeYyPCPiAAAAAAAAADQAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[4-[bis(2-chloroethyl)amino]phenyl]acetate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-[bis(2-chloroethyl)amino]phenyl]acetic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[4-[bis(2-chloroethyl)amino]phenyl]acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[4-[bis(2-chloroethyl)amino]phenyl]ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-[bis(2-chloroethyl)amino]phenyl]acetic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C39H59Cl2NO2/c1-27(2)7-6-8-28(3)34-15-16-35-33-14-11-30-26-32(17-19-38(30,4)36(33)18-20-39(34,35)5)44-37(43)25-29-9-12-31(13-10-29)42(23-21-40)24-22-41/h9-13,27-28,32-36H,6-8,14-26H2,1-5H3/t28-,32+,33+,34-,35+,36+,38+,39-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SPJCRMJCFSJKDE-ZWBUGVOYSA-N

> <PUBCHEM_XLOGP3_AA>
12

> <PUBCHEM_EXACT_MASS>
643.392

> <PUBCHEM_MOLECULAR_FORMULA>
C39H59Cl2NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
644.806

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CC5=CC=C(C=C5)N(CCCl)CCCl)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)CC5=CC=C(C=C5)N(CCCl)CCCl)C)C

> <PUBCHEM_CACTVS_TPSA>
29.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
643.392

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
44

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  48  6
12  22  5
17  27  6
26  3  5
35  36  8
35  37  8
36  38  8
37  39  8
38  40  8
39  40  8
6  18  5
7  45  6
8  46  5
9  47  6

$$$$
261555
  -OEChem-03091715332D

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   13.5138    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8244    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5147    2.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9214    1.8919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5343    1.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1276    1.9234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0170    3.5506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6181    4.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9308    2.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7425    4.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4096    3.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6751    3.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6951    3.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 24  1  1  1  0  0  0
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  6  7  1  0  0  0  0
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 15 23  1  0  0  0  0
 15 25  1  6  0  0  0
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 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
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 18 22  1  0  0  0  0
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 21 24  1  0  0  0  0
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 22 24  1  0  0  0  0
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 25 66  1  0  0  0  0
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 31 77  1  0  0  0  0
 32 78  1  0  0  0  0
 32 79  1  0  0  0  0
 32 80  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
261555

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
711

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiBCCAAAAAAgAAAACAAAAAgQAAIAAQAgAAAEwAAMAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] methyl carbonate

> <PUBCHEM_IUPAC_CAS_NAME>
carbonic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] methyl ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] methyl carbonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] methyl carbonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
carbonic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H48O3/c1-19(2)8-7-9-20(3)24-12-13-25-23-11-10-21-18-22(32-27(30)31-6)14-16-28(21,4)26(23)15-17-29(24,25)5/h10,19-20,22-26H,7-9,11-18H2,1-6H3/t20-,22+,23+,24-,25+,26+,28+,29-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WHMGDIMLSAAHJQ-OHPSOFBHSA-N

> <PUBCHEM_XLOGP3_AA>
9.5

> <PUBCHEM_EXACT_MASS>
444.36

> <PUBCHEM_MOLECULAR_FORMULA>
C29H48O3

> <PUBCHEM_MOLECULAR_WEIGHT>
444.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)OC)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)OC)C)C

> <PUBCHEM_CACTVS_TPSA>
35.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
444.36

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
24  1  5
10  20  5
15  25  6
4  16  5
5  33  6
6  34  5
7  35  6
8  36  6

$$$$
111329
  -OEChem-03091715332D

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  9 19  1  1  0  0  0
 10 12  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
 12 45  1  0  0  0  0
 12 46  1  0  0  0  0
 13 18  1  0  0  0  0
 13 47  1  0  0  0  0
 13 48  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  6  0  0  0
 14 49  1  0  0  0  0
 15 50  1  0  0  0  0
 15 51  1  0  0  0  0
 15 52  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 18 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 20 23  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 21 23  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
 22 25  1  0  0  0  0
 22 63  1  0  0  0  0
 22 64  1  0  0  0  0
 23 65  1  0  0  0  0
 24 66  1  0  0  0  0
 24 67  1  0  0  0  0
 24 68  1  0  0  0  0
 25 26  1  0  0  0  0
 25 69  1  0  0  0  0
 25 70  1  0  0  0  0
 26 27  1  0  0  0  0
 26 71  1  0  0  0  0
 26 72  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 73  1  0  0  0  0
 28 29  1  0  0  0  0
 29 32  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 30 79  1  0  0  0  0
 30 80  1  0  0  0  0
 30 81  1  0  0  0  0
 31 76  1  0  0  0  0
 31 77  1  0  0  0  0
 31 78  1  0  0  0  0
 32 33  1  0  0  0  0
 32 82  1  0  0  0  0
 32 83  1  0  0  0  0
 33 34  1  0  0  0  0
 33 84  1  0  0  0  0
 33 85  1  0  0  0  0
 34 86  1  0  0  0  0
 34 87  1  0  0  0  0
 34 88  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
111329

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
737

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiDSCAAAAAAgAAAACAEAAAgAABIAAQACAAAEwAAIAAOIwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] pentanoate

> <PUBCHEM_IUPAC_CAS_NAME>
pentanoic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] pentanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] pentanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
valeric acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C32H54O2/c1-7-8-12-30(33)34-25-17-19-31(5)24(21-25)13-14-26-28-16-15-27(23(4)11-9-10-22(2)3)32(28,6)20-18-29(26)31/h13,22-23,25-29H,7-12,14-21H2,1-6H3/t23-,25+,26+,27-,28+,29+,31+,32-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RWTQCZGAMKTBRV-PTHRTHQKSA-N

> <PUBCHEM_XLOGP3_AA>
10.5

> <PUBCHEM_EXACT_MASS>
470.412

> <PUBCHEM_MOLECULAR_FORMULA>
C32H54O2

> <PUBCHEM_MOLECULAR_WEIGHT>
470.782

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
470.412

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  5
14  24  6
3  15  5
4  35  6
5  36  5
6  37  6
7  38  6
9  19  5

$$$$
111262
  -OEChem-03091715332D

 76 79  0     1  0  0  0  0  0999 V2000
    2.0000   -3.6531    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -2.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251   -0.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1251   -1.6074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2591   -2.1074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -1.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0713   -0.3027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2591   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4831   -2.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0713   -1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6550   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2752   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3820    0.6478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1251    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4750   -3.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5562   -1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3771   -3.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4908   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5396   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3605    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -3.1631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7142    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6712    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6497    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9603    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -3.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9388    3.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2925    3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2151   -2.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9985   -2.5267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1292   -1.1824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9110   -0.1708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6576    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8606    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8203   -2.4791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6087   -2.2214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1810   -0.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7825   -0.7151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1158   -1.5222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1158   -0.6927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4932   -3.7293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8843   -3.0334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5746    1.2371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7451    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251    1.0126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5051    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9644   -1.0835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1663   -1.0682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3795   -4.2967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1108   -1.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4956   -0.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8708   -1.1095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1423   -4.1816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9406   -4.1785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4038   -1.4929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9967   -2.1795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3811    0.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9743    0.7667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0648   -2.8500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1756    1.8062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3001    1.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2527    0.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6506    2.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0574    1.8919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6702    1.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2635    1.9234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1530    3.5506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7540    4.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0667    2.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5455    3.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8110    3.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8784    4.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8310    3.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
 24  2  1  1  0  0  0
  2 29  1  0  0  0  0
  3 29  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  1  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 32  1  6  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 33  1  1  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 34  1  6  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 35  1  6  0  0  0
  9 12  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 20  1  1  0  0  0
 11 13  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 19  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 23  1  0  0  0  0
 15 25  1  6  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 24  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 24  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 26  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 26 27  1  0  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
 27 28  1  0  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 70  1  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
 31 71  1  0  0  0  0
 31 75  1  0  0  0  0
 31 76  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
111262

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
699

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAEAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgIAAAAADxSggAICCAAABACIAiBKCAAAAAAgAAAACAAAAAgAAAIAAQAAAAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonochloridate

> <PUBCHEM_IUPAC_CAS_NAME>
carbonochloridic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonochloridate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonochloridate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
chlorocarbonic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H45ClO2/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-26(29)30)13-15-27(20,4)25(22)14-16-28(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,27+,28-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QNEPTKZEXBPDLF-JDTILAPWSA-N

> <PUBCHEM_XLOGP3_AA>
10.2

> <PUBCHEM_EXACT_MASS>
448.311

> <PUBCHEM_MOLECULAR_FORMULA>
C28H45ClO2

> <PUBCHEM_MOLECULAR_WEIGHT>
449.116

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)Cl)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)Cl)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
448.311

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  20  5
15  25  6
24  2  5
4  16  5
5  32  6
6  33  5
7  34  6
8  35  6

$$$$
102182
  -OEChem-03091715332D

109112  0     1  0  0  0  0  0999 V2000
   12.3922   -3.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5320   -2.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7853   -0.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.7853   -1.6074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9193   -2.1074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0533   -1.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.7315   -0.3027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9193   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1433   -2.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.7315   -1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0533   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3151   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9353   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0422    0.6478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.7853    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1352   -3.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2164   -1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0373   -3.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1510   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1998   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2685   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0207    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2602   -3.1631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.3743    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3314    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3099    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6205    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5281   -3.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6602   -3.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5990    3.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9527    3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7961   -3.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0641   -3.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1961   -3.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3320   -3.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -3.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -3.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8753   -2.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6587   -2.5267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7894   -1.1824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5712   -0.1708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3178    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5208    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4805   -2.4791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2689   -2.2214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8412   -0.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4427   -0.7151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7760   -1.5222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7760   -0.6927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1534   -3.7293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5445   -3.0334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2348    1.2371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4053    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7853    1.0126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1653    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6246   -1.0835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8265   -1.0682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0397   -4.2967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7710   -1.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1557   -0.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5310   -1.1095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8025   -4.1816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6008   -4.1785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0640   -1.4929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6569   -2.1795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0413    0.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6345    0.7667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2590   -3.7831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8358    1.8062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9603    1.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9129    0.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3108    2.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7175    1.8919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3304    1.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9237    1.9234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8131    3.5506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2598   -4.1265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0569   -4.1296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7269    2.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2057    3.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4712    3.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4142    4.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5386    4.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4912    3.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1965   -2.6763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3994   -2.6733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5278   -4.1198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3248   -4.1229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4644   -2.6697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6674   -2.6666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7958   -4.1131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5928   -4.1162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7324   -2.6630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9353   -2.6599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0637   -4.1065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8608   -4.1095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0003   -2.6563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2033   -2.6532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3317   -4.0998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1287   -4.1029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2683   -2.6496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4712   -2.6466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -3.0816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -3.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -4.1578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 23  1  1  1  0  0  0
  1 28  1  0  0  0  0
  2 28  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 42  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 43  1  1  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 44  1  6  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 45  1  6  0  0  0
  8 11  1  0  0  0  0
  8 46  1  0  0  0  0
  8 47  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  1  0  0  0
 10 12  1  0  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
 11 50  1  0  0  0  0
 11 51  1  0  0  0  0
 12 52  1  0  0  0  0
 12 53  1  0  0  0  0
 13 18  1  0  0  0  0
 13 54  1  0  0  0  0
 13 55  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  6  0  0  0
 14 56  1  0  0  0  0
 15 57  1  0  0  0  0
 15 58  1  0  0  0  0
 15 59  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 60  1  0  0  0  0
 17 61  1  0  0  0  0
 18 62  1  0  0  0  0
 19 63  1  0  0  0  0
 19 64  1  0  0  0  0
 19 65  1  0  0  0  0
 20 23  1  0  0  0  0
 20 66  1  0  0  0  0
 20 67  1  0  0  0  0
 21 23  1  0  0  0  0
 21 68  1  0  0  0  0
 21 69  1  0  0  0  0
 22 25  1  0  0  0  0
 22 70  1  0  0  0  0
 22 71  1  0  0  0  0
 23 72  1  0  0  0  0
 24 73  1  0  0  0  0
 24 74  1  0  0  0  0
 24 75  1  0  0  0  0
 25 26  1  0  0  0  0
 25 76  1  0  0  0  0
 25 77  1  0  0  0  0
 26 27  1  0  0  0  0
 26 78  1  0  0  0  0
 26 79  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 80  1  0  0  0  0
 28 29  1  0  0  0  0
 29 32  1  0  0  0  0
 29 81  1  0  0  0  0
 29 82  1  0  0  0  0
 30 83  1  0  0  0  0
 30 84  1  0  0  0  0
 30 85  1  0  0  0  0
 31 86  1  0  0  0  0
 31 87  1  0  0  0  0
 31 88  1  0  0  0  0
 32 33  1  0  0  0  0
 32 89  1  0  0  0  0
 32 90  1  0  0  0  0
 33 34  1  0  0  0  0
 33 91  1  0  0  0  0
 33 92  1  0  0  0  0
 34 35  1  0  0  0  0
 34 93  1  0  0  0  0
 34 94  1  0  0  0  0
 35 36  1  0  0  0  0
 35 95  1  0  0  0  0
 35 96  1  0  0  0  0
 36 37  1  0  0  0  0
 36 97  1  0  0  0  0
 36 98  1  0  0  0  0
 37 38  1  0  0  0  0
 37 99  1  0  0  0  0
 37100  1  0  0  0  0
 38 39  1  0  0  0  0
 38101  1  0  0  0  0
 38102  1  0  0  0  0
 39 40  1  0  0  0  0
 39103  1  0  0  0  0
 39104  1  0  0  0  0
 40 41  1  0  0  0  0
 40105  1  0  0  0  0
 40106  1  0  0  0  0
 41107  1  0  0  0  0
 41108  1  0  0  0  0
 41109  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
102182

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
843

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
17

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiDSCAAAAAAgAAAACAEAAAgAABIAAQACAAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] dodecanoate

> <PUBCHEM_IUPAC_CAS_NAME>
dodecanoic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] dodecanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] dodecanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
lauric acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C39H68O2/c1-7-8-9-10-11-12-13-14-15-19-37(40)41-32-24-26-38(5)31(28-32)20-21-33-35-23-22-34(30(4)18-16-17-29(2)3)39(35,6)27-25-36(33)38/h20,29-30,32-36H,7-19,21-28H2,1-6H3/t30-,32+,33+,34-,35+,36+,38+,39-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RMLFYKFCGMSLTB-ZBDFTZOCSA-N

> <PUBCHEM_XLOGP3_AA>
14.3

> <PUBCHEM_EXACT_MASS>
568.522

> <PUBCHEM_MOLECULAR_FORMULA>
C39H68O2

> <PUBCHEM_MOLECULAR_WEIGHT>
568.971

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
568.522

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  5
14  24  6
3  15  5
4  42  6
5  43  5
6  44  6
7  45  6
9  19  5

$$$$
102173
  -OEChem-03091715332D

 86 89  0     1  0  0  0  0  0999 V2000
    2.8641   -2.9990    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    3.7282   -3.5023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1213   -0.4500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1213   -1.4500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2552   -1.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3892   -1.4500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0675   -0.1452    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.4792   -1.9568    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.3892   -0.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6511   -0.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2713   -2.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3781    0.8053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1213    0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4712   -2.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5524   -1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3733   -3.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4869   -0.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5358   -3.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6045   -1.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3567    1.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -3.0056    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7103    1.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6673    1.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6458    2.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9565    3.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3608   -3.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3674   -2.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9350    3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6468    2.5817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0535    2.0494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6664    1.5486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2596    2.0809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3705    2.6573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -1.9599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.1836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -3.0314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8250   -3.5510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0487   -4.3988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8965   -4.1751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9032   -2.4469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6795   -1.5991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8317   -1.8228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0628    2.7183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5417    3.4528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8071    3.9316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7501    4.2771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8746    4.3245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8272    3.4490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
 23  2  1  1  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
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  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
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  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 35  1  6  0  0  0
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  7 36  1  6  0  0  0
  8 11  1  0  0  0  0
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  8 38  1  0  0  0  0
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 10 12  1  0  0  0  0
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 13 45  1  0  0  0  0
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 14 22  1  0  0  0  0
 14 24  1  6  0  0  0
 14 47  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 23  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 23  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 22 25  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 23 63  1  0  0  0  0
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 25 26  1  0  0  0  0
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 25 68  1  0  0  0  0
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 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
 29 75  1  0  0  0  0
 29 76  1  0  0  0  0
 29 77  1  0  0  0  0
 30 78  1  0  0  0  0
 30 79  1  0  0  0  0
 30 80  1  0  0  0  0
 31 81  1  0  0  0  0
 31 82  1  0  0  0  0
 31 83  1  0  0  0  0
 32 84  1  0  0  0  0
 32 85  1  0  0  0  0
 32 86  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
102173

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
689

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAgAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGhAAAEAADxSggAJCAAAAAAGAAiBCAAAAAAAgAAAACAAAAAgAAAIAAQAAAAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethyl-silane

> <PUBCHEM_IUPAC_CAS_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethylsilane

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethylsilane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethyl-silane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethyl-silane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H54OSi/c1-21(2)10-9-11-22(3)26-14-15-27-25-13-12-23-20-24(31-32(6,7)8)16-18-29(23,4)28(25)17-19-30(26,27)5/h12,21-22,24-28H,9-11,13-20H2,1-8H3/t22-,24+,25+,26-,27+,28+,29+,30-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CBVJJGRSRFXUPK-OCBUSCMESA-N

> <PUBCHEM_EXACT_MASS>
458.394

> <PUBCHEM_MOLECULAR_FORMULA>
C30H54OSi

> <PUBCHEM_MOLECULAR_WEIGHT>
458.846

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O[Si](C)(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[Si](C)(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
9.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
458.394

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  24  6
23  2  5
3  15  5
4  33  6
5  34  5
6  35  6
7  36  6
9  19  5

$$$$
102014
  -OEChem-03091715332D

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   11.7212   -1.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3995   -0.3027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.8112   -2.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3995   -1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7212   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6033   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7102    0.6478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4533    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8032   -3.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8844   -1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7053   -3.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8189   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8678   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9365   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6887    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.1631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0423    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9993    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9778    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2885    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1961   -3.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3282   -3.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2670    3.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6207    3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -3.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -3.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5432   -2.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3266   -2.5267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4574   -1.1824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9858    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5038    1.8062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0674   -2.6733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1958   -4.1198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9928   -4.1229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1324   -2.6697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3353   -2.6666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3121   -2.6007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.8243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -3.6721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 23  1  1  1  0  0  0
  1 28  1  0  0  0  0
  2 28  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 37  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 38  1  1  0  0  0
  6  9  1  0  0  0  0
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 14 24  1  6  0  0  0
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 17 21  1  0  0  0  0
 17 55  1  0  0  0  0
 17 56  1  0  0  0  0
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 19 58  1  0  0  0  0
 19 59  1  0  0  0  0
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 20 23  1  0  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 21 23  1  0  0  0  0
 21 63  1  0  0  0  0
 21 64  1  0  0  0  0
 22 25  1  0  0  0  0
 22 65  1  0  0  0  0
 22 66  1  0  0  0  0
 23 67  1  0  0  0  0
 24 68  1  0  0  0  0
 24 69  1  0  0  0  0
 24 70  1  0  0  0  0
 25 26  1  0  0  0  0
 25 71  1  0  0  0  0
 25 72  1  0  0  0  0
 26 27  1  0  0  0  0
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 26 74  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 75  1  0  0  0  0
 28 29  1  0  0  0  0
 29 32  1  0  0  0  0
 29 76  1  0  0  0  0
 29 77  1  0  0  0  0
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 31 82  1  0  0  0  0
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 32 84  1  0  0  0  0
 32 85  1  0  0  0  0
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 33 86  1  0  0  0  0
 33 87  1  0  0  0  0
 34 35  1  0  0  0  0
 34 88  1  0  0  0  0
 34 89  1  0  0  0  0
 35 36  1  0  0  0  0
 35 90  1  0  0  0  0
 35 91  1  0  0  0  0
 36 92  1  0  0  0  0
 36 93  1  0  0  0  0
 36 94  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
102014

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
767

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiDSCAAAAAAgAAAACAEAAAgAABIAAQACAAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] heptanoate

> <PUBCHEM_IUPAC_CAS_NAME>
heptanoic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] heptanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] heptanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
enanthic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C34H58O2/c1-7-8-9-10-14-32(35)36-27-19-21-33(5)26(23-27)15-16-28-30-18-17-29(25(4)13-11-12-24(2)3)34(30,6)22-20-31(28)33/h15,24-25,27-31H,7-14,16-23H2,1-6H3/t25-,27+,28+,29-,30+,31+,33+,34-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KXWDMNPRHKRGKB-DYQRUOQXSA-N

> <PUBCHEM_XLOGP3_AA>
11.6

> <PUBCHEM_EXACT_MASS>
498.444

> <PUBCHEM_MOLECULAR_FORMULA>
C34H58O2

> <PUBCHEM_MOLECULAR_WEIGHT>
498.836

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
498.444

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  5
14  24  6
3  15  5
4  37  6
5  38  5
6  39  6
7  40  6
9  19  5

$$$$
91474
  -OEChem-03091715332D

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   11.5577    4.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8704    2.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3492    3.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6147    3.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6821    4.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6347    3.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
 24  2  1  1  0  0  0
  2 66  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  1  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 30  1  6  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 31  1  1  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 32  1  6  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 33  1  6  0  0  0
  8 11  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 12  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  1  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 21  1  0  0  0  0
 13 23  1  6  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 19  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 22  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 24  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 25  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 22 24  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 24 61  1  0  0  0  0
 25 26  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 26 27  1  0  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 67  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 29 68  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91474

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
663

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAEgAEBIAAQAAQAAEwAAIAQOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-3-hydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one

> <PUBCHEM_IUPAC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-oxidanyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-3-hydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-23,25,28H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,25+,26+,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YIKKMWSQVKJCOP-ABXCMAEBSA-N

> <PUBCHEM_XLOGP3_AA>
7.5

> <PUBCHEM_EXACT_MASS>
400.334

> <PUBCHEM_MOLECULAR_FORMULA>
C27H44O2

> <PUBCHEM_MOLECULAR_WEIGHT>
400.647

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2C(=O)C=C4C3(CCC(C4)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C=C4[C@@]3(CC[C@@H](C4)O)C)C

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
400.334

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  18  5
13  23  6
24  2  5
3  14  5
4  30  6
5  31  5
6  32  6
7  33  6

$$$$
65728
  -OEChem-03091715332D

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    7.9288   -0.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -1.6074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1968   -1.6074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2868   -2.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -0.3027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -2.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0628   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3599   -1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1808   -3.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3433   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -3.1631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1642    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5179    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7425    3.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0962    3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -2.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7148   -0.1708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847   -0.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -0.7151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -2.4791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -2.2214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2820   -4.0059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -1.5222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.6927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -1.0835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -1.0682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783    1.2371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9288    1.0126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7835   -4.1527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5818   -4.1496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6193   -3.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -4.1816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -4.1785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -1.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993   -0.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -1.1095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -1.4929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -2.1795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -3.7831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848    0.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    0.7667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    1.8062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    1.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    0.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    2.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    1.8919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4739    1.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1781    2.4998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 21  1  1  1  0  0  0
  1 65  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  1  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 29  1  6  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 30  1  6  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 19  1  1  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  6 31  1  6  0  0  0
  7 17  2  0  0  0  0
  8  9  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 16  1  0  0  0  0
 11 18  1  0  0  0  0
 11 38  1  6  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 20  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  6  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 17  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 21  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 21  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 24  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 25  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 25 26  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 68  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65728

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
591

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEgAAIAAOAwPAPgAAAAAAAAADAAAYAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,5S,9R,10S,13R,14R,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
(3S,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,5S,9R,10S,13R,14R,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h10,18-21,23-25,28H,6-9,11-17H2,1-5H3/t19-,20+,21+,23-,24+,25+,26+,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IZVFFXVYBHFIHY-SKCNUYALSA-N

> <PUBCHEM_XLOGP3_AA>
8.3

> <PUBCHEM_EXACT_MASS>
386.355

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O

> <PUBCHEM_MOLECULAR_WEIGHT>
386.664

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
386.355

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
21  1  5
11  38  6
14  23  6
2  15  5
3  29  6
4  30  6
5  19  5
6  31  6

$$$$
172
  -OEChem-03091715332D

 72 75  0     1  0  0  0  0  0999 V2000
    2.5357   -3.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -0.6074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.9288   -1.6074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.8750   -0.3027    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1968   -1.6074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0628   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0628   -2.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -2.1143    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1968   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    0.6478    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.9288    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -3.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5179    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -3.1631    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.4749    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7425    3.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0962    3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9944   -2.2240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875   -0.2065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7337   -1.2974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -2.4791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -2.2214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -1.5222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.6927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847   -0.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -0.7151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783    1.2371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.0126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -1.0835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -1.0682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6193   -3.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -1.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993   -0.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -1.1095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848    0.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    0.7667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -4.2967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -4.1816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -4.1785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -1.4929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -2.1795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    1.8062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    1.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    0.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -3.7831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    2.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    1.8919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4739    1.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0672    1.9234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1781    2.4998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5577    4.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8704    2.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3492    3.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6147    3.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6821    4.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6347    3.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 65  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 13  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 29  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 30  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 31  1  0  0  0  0
  6 11  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7  9  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8 16  2  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 18  1  0  0  0  0
 12 22  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 19  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 24  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 23  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 23  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 60  1  0  0  0  0
 24 25  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 26  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 66  1  0  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 28 67  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
172

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
643

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgIEAIAAQAAQAAEwAAIgAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9-10,18-19,21,23-25,28H,6-8,11-17H2,1-5H3

> <PUBCHEM_IUPAC_INCHIKEY>
UCTLRSWJYQTBFZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
8

> <PUBCHEM_EXACT_MASS>
384.339

> <PUBCHEM_MOLECULAR_FORMULA>
C27H44O

> <PUBCHEM_MOLECULAR_WEIGHT>
384.648

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2=CC=C4C3(CCC(C4)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2=CC=C4C3(CCC(C4)O)C)C

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
384.339

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
7

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  3
10  17  3
12  22  3
2  13  3
3  7  3
4  9  3
5  11  3

$$$$
56841844
  -OEChem-03091715332D

 77 79  0     1  0  0  0  0  0999 V2000
    0.5357    0.6369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6746   10.5031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9288    3.6893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9288    2.6893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0628    2.1893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1968    2.6893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8750    3.9940    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0628    4.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2868    2.1824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8750    2.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1968    3.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4586    3.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0789    1.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1857    4.9445    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9288    4.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2787    1.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3599    2.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1808    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2945    3.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3433    0.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4120    2.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1642    5.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4037    1.1336    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5179    5.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4749    6.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4534    6.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7640    7.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7425    7.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0962    8.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0188    1.8440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8022    1.7699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9329    3.1143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7148    4.1259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4613    4.6642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6643    4.6642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6240    1.8176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4124    2.0753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9847    4.2719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5862    3.5816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9195    2.7745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9195    3.6040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2969    0.5674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6880    1.2632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3783    5.5338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5488    4.6893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9288    5.3093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3088    4.6893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7681    3.2132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9700    3.2285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1832    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9145    3.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2993    3.8024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6745    3.1872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9460    0.1151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7443    0.1182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075    2.8038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8004    2.1172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1848    4.5311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7780    5.0634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4025    0.5136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9793    6.1029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1038    6.1503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0564    5.2748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4543    6.7209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8611    6.1886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4739    5.6878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0672    6.2201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1781    6.7965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8704    6.8575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3492    7.5921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6147    8.0709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5577    8.4164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6821    8.4638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6347    7.5882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2115   10.8131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1377   10.8131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 23  1  1  1  0  0  0
  1 66  1  0  0  0  0
  2 76  1  0  0  0  0
  2 77  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 30  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 31  1  1  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 32  1  6  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 33  1  6  0  0  0
  8 11  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  1  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 18  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  6  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 23  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 23  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 25  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 25 26  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 26 27  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56841844

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
591

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;hydrate

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;hydrate

> <PUBCHEM_IUPAC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;hydrate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;hydrate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;hydrate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O.H2O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5;/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3;1H2/t19-,21+,22+,23-,24+,25+,26+,27-;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
GTRMJEVFVTWDIU-KPNWGBFJSA-N

> <PUBCHEM_EXACT_MASS>
404.365

> <PUBCHEM_MOLECULAR_FORMULA>
C27H48O2

> <PUBCHEM_MOLECULAR_WEIGHT>
404.679

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C.O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C.O

> <PUBCHEM_CACTVS_TPSA>
21.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
404.365

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  5
14  24  6
3  15  5
4  30  6
5  31  5
6  32  6
7  33  6
9  19  5

$$$$
16213400
  -OEChem-03091715332D

 74 77  0     1  0  0  0  0  0999 V2000
    2.3121   -2.8637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8372   -0.3119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8372   -1.3119    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9712   -1.8119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1052   -1.3119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7834   -0.0072    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9712    0.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1952   -1.8187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7834   -1.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1052   -0.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3670   -0.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9872   -2.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0941    0.9434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8372    0.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1871   -2.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2683   -1.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0892   -3.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2028   -0.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2517   -3.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3204   -1.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0726    1.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3121   -2.8676    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4262    1.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3832    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3618    2.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6724    3.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6509    3.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0046    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9271   -2.1571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7106   -2.2312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8413   -0.8869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6231    0.1247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3697    0.6631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5726    0.6631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5324   -2.1835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3208   -1.9258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8931    0.2707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4946   -0.4196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8279   -1.2266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8279   -0.3972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2053   -3.4338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5964   -2.7379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2867    1.5327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4572    0.6881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8372    1.3081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2172    0.6881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6765   -0.7880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8784   -0.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0916   -4.0011    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    5.8228   -0.8235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2076   -0.1988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5829   -0.8140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9438   -3.9482    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    4.5638   -3.9458    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    3.0166   -1.2421    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    2.7005   -1.7754    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   10.0932    0.5299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6864    1.0622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.4033    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    8.8877    2.1017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0122    2.1491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9648    1.2736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3627    2.7198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7694    2.1874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3823    1.6867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9756    2.2190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8650    3.8462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4660    4.4152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5905    4.4626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5431    3.5871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7788    2.8564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2576    3.5909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5231    4.0697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 22  1  1  1  0  0  0
  1 65  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  1  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 29  1  6  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 30  1  1  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 31  1  6  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 32  1  6  0  0  0
  7 10  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  1  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 17  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 21  1  0  0  0  0
 13 23  1  6  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 22  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 22  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 24  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 25  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 25 26  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 68  1  0  0  0  0
 27 72  1  0  0  0  0
 27 73  1  0  0  0  0
 27 74  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
M  ISO  6  49   2  53   2  54   2  55   2  56   2  59   2
M  END
> <PUBCHEM_COMPOUND_CID>
16213400

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
591

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,8S,9S,10R,13R,14S,17R)-2,2,3,4,4,6-hexadeuterio-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,8S,9S,10R,13R,14S,17R)-2,2,3,4,4,6-hexadeuterio-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-2,2,3,4,4,6-hexadeuterio-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-2,2,3,4,4,6-hexadeuterio-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,8S,9S,10R,13R,14S,17R)-2,2,3,4,4,6-hexadeuterio-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1/i9D,13D2,17D2,21D

> <PUBCHEM_IUPAC_INCHIKEY>
HVYWMOMLDIMFJA-HHPLMCQASA-N

> <PUBCHEM_XLOGP3>
8.7

> <PUBCHEM_EXACT_MASS>
392.393

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O

> <PUBCHEM_MOLECULAR_WEIGHT>
392.701

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
[2H]C1=C2[C@](CC([C@](C2([2H])[2H])([2H])O)([2H])[2H])([C@H]3CC[C@]4([C@H]([C@@H]3C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
392.393

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
6

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
22  1  5
13  23  6
2  14  5
3  29  6
4  30  5
5  31  6
6  32  6
8  18  5

$$$$
9908107
  -OEChem-03091715332D

 72 75  0     1  0  0  0  0  0999 V2000
    2.0000   -3.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -1.6074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -2.1074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -1.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393   -0.3027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -2.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6610   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    0.6478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -3.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -3.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9821    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -3.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9391    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9176    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2283    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2068    3.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5605    3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -2.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -2.5267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972   -1.1824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1790   -0.1708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -2.4791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -2.2214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490   -0.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504   -0.7151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -1.5222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.6927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -3.7293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -3.0334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0433    0.5200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.0126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324   -1.0835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343   -1.0682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6475   -4.2967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787   -1.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635   -0.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388   -1.1095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6490    0.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2423    0.7667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4103   -4.1816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2085   -4.1785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4436    1.8062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5681    1.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5207    0.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -1.4929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -2.1795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9186    2.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3253    1.8919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9382    1.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5315    1.9234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4209    3.5506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3347    2.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8135    3.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0790    3.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0219    4.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1464    4.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0990    3.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  1  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 29  1  6  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 30  1  1  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 31  1  6  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 32  1  6  0  0  0
  7 10  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 11  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  1  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 17  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 19  1  0  0  0  0
 13 21  1  6  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 17  2  0  0  0  0
 15 20  1  0  0  0  0
 16 22  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 24  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 23  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 23  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 24 25  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 25 26  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 66  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9908107

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
630

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADwSAgAACAAAAAACIAqBSAAAAAAAgAAAACAEAAAgAABIAAQAAAAAAgAAIAAMIiMCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_NAME>
(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,22-25H,6-8,10-17H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GGCLNOIGPMGLDB-GYKMGIIDSA-N

> <PUBCHEM_XLOGP3_AA>
8.2

> <PUBCHEM_EXACT_MASS>
384.339

> <PUBCHEM_MOLECULAR_FORMULA>
C27H44O

> <PUBCHEM_MOLECULAR_WEIGHT>
384.648

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(=O)C4)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCC(=O)C4)C)C

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
384.339

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  21  6
2  14  5
3  29  6
4  30  5
5  31  6
6  32  6
9  18  5

$$$$
112977
  -OEChem-03091715332D

 94 97  0     1  0  0  0  0  0999 V2000
    7.1961   -3.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3359   -2.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5892   -0.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5892   -1.6074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7232   -2.1074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8571   -1.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5354   -0.3027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7232   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9472   -2.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5354   -1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8571   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1190   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7392   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8461    0.6478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5892    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9391   -3.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0203   -1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8412   -3.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9548   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0037   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0724   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8246    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0641   -3.1631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1782    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1352    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1138    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4244    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3320   -3.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4029    3.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7566    3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -3.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -3.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -2.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6791   -2.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4625   -2.5267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3751   -0.1708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1217    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3246    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2844   -2.4791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6397    1.8062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   15.2951    3.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0096    3.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2751    3.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0003   -2.6763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2033   -2.6733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3317   -4.1198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1287   -4.1229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8656   -3.7631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -3.1016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -3.9477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -4.1779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4918   -2.1455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742   -1.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518   -2.1407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 23  1  1  1  0  0  0
  1 28  1  0  0  0  0
  2 28  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 37  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 38  1  1  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 39  1  6  0  0  0
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  7 14  1  0  0  0  0
  7 40  1  6  0  0  0
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  8 42  1  0  0  0  0
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  9 19  1  1  0  0  0
 10 12  1  0  0  0  0
 10 43  1  0  0  0  0
 10 44  1  0  0  0  0
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 11 46  1  0  0  0  0
 12 47  1  0  0  0  0
 12 48  1  0  0  0  0
 13 18  1  0  0  0  0
 13 49  1  0  0  0  0
 13 50  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  6  0  0  0
 14 51  1  0  0  0  0
 15 52  1  0  0  0  0
 15 53  1  0  0  0  0
 15 54  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 55  1  0  0  0  0
 17 56  1  0  0  0  0
 18 57  1  0  0  0  0
 19 58  1  0  0  0  0
 19 59  1  0  0  0  0
 19 60  1  0  0  0  0
 20 23  1  0  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 21 23  1  0  0  0  0
 21 63  1  0  0  0  0
 21 64  1  0  0  0  0
 22 25  1  0  0  0  0
 22 65  1  0  0  0  0
 22 66  1  0  0  0  0
 23 67  1  0  0  0  0
 24 68  1  0  0  0  0
 24 69  1  0  0  0  0
 24 70  1  0  0  0  0
 25 26  1  0  0  0  0
 25 71  1  0  0  0  0
 25 72  1  0  0  0  0
 26 27  1  0  0  0  0
 26 73  1  0  0  0  0
 26 74  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 75  1  0  0  0  0
 28 29  1  0  0  0  0
 29 32  1  0  0  0  0
 29 76  1  0  0  0  0
 29 77  1  0  0  0  0
 30 78  1  0  0  0  0
 30 82  1  0  0  0  0
 30 83  1  0  0  0  0
 31 79  1  0  0  0  0
 31 80  1  0  0  0  0
 31 81  1  0  0  0  0
 32 33  1  0  0  0  0
 32 84  1  0  0  0  0
 32 85  1  0  0  0  0
 33 34  1  0  0  0  0
 33 86  1  0  0  0  0
 33 87  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 88  1  0  0  0  0
 35 89  1  0  0  0  0
 35 90  1  0  0  0  0
 35 91  1  0  0  0  0
 36 92  1  0  0  0  0
 36 93  1  0  0  0  0
 36 94  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
112977

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
780

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiDSCAAAAAAgAAAACAEAAAgAABIAAQACAAAEwAAIAAOIyPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-methylhexanoate

> <PUBCHEM_IUPAC_CAS_NAME>
5-methylhexanoic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-methylhexanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-methylhexanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-methylhexanoic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C34H58O2/c1-23(2)10-8-12-25(5)29-16-17-30-28-15-14-26-22-27(36-32(35)13-9-11-24(3)4)18-20-33(26,6)31(28)19-21-34(29,30)7/h14,23-25,27-31H,8-13,15-22H2,1-7H3/t25-,27+,28+,29-,30+,31+,33+,34-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XIOQQDDONZKEPI-DYQRUOQXSA-N

> <PUBCHEM_XLOGP3_AA>
11.3

> <PUBCHEM_EXACT_MASS>
498.444

> <PUBCHEM_MOLECULAR_FORMULA>
C34H58O2

> <PUBCHEM_MOLECULAR_WEIGHT>
498.836

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
498.444

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  5
14  24  6
3  15  5
4  37  6
5  38  5
6  39  6
7  40  6
9  19  5

$$$$
44630088
  -OEChem-03091715332D

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   19.4634    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4419    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7526    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6602   -3.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7311    3.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0602   -3.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1961   -3.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3282   -3.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -3.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0073   -2.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7907   -2.5267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9214   -1.1824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7033   -0.1708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4499    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6528    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   18.4010   -2.2214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9733   -0.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5747   -0.7151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   18.9081   -0.6927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3353   -2.6532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4637   -4.0998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2608   -4.1029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -2.5873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.8110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -3.6588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 24  1  1  1  0  0  0
  1 29  1  0  0  0  0
  2 29  1  0  0  0  0
  2 32  1  0  0  0  0
  3 29  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  1  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 41  1  6  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
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  7 10  1  0  0  0  0
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  7 43  1  6  0  0  0
  8 13  1  0  0  0  0
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 16 56  1  0  0  0  0
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 22 24  1  0  0  0  0
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 23 26  1  0  0  0  0
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 25 72  1  0  0  0  0
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 25 74  1  0  0  0  0
 26 27  1  0  0  0  0
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 27 28  1  0  0  0  0
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 27 78  1  0  0  0  0
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 28 31  1  0  0  0  0
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 37 97  1  0  0  0  0
 38 39  1  0  0  0  0
 38 98  1  0  0  0  0
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 39 40  1  0  0  0  0
 39100  1  0  0  0  0
 39101  1  0  0  0  0
 40102  1  0  0  0  0
 40103  1  0  0  0  0
 40104  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44630088

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
831

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiBCCAAAAAAgAAAACAAAAAgQAAIAAQAgAAAEwAAMAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] nonyl carbonate

> <PUBCHEM_IUPAC_CAS_NAME>
carbonic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] nonyl ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] nonyl carbonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] nonyl carbonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
carbonic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] nonyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C37H64O3/c1-7-8-9-10-11-12-13-25-39-35(38)40-30-21-23-36(5)29(26-30)17-18-31-33-20-19-32(28(4)16-14-15-27(2)3)37(33,6)24-22-34(31)36/h17,27-28,30-34H,7-16,18-26H2,1-6H3/t28-,30+,31+,32-,33+,34+,36+,37-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CLVJSPXXNWCOJH-IATSNXCDSA-N

> <PUBCHEM_XLOGP3_AA>
13.5

> <PUBCHEM_EXACT_MASS>
556.486

> <PUBCHEM_MOLECULAR_FORMULA>
C37H64O3

> <PUBCHEM_MOLECULAR_WEIGHT>
556.916

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCOC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCOC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
35.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
556.486

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
24  1  5
10  20  5
15  25  6
4  16  5
5  41  6
6  42  5
7  43  6
8  44  6

$$$$
10053034
  -OEChem-03091715332D

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   13.4032   -3.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0641   -3.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2033   -2.6599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3317   -4.1065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1287   -4.1095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2683   -2.6563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4712   -2.6532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -3.0882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -3.9343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -4.1645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 23  1  1  1  0  0  0
  1 28  1  0  0  0  0
  2 28  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 40  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 41  1  1  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
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  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 43  1  6  0  0  0
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 14 24  1  6  0  0  0
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 22 25  1  0  0  0  0
 22 68  1  0  0  0  0
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 23 70  1  0  0  0  0
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 24 72  1  0  0  0  0
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 25 26  1  0  0  0  0
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 25 75  1  0  0  0  0
 26 27  1  0  0  0  0
 26 76  1  0  0  0  0
 26 77  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 78  1  0  0  0  0
 28 29  1  0  0  0  0
 29 32  1  0  0  0  0
 29 79  1  0  0  0  0
 29 80  1  0  0  0  0
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 35 94  1  0  0  0  0
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 36 95  1  0  0  0  0
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 37 38  1  0  0  0  0
 37 97  1  0  0  0  0
 37 98  1  0  0  0  0
 38 39  1  0  0  0  0
 38 99  1  0  0  0  0
 38100  1  0  0  0  0
 39101  1  0  0  0  0
 39102  1  0  0  0  0
 39103  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10053034

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
812

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiDSCAAAAAAgAAAACAEAAAgAABIAAQACAAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] decanoate

> <PUBCHEM_IUPAC_CAS_NAME>
decanoic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] decanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] decanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
capric acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C37H64O2/c1-7-8-9-10-11-12-13-17-35(38)39-30-22-24-36(5)29(26-30)18-19-31-33-21-20-32(28(4)16-14-15-27(2)3)37(33,6)25-23-34(31)36/h18,27-28,30-34H,7-17,19-26H2,1-6H3/t28-,30+,31+,32-,33+,34+,36+,37-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LJGMGXXCKVFFIS-IATSNXCDSA-N

> <PUBCHEM_XLOGP3_AA>
13.2

> <PUBCHEM_EXACT_MASS>
540.491

> <PUBCHEM_MOLECULAR_FORMULA>
C37H64O2

> <PUBCHEM_MOLECULAR_WEIGHT>
540.917

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
540.491

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  5
14  24  6
3  15  5
4  40  6
5  41  5
6  42  6
7  43  6
9  19  5

$$$$
44630089
  -OEChem-03091715332D

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    8.9320   -2.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4533   -1.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.1315   -0.3027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3193   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5433   -2.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   14.3354   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4422    0.6478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1853    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5352   -3.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6164   -1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4373   -3.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5510   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5998   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6686   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4207    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6602   -3.1631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7744    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7314    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7099    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0205    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9991    3.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3527    3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1961   -3.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3282   -3.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -3.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2753   -2.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0587   -2.5267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1894   -1.1824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9713   -0.1708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7178    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9208    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8805   -2.4791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6689   -2.2214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2412   -0.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8427   -0.7151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1760   -1.5222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1760   -0.6927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5534   -3.7293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9445   -3.0334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8355    0.5200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8053    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3353   -2.6599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6879   -3.6655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 24  1  1  1  0  0  0
  1 29  1  0  0  0  0
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 37 95  1  0  0  0  0
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 38 97  1  0  0  0  0
 38 98  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44630089

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
801

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiBCCAAAAAAgAAAACAAAAAgQAAIAAQAgAAAEwAAMAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] heptyl carbonate

> <PUBCHEM_IUPAC_CAS_NAME>
carbonic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] heptyl ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] heptyl carbonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] heptyl carbonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
carbonic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] heptyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C35H60O3/c1-7-8-9-10-11-23-37-33(36)38-28-19-21-34(5)27(24-28)15-16-29-31-18-17-30(26(4)14-12-13-25(2)3)35(31,6)22-20-32(29)34/h15,25-26,28-32H,7-14,16-24H2,1-6H3/t26-,28+,29+,30-,31+,32+,34+,35-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VVEXXPUMMZEWSU-SJTWHRLHSA-N

> <PUBCHEM_XLOGP3_AA>
12.4

> <PUBCHEM_EXACT_MASS>
528.454

> <PUBCHEM_MOLECULAR_FORMULA>
C35H60O3

> <PUBCHEM_MOLECULAR_WEIGHT>
528.862

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCOC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCOC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
35.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
528.454

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
24  1  5
10  20  5
15  25  6
4  16  5
5  39  6
6  40  5
7  41  6
8  42  6

$$$$
14077841
  -OEChem-03091715332D

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 35101  1  0  0  0  0
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 44118  1  0  0  0  0
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 46123  1  0  0  0  0
 46124  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14077841

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
919

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
22

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiDSCAAAAAAgAAAACAEAAAgAABIAAQACAAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] heptadecanoate

> <PUBCHEM_IUPAC_CAS_NAME>
heptadecanoic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] heptadecanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] heptadecanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
heptadecanoic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C44H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-42(45)46-37-29-31-43(5)36(33-37)25-26-38-40-28-27-39(35(4)23-21-22-34(2)3)44(40,6)32-30-41(38)43/h25,34-35,37-41H,7-24,26-33H2,1-6H3/t35-,37+,38+,39-,40+,41+,43+,44-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PPQNZVDOBYGOLY-BFGJSWSOSA-N

> <PUBCHEM_XLOGP3_AA>
17

> <PUBCHEM_EXACT_MASS>
638.6

> <PUBCHEM_MOLECULAR_FORMULA>
C44H78O2

> <PUBCHEM_MOLECULAR_WEIGHT>
639.106

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
638.6

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
46

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  5
14  24  6
3  15  5
4  47  6
5  48  5
6  49  6
7  50  6
9  19  5

$$$$
102344
  -OEChem-03091715332D

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 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  1  0  0  0  0
 17 50  1  6  0  0  0
 18 19  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  6  0  0  0
 21 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 23 25  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 25 26  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 26 27  1  0  0  0  0
 26 69  1  0  0  0  0
 26 70  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 71  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
 29 75  1  0  0  0  0
 29 76  1  0  0  0  0
 29 77  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
102344

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
626

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAGAAAAYMAAAAwYMAAAAAAAGDAAAAAGgAAAAAADxSggAICAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAEAAAAAAGAwPAPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H48O/c1-18(2)8-7-9-19(3)22-10-11-23-21-16-25(29-6)28-17-20(28)12-15-27(28,5)24(21)13-14-26(22,23)4/h18-25H,7-17H2,1-6H3/t19-,20-,21+,22-,23+,24+,25-,26-,27-,28+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DSVYQBSADVVKNY-HHZNOXSWSA-N

> <PUBCHEM_XLOGP3_AA>
9.4

> <PUBCHEM_EXACT_MASS>
400.371

> <PUBCHEM_MOLECULAR_FORMULA>
C28H48O

> <PUBCHEM_MOLECULAR_WEIGHT>
400.691

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC(C45C3(CCC4C5)C)OC)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@@]45[C@@]3(CC[C@@H]4C5)C)OC)C

> <PUBCHEM_CACTVS_TPSA>
9.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
400.371

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
7  1  5
12  42  6
13  20  5
17  50  6
2  5  5
21  24  6
3  15  5
4  30  6
6  33  6
8  35  5

$$$$
118127
  -OEChem-03091715332D

 89 93  0     1  0  0  0  0  0999 V2000
    6.3282   -3.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4679   -2.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7213   -0.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7213   -1.6074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8552   -2.1074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9892   -1.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6675   -0.3027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8552   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0792   -2.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6675   -1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2511   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8713   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9781    0.6478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7213    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0712   -3.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1524   -1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9732   -3.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0869   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1358   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2045   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9566    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1961   -3.1631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3103    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2673    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2458    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5565    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5350    3.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8886    3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -3.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359   -2.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -3.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -1.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038   -2.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8112   -2.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5946   -2.5267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7253   -1.1824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5072   -0.1708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2538    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4567    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4164   -2.4791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2049   -2.2214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7772   -0.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3786   -0.7151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7120   -1.5222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7120   -0.6927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0893   -3.7293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4804   -3.0334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1707    1.2371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3413    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7213    1.0126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1013    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5606   -1.0835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7624   -1.0682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9756   -4.2967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7069   -1.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0917   -0.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4669   -1.1095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7384   -4.1816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5367   -4.1785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999   -1.4929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5928   -2.1795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9772    0.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5705    0.7667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1949   -3.7831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7718    1.8062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8962    1.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8488    0.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2467    2.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6535    1.8919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2664    1.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8596    1.9234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9705    2.4998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6628    2.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1417    3.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4071    3.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3501    4.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4746    4.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4272    3.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1958   -4.1265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9928   -4.1296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2740   -1.8418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8617   -4.2664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742   -1.0264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -3.4510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681   -1.8310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 23  1  1  1  0  0  0
  1 28  1  0  0  0  0
  2 28  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 38  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 39  1  1  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 40  1  6  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 41  1  6  0  0  0
  8 11  1  0  0  0  0
  8 42  1  0  0  0  0
  8 43  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  1  0  0  0
 10 12  1  0  0  0  0
 10 44  1  0  0  0  0
 10 45  1  0  0  0  0
 11 46  1  0  0  0  0
 11 47  1  0  0  0  0
 12 48  1  0  0  0  0
 12 49  1  0  0  0  0
 13 18  1  0  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  6  0  0  0
 14 52  1  0  0  0  0
 15 53  1  0  0  0  0
 15 54  1  0  0  0  0
 15 55  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
 18 58  1  0  0  0  0
 19 59  1  0  0  0  0
 19 60  1  0  0  0  0
 19 61  1  0  0  0  0
 20 23  1  0  0  0  0
 20 62  1  0  0  0  0
 20 63  1  0  0  0  0
 21 23  1  0  0  0  0
 21 64  1  0  0  0  0
 21 65  1  0  0  0  0
 22 25  1  0  0  0  0
 22 66  1  0  0  0  0
 22 67  1  0  0  0  0
 23 68  1  0  0  0  0
 24 69  1  0  0  0  0
 24 70  1  0  0  0  0
 24 71  1  0  0  0  0
 25 26  1  0  0  0  0
 25 72  1  0  0  0  0
 25 73  1  0  0  0  0
 26 27  1  0  0  0  0
 26 74  1  0  0  0  0
 26 75  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 76  1  0  0  0  0
 28 31  1  0  0  0  0
 29 77  1  0  0  0  0
 29 78  1  0  0  0  0
 29 79  1  0  0  0  0
 30 80  1  0  0  0  0
 30 81  1  0  0  0  0
 30 82  1  0  0  0  0
 31 32  1  0  0  0  0
 31 83  1  0  0  0  0
 31 84  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 85  1  0  0  0  0
 34 36  2  0  0  0  0
 34 86  1  0  0  0  0
 35 37  2  0  0  0  0
 35 87  1  0  0  0  0
 36 37  1  0  0  0  0
 36 88  1  0  0  0  0
 37 89  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
118127

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
821

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMEAAAAAAGCBAAAAGgAAAAAADxSgmAIyCIAABACIAiDSCAACAAAgAAAIiAEAAIgIIDKAFRCCIAAkwAEIiAeIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-phenylacetate

> <PUBCHEM_IUPAC_CAS_NAME>
2-phenylacetic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-phenylacetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-phenylethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-phenylacetic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C35H52O2/c1-24(2)10-9-11-25(3)30-16-17-31-29-15-14-27-23-28(37-33(36)22-26-12-7-6-8-13-26)18-20-34(27,4)32(29)19-21-35(30,31)5/h6-8,12-14,24-25,28-32H,9-11,15-23H2,1-5H3/t25-,28+,29+,30-,31+,32+,34+,35-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JHFRODPXYCPTCM-WASXNZKASA-N

> <PUBCHEM_XLOGP3_AA>
10.7

> <PUBCHEM_EXACT_MASS>
504.397

> <PUBCHEM_MOLECULAR_FORMULA>
C35H52O2

> <PUBCHEM_MOLECULAR_WEIGHT>
504.799

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CC5=CC=CC=C5)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)CC5=CC=CC=C5)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
504.397

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  5
14  24  6
3  15  5
32  33  8
32  34  8
33  35  8
34  36  8
35  37  8
36  37  8
4  38  6
5  39  5
6  40  6
7  41  6
9  19  5

$$$$
114774
  -OEChem-03091715332D

 76 79  0     1  0  0  0  0  0999 V2000
    7.9506   -3.0204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -3.0413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9622   -4.0203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.0111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -0.9889    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -1.4889    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -0.9889    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750    0.3158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628    0.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -1.4958    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -1.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968    0.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -0.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -2.5304    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1857    1.2663    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    1.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -2.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -0.9317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -0.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -3.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -1.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    1.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -2.5446    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5179    2.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    2.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    2.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    3.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7425    3.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0962    4.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -1.8342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -1.9082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -0.5639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7148    0.4477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    0.9860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    0.9860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -1.8606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -1.6029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    0.5937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -0.0966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.9037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.0742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0848   -3.1504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783    1.8556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    1.0111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.6311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    1.0111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -0.4497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -3.6782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -0.5006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993    0.1242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -0.4910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -3.5631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -0.8744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -1.5610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848    0.8529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    1.3852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8686   -2.2315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    2.4247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    2.4721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    1.5966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    3.0427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    2.5104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4739    2.0096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0672    2.5419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5026   -4.3241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1781    3.1183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8704    3.1793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5577    4.7382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6821    4.7856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6347    3.9100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3492    3.9139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6147    4.3927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
 14  1  1  6  0  0  0
 24  2  1  1  0  0  0
  2 66  1  0  0  0  0
  3 69  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  1  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 31  1  6  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 32  1  1  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 33  1  6  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 34  1  6  0  0  0
  9 12  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 20  1  1  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 19  1  0  0  0  0
 14 43  1  0  0  0  0
 15 23  1  0  0  0  0
 15 25  1  6  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 24  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 22 24  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 23 26  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 24 60  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 26 27  1  0  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 27 28  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 70  1  0  0  0  0
 29 71  1  0  0  0  0
 29 75  1  0  0  0  0
 29 76  1  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
114774

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
642

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAADAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAFAIAAQAAUAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,7S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-7-hydroperoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,7S,8S,9S,10R,13R,14S,17R)-7-hydroperoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
(3S,7S,8S,9S,10R,13R,14S,17R)-7-hydroperoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,7S,8S,9S,10R,13R,14S,17R)-7-(dioxidanyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,7S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-7-hydroperoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O3/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)30-29/h16-18,20-25,28-29H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,24-,25+,26+,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KJIGLXGIVLBXCF-RVOWOUOISA-N

> <PUBCHEM_XLOGP3_AA>
7.5

> <PUBCHEM_EXACT_MASS>
418.345

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O3

> <PUBCHEM_MOLECULAR_WEIGHT>
418.662

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)OO)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)OO)C

> <PUBCHEM_CACTVS_TPSA>
49.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
418.345

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  1  6
10  20  5
15  25  6
24  2  5
4  16  5
5  31  6
6  32  5
7  33  6
8  34  6

$$$$
54609098
  -OEChem-03091715332D

123126  0     1  0  0  0  0  0999 V2000
   14.1474   -0.7061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2872    0.7973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5405    2.3463    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   19.5405    1.3463    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   18.6745    0.8463    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   17.8084    1.3463    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   20.4867    2.6510    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   18.6745    2.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8984    0.8394    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   20.4867    1.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8084    2.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0703    1.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6905   -0.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7974    3.6015    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   19.5405    3.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8904   -0.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9716    1.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7925   -0.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9061    1.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9550   -0.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0237    0.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7759    3.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0153   -0.2094    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   20.1295    4.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0865    4.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0650    4.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3757    5.9150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2833   -0.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4154   -0.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3542    6.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7079    6.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5513   -0.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6833   -0.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8192   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9513   -0.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0872   -0.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2192   -0.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3552   -0.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4872   -0.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4834   -1.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6154   -2.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6116   -3.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7436   -3.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7398   -4.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -5.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -6.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6061    0.7297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2138    0.5404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3454    1.6563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0992    2.7472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0730    3.3212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   19.2997   -0.0797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9900    4.1908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1605    3.3463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5405    3.9663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9205    3.3463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3798    1.8702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5817    1.8855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7949   -1.3430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5261    1.8346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9109    2.4594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2862    1.8442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5577   -1.2279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3559   -1.2248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8192    1.4608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4120    0.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 34 35  1  0  0  0  0
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 34100  1  0  0  0  0
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 35101  1  0  0  0  0
 35102  1  0  0  0  0
 36 37  1  0  0  0  0
 36103  1  0  0  0  0
 36104  1  0  0  0  0
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 40110  1  0  0  0  0
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 44116  1  0  0  0  0
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 45117  1  0  0  0  0
 45118  1  0  0  0  0
 46 47  1  0  0  0  0
 46119  1  0  0  0  0
 46120  1  0  0  0  0
 47121  1  0  0  0  0
 47122  1  0  0  0  0
 47123  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54609098

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1020

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
21

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiDSCAAAAAAgAAAICAEAAAgAABIAAQACAAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (9Z,12E)-octadeca-9,12-dienoate

> <PUBCHEM_IUPAC_CAS_NAME>
(9Z,12E)-octadeca-9,12-dienoic acid [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (9Z,12E)-octadeca-9,12-dienoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (9Z,12E)-octadeca-9,12-dienoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(9Z,12E)-octadeca-9,12-dienoic acid [17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C45H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h11-12,14-15,26,35-36,38-42H,7-10,13,16-25,27-34H2,1-6H3/b12-11+,15-14-

> <PUBCHEM_IUPAC_INCHIKEY>
NAACPBBQTFFYQB-LTYHPLSISA-N

> <PUBCHEM_XLOGP3_AA>
15.9

> <PUBCHEM_EXACT_MASS>
648.585

> <PUBCHEM_MOLECULAR_FORMULA>
C45H76O2

> <PUBCHEM_MOLECULAR_WEIGHT>
649.101

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC=CCC=CCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC/C=C/C/C=C\CCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
648.585

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
47

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
8

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  3
14  24  3
3  15  3
4  10  3
5  13  3
6  11  3
7  12  3
9  19  3

$$$$
3247060
  -OEChem-03091715332D

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   10.1642    1.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4749    2.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    2.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    3.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7425    3.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0962    4.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6643    1.0236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7780    1.4227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -3.1271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    2.4622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    2.5096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    1.6341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    3.0802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    2.5479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8114   -4.3616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4739    2.0471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0672    2.5795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1781    3.1559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8704    3.2169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5577    4.7757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3492    3.9514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6147    4.4302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6821    4.8231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 65  1  0  0  0  0
 23  2  1  1  0  0  0
  2 66  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 30  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 31  1  1  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 32  1  6  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 33  1  6  0  0  0
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  8 35  1  0  0  0  0
  9 16  1  0  0  0  0
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  9 19  1  1  0  0  0
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 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 18  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  6  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 23  1  0  0  0  0
 20 54  1  0  0  0  0
 21 23  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 25  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 23 59  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 26  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 26 27  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 29 71  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3247060

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
624

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgBFAIAAQAAUAAEwAAJEAOAwPAPgAAAAAAAAADAAAYAACCAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,4R,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,4R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol

> <PUBCHEM_IUPAC_NAME>
(3S,4R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,4R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,4R,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(29)24(28)14-16-27(23,5)22(19)13-15-26(20,21)4/h10,17-22,24-25,28-29H,6-9,11-16H2,1-5H3/t18-,19+,20-,21+,22+,24+,25-,26-,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CZDKQKOAHAICSF-JSAMMMMSSA-N

> <PUBCHEM_XLOGP3_AA>
7.4

> <PUBCHEM_EXACT_MASS>
402.35

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O2

> <PUBCHEM_MOLECULAR_WEIGHT>
402.663

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4O)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H]([C@@H]4O)O)C)C

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
402.35

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
20  1  5
14  24  6
23  2  5
3  15  5
4  30  6
5  31  5
6  32  6
7  33  6
9  19  5

$$$$
101953
  -OEChem-03091715332D

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  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 36  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 37  1  1  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 38  1  6  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 39  1  6  0  0  0
  8 11  1  0  0  0  0
  8 40  1  0  0  0  0
  8 41  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  1  0  0  0
 10 12  1  0  0  0  0
 10 42  1  0  0  0  0
 10 43  1  0  0  0  0
 11 44  1  0  0  0  0
 11 45  1  0  0  0  0
 12 46  1  0  0  0  0
 12 47  1  0  0  0  0
 13 18  1  0  0  0  0
 13 48  1  0  0  0  0
 13 49  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  6  0  0  0
 14 50  1  0  0  0  0
 15 51  1  0  0  0  0
 15 52  1  0  0  0  0
 15 53  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 54  1  0  0  0  0
 17 55  1  0  0  0  0
 18 56  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 19 59  1  0  0  0  0
 20 23  1  0  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 21 23  1  0  0  0  0
 21 62  1  0  0  0  0
 21 63  1  0  0  0  0
 22 25  1  0  0  0  0
 22 64  1  0  0  0  0
 22 65  1  0  0  0  0
 23 66  1  0  0  0  0
 24 67  1  0  0  0  0
 24 68  1  0  0  0  0
 24 69  1  0  0  0  0
 25 26  1  0  0  0  0
 25 70  1  0  0  0  0
 25 71  1  0  0  0  0
 26 27  1  0  0  0  0
 26 72  1  0  0  0  0
 26 73  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 74  1  0  0  0  0
 28 29  1  0  0  0  0
 29 32  1  0  0  0  0
 29 75  1  0  0  0  0
 29 76  1  0  0  0  0
 30 77  1  0  0  0  0
 30 81  1  0  0  0  0
 30 82  1  0  0  0  0
 31 78  1  0  0  0  0
 31 79  1  0  0  0  0
 31 80  1  0  0  0  0
 32 33  1  0  0  0  0
 32 83  1  0  0  0  0
 32 84  1  0  0  0  0
 33 34  1  0  0  0  0
 33 85  1  0  0  0  0
 33 86  1  0  0  0  0
 34 35  1  0  0  0  0
 34 87  1  0  0  0  0
 34 88  1  0  0  0  0
 35 89  1  0  0  0  0
 35 90  1  0  0  0  0
 35 91  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101953

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
752

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiDSCAAAAAAgAAAACAEAAAgAABIAAQACAAAEwAAIAAOIyPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexanoate

> <PUBCHEM_IUPAC_CAS_NAME>
hexanoic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
hexanoic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C33H56O2/c1-7-8-9-13-31(34)35-26-18-20-32(5)25(22-26)14-15-27-29-17-16-28(24(4)12-10-11-23(2)3)33(29,6)21-19-30(27)32/h14,23-24,26-30H,7-13,15-22H2,1-6H3/t24-,26+,27+,28-,29+,30+,32+,33-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FPBODWXATDKICU-FLFWOSPYSA-N

> <PUBCHEM_XLOGP3_AA>
11

> <PUBCHEM_EXACT_MASS>
484.428

> <PUBCHEM_MOLECULAR_FORMULA>
C33H56O2

> <PUBCHEM_MOLECULAR_WEIGHT>
484.809

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
484.428

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  5
14  24  6
3  15  5
4  36  6
5  37  5
6  38  6
7  39  6
9  19  5

$$$$
101741
  -OEChem-03091715332D

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    4.6038   -2.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9911   -2.1074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1251   -1.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8034   -0.3027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9911   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8034   -1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1140    0.6478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.2071   -3.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2883   -1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1092   -3.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2228   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2717   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3404   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0925    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3320   -3.1631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4462    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4032    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3817    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6924    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -3.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0245    3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -3.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3897    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5926    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5523   -2.4791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3408   -2.2214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5145   -0.7151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8479   -0.6927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2252   -3.7293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6163   -3.0334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3067    1.2371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4772    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572    1.0126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2372    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6965   -1.0835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8984   -1.0682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1116   -4.2967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8428   -1.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2276   -0.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6028   -1.1095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9955    1.9234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8850    3.5506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3317   -4.1265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1287   -4.1296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4860    4.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6105    4.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7987    2.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2776    3.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5430    3.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5631    3.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2683   -2.6763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4712   -2.6733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -3.1083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -3.9543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 23  1  1  1  0  0  0
  1 28  1  0  0  0  0
  2 28  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 34  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 35  1  1  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 36  1  6  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 37  1  6  0  0  0
  8 11  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  1  0  0  0
 10 12  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 13 18  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  6  0  0  0
 14 48  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 15 51  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 23  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 21 23  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 22 25  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 23 64  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 24 67  1  0  0  0  0
 25 26  1  0  0  0  0
 25 68  1  0  0  0  0
 25 69  1  0  0  0  0
 26 27  1  0  0  0  0
 26 70  1  0  0  0  0
 26 71  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 72  1  0  0  0  0
 28 29  1  0  0  0  0
 29 32  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 30 77  1  0  0  0  0
 30 78  1  0  0  0  0
 30 79  1  0  0  0  0
 31 75  1  0  0  0  0
 31 76  1  0  0  0  0
 31 80  1  0  0  0  0
 32 33  1  0  0  0  0
 32 81  1  0  0  0  0
 32 82  1  0  0  0  0
 33 83  1  0  0  0  0
 33 84  1  0  0  0  0
 33 85  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101741

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
722

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiDSCAAAAAAgAAAACAEAAAgAABIAAQACAAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanoate

> <PUBCHEM_IUPAC_CAS_NAME>
butanoic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
butyric acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C31H52O2/c1-7-9-29(32)33-24-16-18-30(5)23(20-24)12-13-25-27-15-14-26(22(4)11-8-10-21(2)3)31(27,6)19-17-28(25)30/h12,21-22,24-28H,7-11,13-20H2,1-6H3/t22-,24+,25+,26-,27+,28+,30+,31-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CKDZWMVGDHGMFR-GTPODGLVSA-N

> <PUBCHEM_XLOGP3_AA>
9.9

> <PUBCHEM_EXACT_MASS>
456.397

> <PUBCHEM_MOLECULAR_FORMULA>
C31H52O2

> <PUBCHEM_MOLECULAR_WEIGHT>
456.755

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
456.397

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  5
14  24  6
3  15  5
4  34  6
5  35  5
6  36  6
7  37  6
9  19  5

$$$$
5487061
  -OEChem-03091715332D

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 27 77  1  0  0  0  0
 27 78  1  0  0  0  0
 28 33  1  0  0  0  0
 28 79  1  0  0  0  0
 28 80  1  0  0  0  0
 29 37  1  0  0  0  0
 29 39  1  6  0  0  0
 29 81  1  0  0  0  0
 30 82  1  0  0  0  0
 30 83  1  0  0  0  0
 30 84  1  0  0  0  0
 31 33  2  0  0  0  0
 31 35  1  0  0  0  0
 32 36  1  0  0  0  0
 32 85  1  0  0  0  0
 32 86  1  0  0  0  0
 33 87  1  0  0  0  0
 34 88  1  0  0  0  0
 34 89  1  0  0  0  0
 34 90  1  0  0  0  0
 35 38  1  0  0  0  0
 35 91  1  0  0  0  0
 35 92  1  0  0  0  0
 36 38  1  0  0  0  0
 36 93  1  0  0  0  0
 36 94  1  0  0  0  0
 37 40  1  0  0  0  0
 37 95  1  0  0  0  0
 37 96  1  0  0  0  0
 38 97  1  0  0  0  0
 39 98  1  0  0  0  0
 39 99  1  0  0  0  0
 39100  1  0  0  0  0
 40 41  1  0  0  0  0
 40101  1  0  0  0  0
 40102  1  0  0  0  0
 41 42  1  0  0  0  0
 41103  1  0  0  0  0
 41104  1  0  0  0  0
 42 45  1  0  0  0  0
 42 46  1  0  0  0  0
 42105  1  0  0  0  0
 43 44  1  0  0  0  0
 44 47  1  0  0  0  0
 44106  1  0  0  0  0
 45107  1  0  0  0  0
 45108  1  0  0  0  0
 45109  1  0  0  0  0
 46110  1  0  0  0  0
 46111  1  0  0  0  0
 46112  1  0  0  0  0
 47113  1  0  0  0  0
 47114  1  0  0  0  0
 47115  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49117  1  0  0  0  0
 49118  1  0  0  0  0
 50 51  1  0  0  0  0
 50119  1  0  0  0  0
 50120  1  0  0  0  0
 51 52  1  0  0  0  0
 51121  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54125  1  0  0  0  0
 55126  1  0  0  0  0
 55127  1  0  0  0  0
 55128  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57130  1  0  0  0  0
 58132  1  0  0  0  0
 58133  1  0  0  0  0
 58134  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 59131  1  0  0  0  0
 60 62  1  0  0  0  0
 60135  1  0  0  0  0
 61 63  1  0  0  0  0
 61136  1  0  0  0  0
 62137  1  0  0  0  0
 63139  1  0  0  0  0
 64 66  1  0  0  0  0
 65142  1  0  0  0  0
 65143  1  0  0  0  0
 65144  1  0  0  0  0
 66145  1  0  0  0  0
 66146  1  0  0  0  0
 66147  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5487061

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1760

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
25

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/vAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAHgAQCAAADzzxgAcCCALABgCIAinSmAIAAAAgAAAACIHIAAgTUBYAgSQXQAAH9gCbAAO+x/APgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-[[(4R)-4-[[(2S)-2-[[(2R)-2-[(1R,2S,3R)-1-[(1R)-1-acetamido-2-oxo-ethyl]-2,3-dihydroxy-3-methoxy-propoxy]propanoyl]amino]propanoyl]amino]-5-amino-5-oxo-pentanoyl]amino]propanoate

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-[[(4R)-4-[[(2S)-2-[[(2R)-2-[(1R,2S,3R,4R)-4-acetamido-1,2-dihydroxy-1-methoxy-5-oxopentan-3-yl]oxy-1-oxopropyl]amino]-1-oxopropyl]amino]-5-amino-1,5-dioxopentyl]amino]propanoic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-[[(4R)-4-[[(2S)-2-[[(2R)-2-[(1R,2S,3R,4R)-4-acetamido-1,2-dihydroxy-1-methoxy-5-oxopentan-3-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]propanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-[[(4R)-4-[[(2S)-2-[[(2R)-2-[(1R,2S,3R,4R)-4-acetamido-1-methoxy-1,2-bis(oxidanyl)-5-oxidanylidene-pentan-3-yl]oxypropanoyl]amino]propanoyl]amino]-5-azanyl-5-oxidanylidene-pentanoyl]amino]propanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-[[(4R)-4-[[(2S)-2-[[(2R)-2-[(1R,2S,3R)-1-[(1R)-1-acetamido-2-keto-ethyl]-2,3-dihydroxy-3-methoxy-propoxy]propanoyl]amino]propanoyl]amino]-5-amino-5-keto-pentanoyl]amino]propionic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C49H81N5O12/c1-26(2)12-11-13-27(3)35-16-17-36-34-15-14-32-24-33(20-22-48(32,8)37(34)21-23-49(35,36)9)66-46(62)29(5)51-40(57)19-18-38(43(50)59)54-44(60)28(4)52-45(61)30(6)65-42(41(58)47(63)64-10)39(25-55)53-31(7)56/h14,25-30,33-39,41-42,47,58,63H,11-13,15-24H2,1-10H3,(H2,50,59)(H,51,57)(H,52,61)(H,53,56)(H,54,60)/t27-,28+,29+,30-,33+,34+,35-,36+,37+,38-,39+,41+,42-,47-,48+,49-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FOSDGASZBITTMS-IAPUFQLFSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
931.588

> <PUBCHEM_MOLECULAR_FORMULA>
C49H81N5O12

> <PUBCHEM_MOLECULAR_WEIGHT>
932.21

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C(C)NC(=O)CCC(C(=O)N)NC(=O)C(C)NC(=O)C(C)OC(C(C=O)NC(=O)C)C(C(O)OC)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)[C@H](C)NC(=O)CC[C@H](C(=O)N)NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]([C@H](C=O)NC(=O)C)[C@@H]([C@H](O)OC)O)C)C

> <PUBCHEM_CACTVS_TPSA>
262

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
931.588

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
66

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
16

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
96

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
38  1  5
62  10  6
44  13  6
51  14  5
54  16  5
61  17  6
18  30  5
19  67  6
20  68  5
21  69  6
22  70  6
24  34  5
29  39  6
57  6  5
59  6  5
60  8  6

$$$$
3247059
  -OEChem-03091715332D

 73 77  0     1  0  0  0  0  0999 V2000
   12.4039    1.8415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -3.5184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -0.4661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -1.4661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -1.9661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -1.4661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750   -0.1614    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628    0.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -1.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -1.9729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1968   -0.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -0.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -3.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    0.7892    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    0.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -3.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -1.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -0.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    0.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -3.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -1.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -3.0218    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5179    1.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    1.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    2.1521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1977    2.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1762    3.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5298    3.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -2.3113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -2.3854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -1.0411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7148   -0.0295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    0.5089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    0.5089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -2.3377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -2.0800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    0.1165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -0.5738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -1.3808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.5514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -3.5880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -2.8921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783    1.3785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    0.5339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.1539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    0.5339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -0.9422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -0.9268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -4.1554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -0.9777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993   -0.3530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -0.9682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848    0.3757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    0.9080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -4.0402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -4.0372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -1.3515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -2.0382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -3.6418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    1.9475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    1.9949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    1.1194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    2.5656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    2.0332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4199    1.5330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3040    2.4195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9913    3.9783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1158    4.0257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7829    3.1540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0684    3.1502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0483    3.6328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
 23  2  1  1  0  0  0
  2 67  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 30  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 31  1  1  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 32  1  6  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 33  1  6  0  0  0
  8 11  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 12  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 19  1  1  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 18  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 20  1  0  0  0  0
 14 24  1  6  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 18  2  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 25  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 23  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 23  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 26 25  1  1  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 26 27  1  0  0  0  0
 26 66  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 68  1  0  0  0  0
 28 71  1  0  0  0  0
 28 73  1  0  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 29 72  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3247059

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
680

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAEgAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAAD1SggAICAAAABgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQACQAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-3-[(2S)-3,3-dimethyloxiran-2-yl]-1-methyl-propyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-[(2S)-3,3-dimethyl-2-oxiranyl]butan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-[(2S)-3,3-dimethyloxiran-2-yl]butan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-[(2S)-3,3-dimethyloxiran-2-yl]butan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-3-[(2S)-3,3-dimethyloxiran-2-yl]-1-methyl-propyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H44O2/c1-17(6-11-24-25(2,3)29-24)21-9-10-22-20-8-7-18-16-19(28)12-14-26(18,4)23(20)13-15-27(21,22)5/h7,17,19-24,28H,6,8-16H2,1-5H3/t17-,19+,20+,21-,22+,23+,24+,26+,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OSENKJZWYQXHBN-XVYZBDJZSA-N

> <PUBCHEM_XLOGP3_AA>
6.6

> <PUBCHEM_EXACT_MASS>
400.334

> <PUBCHEM_MOLECULAR_FORMULA>
C27H44O2

> <PUBCHEM_MOLECULAR_WEIGHT>
400.647

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCC1C(O1)(C)C)C2CCC3C2(CCC4C3CC=C5C4(CCC(C5)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CC[C@H]1C(O1)(C)C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C

> <PUBCHEM_CACTVS_TPSA>
32.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
400.334

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  19  5
14  24  6
23  2  5
26  25  5
3  15  5
4  30  6
5  31  5
6  32  6
7  33  6

$$$$
53480462
  -OEChem-03091715332D

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 35103  1  0  0  0  0
 35104  1  0  0  0  0
 36 37  2  0  0  0  0
 36105  1  0  0  0  0
 37 38  1  0  0  0  0
 37106  1  0  0  0  0
 38 39  1  0  0  0  0
 38107  1  0  0  0  0
 38108  1  0  0  0  0
 39 40  2  0  0  0  0
 39109  1  0  0  0  0
 40 41  1  0  0  0  0
 40110  1  0  0  0  0
 41 42  1  0  0  0  0
 41111  1  0  0  0  0
 41112  1  0  0  0  0
 42 43  2  0  0  0  0
 42113  1  0  0  0  0
 43 44  1  0  0  0  0
 43114  1  0  0  0  0
 44 47  1  0  0  0  0
 44115  1  0  0  0  0
 44116  1  0  0  0  0
 45 46  1  0  0  0  0
 45 48  1  0  0  0  0
 45117  1  0  0  0  0
 45118  1  0  0  0  0
 46 49  1  0  0  0  0
 46119  1  0  0  0  0
 46120  1  0  0  0  0
 47 50  2  0  0  0  0
 47123  1  0  0  0  0
 48 50  1  0  0  0  0
 48121  1  0  0  0  0
 48122  1  0  0  0  0
 49 51  1  0  0  0  0
 49124  1  0  0  0  0
 49125  1  0  0  0  0
 50126  1  0  0  0  0
 51127  1  0  0  0  0
 51128  1  0  0  0  0
 51129  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53480462

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1210

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
22

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiDSCAAAAAAgAAAICAEAAAgAABIAAQACAAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,10R,13R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate

> <PUBCHEM_IUPAC_CAS_NAME>
(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid [(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid [(3S,10R,13R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C49H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-47(50)51-42-34-36-48(5)41(38-42)30-31-43-45-33-32-44(40(4)28-26-27-39(2)3)49(45,6)37-35-46(43)48/h11-12,14-15,17-18,20-21,23-24,30,39-40,42-46H,7-10,13,16,19,22,25-29,31-38H2,1-6H3/b12-11-,15-14-,18-17-,21-20-,24-23-/t40-,42+,43?,44?,45?,46?,48+,49-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OMHZQRFOHAXINE-QXYMPDJNSA-N

> <PUBCHEM_XLOGP3_AA>
16.2

> <PUBCHEM_EXACT_MASS>
698.6

> <PUBCHEM_MOLECULAR_FORMULA>
C49H78O2

> <PUBCHEM_MOLECULAR_WEIGHT>
699.161

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC=CCC=CCC=CCC=CCC=CCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H]1CC[C@@]2(C3CC[C@]4(C(C3CC=C2C1)CCC4[C@H](C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
698.6

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
51

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
5

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  5
14  24  6
3  15  5
4  52  3
5  53  3
6  54  3
7  55  3
9  19  5

$$$$
440711
  -OEChem-03091715332D

 75 78  0     1  0  0  0  0  0999 V2000
   10.1362    0.2340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -3.7629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -0.7105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -1.7105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -2.2105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -1.7105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750   -0.4058    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -2.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -2.2174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1968   -0.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -1.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -3.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    0.5447    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    0.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -3.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -1.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -1.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -3.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4964    1.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -2.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -3.2662    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2352    0.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    1.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7855    2.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    2.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0747    3.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4319    2.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -2.5558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -2.6298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -1.2855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7148   -0.2739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    0.2644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    0.2644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -2.5822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -2.3245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847   -0.1279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -0.8182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -1.6253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.7958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -3.8324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -3.1366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    0.2895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.9095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    0.2895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -1.1866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -1.1713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -4.3998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -1.2222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993   -0.5974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -1.2126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -4.2847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -4.2816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4758    2.1149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8826    1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -1.5960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -2.2826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -3.8862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4278    1.4447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6459    1.0480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0426    0.2661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5977    0.6481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4954    1.0818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0887    1.6141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7650    3.2716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1717    2.7393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3707    2.9860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6640    3.6161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2673    4.3980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9704    1.6998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8459    1.6524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4854    4.0013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8934    2.5280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 14  1  1  6  0  0  0
  1 63  1  0  0  0  0
 23  2  1  1  0  0  0
  2 66  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 30  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 31  1  1  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 32  1  6  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 33  1  6  0  0  0
  8 11  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 12  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 19  1  1  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 18  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 21  1  0  0  0  0
 14 24  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 22  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 23  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 25  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 23  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 23 59  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 26  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 26 27  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 28 74  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 75  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
440711

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
638

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAAD1SggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,8S,9S,10R,13S,14S,17S)-17-[(1R)-1-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,8S,9S,10R,13S,14S,17S)-17-[(2R)-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
(3S,8S,9S,10R,13S,14S,17S)-17-[(2R)-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(2R)-6-methyl-2-oxidanyl-heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,8S,9S,10R,13S,14S,17S)-17-[(1R)-1-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O2/c1-18(2)7-6-14-27(5,29)24-11-10-22-21-9-8-19-17-20(28)12-15-25(19,3)23(21)13-16-26(22,24)4/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3/t20-,21-,22-,23-,24-,25-,26-,27+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MCKLJFJEQRYRQT-MGNSQDQZSA-N

> <PUBCHEM_XLOGP3>
6.9

> <PUBCHEM_EXACT_MASS>
402.35

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O2

> <PUBCHEM_MOLECULAR_WEIGHT>
402.663

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)(C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCC[C@](C)([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
402.35

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  1  6
10  19  5
23  2  5
3  15  5
4  30  6
5  31  5
6  32  6
7  33  6

$$$$
123684
  -OEChem-03091715332D

 76 79  0     1  0  0  0  0  0999 V2000
    5.2710   -3.3674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -2.8713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1332   -3.8741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.1810    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -0.8190    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1968   -0.8190    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0628   -1.3190    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2868   -1.3258    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750    0.4857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628    0.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968    0.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -1.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -0.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -2.3674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3599   -0.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    1.4363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    1.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -2.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -2.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -0.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -1.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -2.3747    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1642    1.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5179    2.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    2.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    2.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    3.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7425    3.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0962    4.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -1.6642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -0.3940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -1.7383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7148    0.6176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    1.1560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    1.1560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    0.7636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    0.0734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -1.6906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -1.4329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.7337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195    0.0957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -0.2951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -0.2797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783    2.0256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    1.1810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.8010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    1.1810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6193   -2.6643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -3.5082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -3.3931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -3.3900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -0.3306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993    0.2941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -0.3211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -0.7044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -1.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -2.9947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848    1.0228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    1.5551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    2.5946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    2.6420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    1.7665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    3.2127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    2.6803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4739    2.1796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0672    2.7119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1284   -4.4940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1781    3.2883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8704    3.3493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3492    4.0838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6147    4.5626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5577    4.9081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6821    4.9555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6347    4.0800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
 14  1  1  1  0  0  0
 23  2  1  1  0  0  0
  2 66  1  0  0  0  0
  3 69  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 17  1  1  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 31  1  6  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 32  1  6  0  0  0
  7 18  1  0  0  0  0
  7 33  1  1  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 21  1  1  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
  9 34  1  6  0  0  0
 10 11  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 13  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 22  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  6  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 19  2  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 23  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 22 23  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 23 58  1  0  0  0  0
 24 26  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 26 27  1  0  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 27 28  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 70  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 30 74  1  0  0  0  0
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
123684

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
644

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAADAAAD1SggAICAAAAAgCAACBCAAAAAAAgAAAICAAAAAgAFAIAAQAAUAAFgAAIAAOA4PQPgAAAAAAAAADAAAYQADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,5R,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-5-hydroperoxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,5R,8S,9S,10R,13R,14S,17R)-5-hydroperoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
(3S,5R,8S,9S,10R,13R,14S,17R)-5-hydroperoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,5R,8S,9S,10R,13R,14S,17R)-5-(dioxidanyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,5R,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-5-hydroperoxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O3/c1-18(2)7-6-8-19(3)22-9-10-23-21-12-16-27(30-29)17-20(28)11-15-26(27,5)24(21)13-14-25(22,23)4/h12,16,18-24,28-29H,6-11,13-15,17H2,1-5H3/t19-,20+,21+,22-,23+,24+,25-,26-,27+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CUIXDAUTEMBARD-JLLCDCETSA-N

> <PUBCHEM_XLOGP3_AA>
7.7

> <PUBCHEM_EXACT_MASS>
418.345

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O3

> <PUBCHEM_MOLECULAR_WEIGHT>
418.662

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2C=CC4(C3(CCC(C4)O)C)OO)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=C[C@]4([C@@]3(CC[C@@H](C4)O)C)OO)C

> <PUBCHEM_CACTVS_TPSA>
49.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
418.345

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  1  5
16  25  6
23  2  5
4  17  5
5  31  6
6  32  6
7  33  5
8  21  5
9  34  6

$$$$
99470
  -OEChem-03091715332D

 75 78  0     1  0  0  0  0  0999 V2000
    2.5357   -3.9299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0532    3.8479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -0.8776    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -1.8776    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -2.3776    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -1.8776    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750   -0.5728    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -2.3844    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -2.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -0.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -1.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -3.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    0.3777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    0.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -3.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -1.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -1.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -3.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -2.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    0.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -3.4332    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5179    1.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    1.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    1.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    2.6912    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.7425    2.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0962    3.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -2.7228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -2.7969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -1.4526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7148   -0.4410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    0.0974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    0.0974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -2.7492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -2.4915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847   -0.2950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -0.9852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -1.7923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.9628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -3.9995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -3.3036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783    0.9670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    0.1224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.7424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    0.1224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -1.3537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -1.3383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -4.5668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -1.3892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993   -0.7645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7780    0.4965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -4.0532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    1.5360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    1.5834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    0.7079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    2.1541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    1.6218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4739    1.1210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0672    1.6533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0281    3.4991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7631    2.2777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5577    3.8495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6821    3.8969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 23  1  1  1  0  0  0
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 13 18  1  0  0  0  0
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 14 22  1  0  0  0  0
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 15 47  1  0  0  0  0
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 17 21  1  0  0  0  0
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 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
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 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
99470

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
612

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-6-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-7-oxidanyl-heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-6-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O2/c1-18(17-28)6-5-7-19(2)23-10-11-24-22-9-8-20-16-21(29)12-14-26(20,3)25(22)13-15-27(23,24)4/h8,18-19,21-25,28-29H,5-7,9-17H2,1-4H3/t18?,19-,21+,22+,23-,24+,25+,26+,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FYHRJWMENCALJY-CCDZVGGQSA-N

> <PUBCHEM_XLOGP3_AA>
7.1

> <PUBCHEM_EXACT_MASS>
402.35

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O2

> <PUBCHEM_MOLECULAR_WEIGHT>
402.663

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)CO)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
402.35

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  5
14  24  6
27  69  3
3  15  5
4  30  6
5  31  5
6  32  6
7  33  6
9  19  5

$$$$
6427285
  -OEChem-03091715332D

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 30 73  1  0  0  0  0
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
 31 77  1  0  0  0  0
 31 78  1  0  0  0  0
 31 79  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6427285

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
693

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiDSCAAAAAAgAAAACAAAAAgAAAIAAQACAAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,10R,13R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(3S,10R,13R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-20,23-27H,7-9,11-18H2,1-6H3/t20-,23+,24?,25?,26?,27?,28+,29-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XUGISPSHIFXEHZ-JUTJDYIZSA-N

> <PUBCHEM_XLOGP3_AA>
9.1

> <PUBCHEM_EXACT_MASS>
428.365

> <PUBCHEM_MOLECULAR_FORMULA>
C29H48O2

> <PUBCHEM_MOLECULAR_WEIGHT>
428.701

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)C1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
428.365

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  5
14  24  6
3  15  5
4  32  3
5  33  3
6  34  3
7  35  3
9  19  5

$$$$
222529
  -OEChem-03091715332D

 79 82  0     1  0  0  0  0  0999 V2000
    3.7320   -3.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -2.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251   -0.6074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.1251   -1.6074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2591   -2.1074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3931   -1.6074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.0713   -0.3027    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2591   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4831   -2.1143    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.0713   -1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6550   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2752   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3820    0.6478    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.1251    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4750   -3.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5562   -1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3771   -3.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4908   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5396   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3605    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -3.1631    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.7142    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6712    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6497    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9603    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -3.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9388    3.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2925    3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1907   -2.2240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7984   -2.4133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9300   -1.2974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6838   -0.2065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6576    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8606    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8203   -2.4791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6087   -2.2214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1810   -0.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7825   -0.7151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1158   -1.5222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1158   -0.6927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4932   -3.7293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8843   -3.0334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5746    1.2371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7451    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251    1.0126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5051    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9644   -1.0835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1663   -1.0682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3795   -4.2967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1108   -1.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4956   -0.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8708   -1.1095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1423   -4.1816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9406   -4.1785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4038   -1.4929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9967   -2.1795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3811    0.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9743    0.7667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0648   -2.8500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1756    1.8062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3001    1.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2527    0.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6506    2.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0574    1.8919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6702    1.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2635    1.9234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1530    3.5506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0667    2.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7540    4.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8784    4.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8310    3.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5455    3.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8110    3.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -3.1150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -3.9610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -4.1912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 28  1  0  0  0  0
  2 28  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 32  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 33  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 34  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 35  1  0  0  0  0
  8 11  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 18  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  0  0  0  0
 14 46  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 23  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 23  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 25  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 25 26  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 27  1  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 70  1  0  0  0  0
 28 31  1  0  0  0  0
 29 71  1  0  0  0  0
 29 75  1  0  0  0  0
 29 76  1  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
 31 77  1  0  0  0  0
 31 78  1  0  0  0  0
 31 79  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
222529

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
693

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiDSCAAAAAAgAAAACAAAAAgAAAIAAQACAAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-20,23-27H,7-9,11-18H2,1-6H3

> <PUBCHEM_IUPAC_INCHIKEY>
XUGISPSHIFXEHZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
9.1

> <PUBCHEM_EXACT_MASS>
428.365

> <PUBCHEM_MOLECULAR_FORMULA>
C29H48O2

> <PUBCHEM_MOLECULAR_WEIGHT>
428.701

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
428.365

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
8

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  3
14  24  3
3  15  3
4  10  3
5  13  3
6  11  3
7  12  3
9  19  3

$$$$
4225619
  -OEChem-03091715332D

103106  0     1  0  0  0  0  0999 V2000
   10.6602   -3.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000   -2.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0533   -0.6074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.0533   -1.6074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.1872   -2.1074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.3212   -1.6074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.9995   -0.3027    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.1872   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4112   -2.1143    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.9995   -1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3212   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5831   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2033   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3102    0.6478    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.0533    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4032   -3.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4844   -1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3053   -3.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4189   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4678   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5365   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2887    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5281   -3.1631    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.6423    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5993    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5778    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8885    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7961   -3.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8670    3.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2206    3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0641   -3.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1961   -3.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3320   -3.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -3.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -3.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1432   -2.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9266   -2.5267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0573   -1.1824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8392   -0.1708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5858    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7887    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7485   -2.4791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1092   -0.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2033   -2.6599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3317   -4.1065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2683   -2.6563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4712   -2.6532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4619   -3.9343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -4.1645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 28  1  0  0  0  0
  2 28  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
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 17 21  1  0  0  0  0
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 21 67  1  0  0  0  0
 22 25  1  0  0  0  0
 22 68  1  0  0  0  0
 22 69  1  0  0  0  0
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 24 71  1  0  0  0  0
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 25 26  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 32  1  0  0  0  0
 29 79  1  0  0  0  0
 29 80  1  0  0  0  0
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 31 83  1  0  0  0  0
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 35 94  1  0  0  0  0
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 36 95  1  0  0  0  0
 36 96  1  0  0  0  0
 37 38  1  0  0  0  0
 37 97  1  0  0  0  0
 37 98  1  0  0  0  0
 38 39  1  0  0  0  0
 38 99  1  0  0  0  0
 38100  1  0  0  0  0
 39101  1  0  0  0  0
 39102  1  0  0  0  0
 39103  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4225619

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
812

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiDSCAAAAAAgAAAACAEAAAgAABIAAQACAAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] decanoate

> <PUBCHEM_IUPAC_CAS_NAME>
decanoic acid [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] decanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] decanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
capric acid [17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C37H64O2/c1-7-8-9-10-11-12-13-17-35(38)39-30-22-24-36(5)29(26-30)18-19-31-33-21-20-32(28(4)16-14-15-27(2)3)37(33,6)25-23-34(31)36/h18,27-28,30-34H,7-17,19-26H2,1-6H3

> <PUBCHEM_IUPAC_INCHIKEY>
LJGMGXXCKVFFIS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
13.2

> <PUBCHEM_EXACT_MASS>
540.491

> <PUBCHEM_MOLECULAR_FORMULA>
C37H64O2

> <PUBCHEM_MOLECULAR_WEIGHT>
540.917

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
540.491

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
8

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  54  3
23  70  3
3  15  3
4  40  3
5  41  3
6  42  3
7  43  3
9  19  3

$$$$
44630196
  -OEChem-03091715332D

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    7.1961   -3.6531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0679   -2.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3212   -1.6074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4552   -2.1074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5892   -1.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.2675   -0.3027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4552   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6792   -2.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2675   -1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5892   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8511   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4713   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5781    0.6478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3212    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6712   -3.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7523   -1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5732   -3.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6869   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7357   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8045   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5566    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7961   -3.1631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9103    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8673    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8458    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1565    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0641   -3.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1350    3.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4886    3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3320   -3.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -3.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8680   -3.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2033   -2.6666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3317   -4.1131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2683   -2.6630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3079   -4.1712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 24  1  1  1  0  0  0
  1 29  1  0  0  0  0
  2 29  1  0  0  0  0
  2 32  1  0  0  0  0
  3 29  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  1  0  0  0
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  6  7  1  0  0  0  0
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 22 24  1  0  0  0  0
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 22 65  1  0  0  0  0
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 25 70  1  0  0  0  0
 25 71  1  0  0  0  0
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 33 85  1  0  0  0  0
 33 86  1  0  0  0  0
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 34 87  1  0  0  0  0
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 35 36  1  0  0  0  0
 35 89  1  0  0  0  0
 35 90  1  0  0  0  0
 36 37  1  0  0  0  0
 36 91  1  0  0  0  0
 36 92  1  0  0  0  0
 37 93  1  0  0  0  0
 37 94  1  0  0  0  0
 37 95  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44630196

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
786

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiBCCAAAAAAgAAAACAAAAAgQAAIAAQAgAAAEwAAMAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexyl carbonate

> <PUBCHEM_IUPAC_CAS_NAME>
carbonic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexyl ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexyl carbonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexyl carbonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
carbonic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C34H58O3/c1-7-8-9-10-22-36-32(35)37-27-18-20-33(5)26(23-27)14-15-28-30-17-16-29(25(4)13-11-12-24(2)3)34(30,6)21-19-31(28)33/h14,24-25,27-31H,7-13,15-23H2,1-6H3/t25-,27+,28+,29-,30+,31+,33+,34-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FKPRFOWGXDAFNL-DYQRUOQXSA-N

> <PUBCHEM_XLOGP3_AA>
11.9

> <PUBCHEM_EXACT_MASS>
514.439

> <PUBCHEM_MOLECULAR_FORMULA>
C34H58O3

> <PUBCHEM_MOLECULAR_WEIGHT>
514.835

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCOC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCOC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
35.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
514.439

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
24  1  5
10  20  5
15  25  6
4  16  5
5  38  6
6  39  5
7  40  6
8  41  6

$$$$
13247303
  -OEChem-03091715332D

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    8.9609    2.0418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0857    2.0960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0316    1.2208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4406    2.6485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8432    2.1208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4522    1.6076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0496    2.1353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9516    3.7633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8577    2.7665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3421    3.4973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6113    3.9818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5570    4.3354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    4.3895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6277    3.5144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  6  0  0  0
  1  7  1  0  0  0  0
 19  2  1  1  0  0  0
  2 64  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 17  1  1  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 30  1  6  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 31  1  1  0  0  0
  7 10  1  0  0  0  0
  7 32  1  1  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 33  1  6  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
  9 21  1  1  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 19  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 20  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 18  1  0  0  0  0
 15 22  1  1  0  0  0
 15 44  1  0  0  0  0
 16 18  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 20  1  0  0  0  0
 19 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 58  1  0  0  0  0
 23 25  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 25 26  1  0  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 26 27  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13247303

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
630

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAEgAAAYAAAAAwYMAABIAAAGDAAAAAGgAACAAAD1SggAICAAAABgAAAAAAAAAAAAAAAAAAAAAAAAAAEAIAAAACQAAFAAAAAAHA4PwPgAAAAAAAAADAAAYQADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24-27(29-24)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28H,6-16H2,1-5H3/t18?,19-,20-,21+,22-,23-,24-,25+,26+,27-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PRYIJAGAEJZDBO-YJBDMNOBSA-N

> <PUBCHEM_XLOGP3_AA>
8

> <PUBCHEM_EXACT_MASS>
402.35

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O2

> <PUBCHEM_MOLECULAR_WEIGHT>
402.663

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC4C5(C3(CCC(C5)O)C)O4)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCCC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]4[C@@]5([C@@]3(CC[C@@H](C5)O)C)O4)C

> <PUBCHEM_CACTVS_TPSA>
32.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
402.35

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
3  1  6
15  22  5
19  2  5
22  24  3
4  17  5
5  30  6
6  31  5
7  32  5
8  33  6
9  21  5

$$$$
11786
  -OEChem-03091715332D

 79 82  0     1  0  0  0  0  0999 V2000
    3.7320   -3.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -2.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251   -0.6074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.1251   -1.6074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2591   -2.1074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3931   -1.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0713   -0.3027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2591   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4831   -2.1143    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.0713   -1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6550   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2752   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3820    0.6478    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.1251    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4750   -3.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5562   -1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3771   -3.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4908   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5396   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3605    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -3.1631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7142    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6712    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6497    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9603    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -3.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9388    3.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2925    3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2151   -2.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9985   -2.5267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1292   -1.1824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6838   -0.2065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6576    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8606    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8203   -2.4791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6087   -2.2214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1810   -0.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7825   -0.7151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1158   -1.5222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1158   -0.6927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4932   -3.7293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8843   -3.0334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6461    1.4558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7451    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251    1.0126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5051    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9644   -1.0835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1663   -1.0682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3795   -4.2967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1108   -1.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4956   -0.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8708   -1.1095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1423   -4.1816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9406   -4.1785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4038   -1.4929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9967   -2.1795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3811    0.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9743    0.7667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0648   -2.8500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1756    1.8062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3001    1.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2527    0.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6506    2.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0574    1.8919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6702    1.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2635    1.9234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1530    3.5506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7540    4.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8784    4.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0667    2.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8310    3.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5455    3.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8110    3.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -3.1150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -3.9610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -4.1912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 23  1  1  1  0  0  0
  1 28  1  0  0  0  0
  2 28  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 32  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 33  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 34  1  6  0  0  0
  7 12  1  0  0  0  0
  7 14  1  1  0  0  0
  7 35  1  0  0  0  0
  8 11  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 18  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  0  0  0  0
 14 46  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 23  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 23  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 25  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 25 26  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 27  1  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 70  1  0  0  0  0
 28 31  1  0  0  0  0
 29 73  1  0  0  0  0
 29 75  1  0  0  0  0
 29 76  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
 30 74  1  0  0  0  0
 31 77  1  0  0  0  0
 31 78  1  0  0  0  0
 31 79  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11786

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
693

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiDSCAAAAAAgAAAACAAAAAgAAAIAAQACAAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,9S,14S,17R)-17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(3S,9S,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,9S,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,9S,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(3S,9S,14S,17R)-17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-20,23-27H,7-9,11-18H2,1-6H3/t20?,23-,24?,25+,26-,27-,28?,29?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XUGISPSHIFXEHZ-MJAJZFDQSA-N

> <PUBCHEM_XLOGP3_AA>
9.1

> <PUBCHEM_EXACT_MASS>
428.365

> <PUBCHEM_MOLECULAR_FORMULA>
C29H48O2

> <PUBCHEM_MOLECULAR_WEIGHT>
428.701

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCCC(C)[C@H]1CC[C@@H]2C1(CC[C@H]3C2CC=C4C3(CC[C@@H](C4)OC(=O)C)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
428.365

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  5
14  46  3
3  15  3
4  32  6
5  33  3
6  34  6
7  14  5
9  19  3

$$$$
107722
  -OEChem-03091715332D

 75 78  0     1  0  0  0  0  0999 V2000
    7.9506   -3.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -3.3831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -0.3308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -1.3308    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -1.8308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -1.3308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750   -0.0261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628    0.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -1.8376    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -1.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -0.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -0.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -2.8723    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1857    0.9244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    0.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -2.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -1.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -0.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -3.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -1.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    1.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -2.8865    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5179    1.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    2.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    2.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    3.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7425    3.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0962    3.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -2.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -2.2501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -0.9058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7148    0.1058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    0.6441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    0.6441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -2.2024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -1.9448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    0.2518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -0.4385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -1.2455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.4161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6116   -2.5551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783    1.5138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    0.6692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.2892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    0.6692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -0.8069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -0.7915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -4.0201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -0.8425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993   -0.2177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -3.9019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -1.2162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -1.9029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848    0.5110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    1.0433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -3.5065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    2.0828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    2.1302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    1.2547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9578   -3.9822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    2.7008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    2.1685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4739    1.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0672    2.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1781    2.7765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8704    2.8375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3492    3.5720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6147    4.0508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5577    4.3963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6821    4.4437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6347    3.5682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  6  0  0  0
  1 63  1  0  0  0  0
 23  2  1  1  0  0  0
  2 66  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 30  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 31  1  1  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 32  1  6  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 33  1  6  0  0  0
  8 11  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  1  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 18  1  0  0  0  0
 13 42  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  6  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 23  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 23  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 25  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 23 59  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 26  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 26 27  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
107722

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
624

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAFAIAAQAAUAAEwAAIEAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,7S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,7S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

> <PUBCHEM_IUPAC_NAME>
(3S,7S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,7S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,7S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-25,28-29H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,24-,25+,26+,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OYXZMSRRJOYLLO-RVOWOUOISA-N

> <PUBCHEM_XLOGP3_AA>
7.4

> <PUBCHEM_EXACT_MASS>
402.35

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O2

> <PUBCHEM_MOLECULAR_WEIGHT>
402.663

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
402.35

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  1  6
14  24  6
23  2  5
3  15  5
4  30  6
5  31  5
6  32  6
7  33  6
9  19  5

$$$$
6432590
  -OEChem-03091715332D

 79 82  0     1  0  0  0  0  0999 V2000
    3.7320   -3.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -2.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251   -0.6074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.1251   -1.6074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2591   -2.1074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3931   -1.6074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.0713   -0.3027    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2591   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4831   -2.1143    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.0713   -1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6550   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2752   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3820    0.6478    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.1251    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4750   -3.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5562   -1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3771   -3.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4908   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5396   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3605    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -3.1631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7142    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6712    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6497    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9603    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -3.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9388    3.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2925    3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2151   -2.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9985   -2.5267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1292   -1.1824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9110   -0.1708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6576    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8606    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8203   -2.4791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6087   -2.2214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1810   -0.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9743    0.7667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1756    1.8062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3001    1.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2527    0.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6506    2.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0574    1.8919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6702    1.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1530    3.5506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7540    4.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 23  1  1  1  0  0  0
  1 28  1  0  0  0  0
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 13 44  1  0  0  0  0
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 14 24  1  0  0  0  0
 14 46  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
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 16 18  2  0  0  0  0
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 17 21  1  0  0  0  0
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 17 51  1  0  0  0  0
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 29 71  1  0  0  0  0
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 29 73  1  0  0  0  0
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 30 76  1  0  0  0  0
 31 77  1  0  0  0  0
 31 78  1  0  0  0  0
 31 79  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6432590

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
693

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiDSCAAAAAAgAAAACAAAAAgAAAIAAQACAAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S)-17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(3S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(3S)-17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-20,23-27H,7-9,11-18H2,1-6H3/t20?,23-,24?,25?,26?,27?,28?,29?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XUGISPSHIFXEHZ-MFAYAQHLSA-N

> <PUBCHEM_XLOGP3_AA>
9.1

> <PUBCHEM_EXACT_MASS>
428.365

> <PUBCHEM_MOLECULAR_FORMULA>
C29H48O2

> <PUBCHEM_MOLECULAR_WEIGHT>
428.701

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CC[C@@H](C4)OC(=O)C)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
428.365

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
7

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  5
14  46  3
3  15  3
4  32  3
5  33  3
6  34  3
7  35  3
9  19  3

$$$$
21116144
  -OEChem-03091715332D

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M  END
> <PUBCHEM_COMPOUND_CID>
21116144

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
877

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
19

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiBCCAAAAAAgAAAACAAAAAgQAAIAAQAgAAAEwAAMAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] dodecyl carbonate

> <PUBCHEM_IUPAC_CAS_NAME>
carbonic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] dodecyl ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] dodecyl carbonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] dodecyl carbonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
carbonic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] lauryl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C40H70O3/c1-7-8-9-10-11-12-13-14-15-16-28-42-38(41)43-33-24-26-39(5)32(29-33)20-21-34-36-23-22-35(31(4)19-17-18-30(2)3)40(36,6)27-25-37(34)39/h20,30-31,33-37H,7-19,21-29H2,1-6H3/t31-,33+,34+,35-,36+,37+,39+,40-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PKYYPLNVJTUARH-HLOANKIQSA-N

> <PUBCHEM_XLOGP3_AA>
15.1

> <PUBCHEM_EXACT_MASS>
598.532

> <PUBCHEM_MOLECULAR_FORMULA>
C40H70O3

> <PUBCHEM_MOLECULAR_WEIGHT>
598.997

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCOC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCOC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
35.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
598.532

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
43

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
24  1  5
10  20  5
15  25  6
4  16  5
5  44  6
6  45  5
7  46  6
8  47  6

$$$$
165217
  -OEChem-03091715332D

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 20 23  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 23  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 25  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 23 61  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 25 26  1  0  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 26 27  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 69  1  0  0  0  0
 28 70  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
 30 76  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
165217

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
651

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAMCCAAABACIAiBCiAAAAAAgAAAACAAAAAgAAAIAAQAAAAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate

> <PUBCHEM_IUPAC_CAS_NAME>
formic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] methanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
formic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H46O2/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(30-18-29)13-15-27(21,4)26(23)14-16-28(24,25)5/h9,18-20,22-26H,6-8,10-17H2,1-5H3/t20-,22+,23+,24-,25+,26+,27+,28-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YEYCQJVCAMFWCO-PXBBAZSNSA-N

> <PUBCHEM_XLOGP3_AA>
9.1

> <PUBCHEM_EXACT_MASS>
414.35

> <PUBCHEM_MOLECULAR_FORMULA>
C28H46O2

> <PUBCHEM_MOLECULAR_WEIGHT>
414.674

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC=O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC=O)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
414.35

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  5
14  24  6
3  15  5
4  31  6
5  32  5
6  33  6
7  34  6
9  19  5

$$$$
23679068
  -OEChem-03091715332D

 78 80  0     1  0  0  0  0  0999 V2000
    3.7320   -2.9990    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9923    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.5961   -3.5023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.4956    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2287   -3.8631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2354   -2.1349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892   -0.4500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9892   -1.4500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1232   -1.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2572   -1.4500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9354   -0.1452    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1232    0.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3472   -1.9568    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9354   -1.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2572   -0.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5190   -0.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1392   -2.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2461    0.8053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9892    0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3391   -2.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4203   -1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2412   -3.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3549   -0.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037   -3.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4724   -1.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2246    1.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0056    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5783    1.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5353    1.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5138    2.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8244    3.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8029    3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1566    3.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0792   -2.2952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8626   -2.3693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9933   -1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7751   -0.0134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5217    0.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7247    0.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6844   -2.3216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4728   -2.0639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0451    0.1326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6466   -0.5576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9799   -1.3647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9799   -0.5352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3573   -3.5719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7484   -2.8760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6394    0.6774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6092    0.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892    1.1700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3692    0.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8285   -0.9261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0304   -0.9107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2436   -4.1392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9748   -0.9616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3596   -0.3369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7349   -0.9521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0064   -4.0241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8047   -4.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2679   -1.3354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608   -2.0221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2452    0.3918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8384    0.9242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9289   -2.6926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0397    1.9636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    2.0110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1168    1.1355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5147    2.5817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9214    2.0494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5343    1.5486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1276    2.0809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0170    3.7081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9308    2.7183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6181    4.2771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7425    4.3245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6951    3.4490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4096    3.4528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6751    3.9316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
 27  3  1  1  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  1  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 34  1  6  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 35  1  1  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 36  1  6  0  0  0
 11 16  1  0  0  0  0
 11 18  1  0  0  0  0
 11 37  1  6  0  0  0
 12 15  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 23  1  1  0  0  0
 14 16  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 22  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 26  1  0  0  0  0
 18 28  1  6  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 22  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 24 27  1  0  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
 25 27  1  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 26 29  1  0  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 27 64  1  0  0  0  0
 28 65  1  0  0  0  0
 28 66  1  0  0  0  0
 28 67  1  0  0  0  0
 29 30  1  0  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
 30 31  1  0  0  0  0
 30 70  1  0  0  0  0
 30 71  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 72  1  0  0  0  0
 32 73  1  0  0  0  0
 32 77  1  0  0  0  0
 32 78  1  0  0  0  0
 33 74  1  0  0  0  0
 33 75  1  0  0  0  0
 33 76  1  0  0  0  0
M  CHG  2   2   1   4  -1
M  END
> <PUBCHEM_COMPOUND_CID>
23679068

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
819

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OCBAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICAAAAAACAAiBCADAAAAAgAAAACAAAAAgAAAIAAQAAAAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate

> <PUBCHEM_IUPAC_NAME>
sodium;[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O4S.Na/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-32(28,29)30)13-15-26(20,4)25(22)14-16-27(23,24)5;/h9,18-19,21-25H,6-8,10-17H2,1-5H3,(H,28,29,30);/q;+1/p-1/t19-,21+,22+,23-,24+,25+,26+,27-;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
LMPVQXVJTZWENW-KPNWGBFJSA-M

> <PUBCHEM_EXACT_MASS>
488.294

> <PUBCHEM_MOLECULAR_FORMULA>
C27H45NaO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
488.703

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OS(=O)(=O)[O-])C)C.[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)[O-])C)C.[Na+]

> <PUBCHEM_CACTVS_TPSA>
74.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
488.294

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_NONSTANDARDBOND>
2  4  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  36  6
11  37  6
13  23  5
18  28  6
27  3  5
7  19  5
8  34  6
9  35  5

$$$$
44630195
  -OEChem-03091715332D

101104  0     1  0  0  0  0  0999 V2000
   10.6602   -3.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.6531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000   -2.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0533   -0.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0533   -1.6074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.1872   -2.1074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3212   -1.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9995   -0.3027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.1872   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4112   -2.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9995   -1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3212   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5831   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2033   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3102    0.6478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0533    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4032   -3.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3053   -3.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4189   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4678   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5365   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2887    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5281   -3.1631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.6423    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5993    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5778    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8885    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7961   -3.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8670    3.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2206    3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0641   -3.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1961   -3.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3320   -3.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -3.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -3.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1432   -2.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9266   -2.5267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0573   -1.1824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8392   -0.1708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5858    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7887    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7485   -2.4791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5369   -2.2214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1092   -0.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7106   -0.7151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0440   -1.5222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2033   -2.6599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3317   -4.1065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1287   -4.1095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2683   -2.6563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4712   -2.6532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -3.0882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -3.9343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -4.1645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 24  1  1  1  0  0  0
  1 29  1  0  0  0  0
  2 29  1  0  0  0  0
  2 32  1  0  0  0  0
  3 29  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  1  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 40  1  6  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 41  1  1  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 42  1  6  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 43  1  6  0  0  0
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  9 45  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
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 12 49  1  0  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
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 14 52  1  0  0  0  0
 14 53  1  0  0  0  0
 15 23  1  0  0  0  0
 15 25  1  6  0  0  0
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 16 55  1  0  0  0  0
 16 56  1  0  0  0  0
 16 57  1  0  0  0  0
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 18 22  1  0  0  0  0
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 21 65  1  0  0  0  0
 22 24  1  0  0  0  0
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 22 67  1  0  0  0  0
 23 26  1  0  0  0  0
 23 68  1  0  0  0  0
 23 69  1  0  0  0  0
 24 70  1  0  0  0  0
 25 71  1  0  0  0  0
 25 72  1  0  0  0  0
 25 73  1  0  0  0  0
 26 27  1  0  0  0  0
 26 74  1  0  0  0  0
 26 75  1  0  0  0  0
 27 28  1  0  0  0  0
 27 76  1  0  0  0  0
 27 77  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 78  1  0  0  0  0
 30 79  1  0  0  0  0
 30 80  1  0  0  0  0
 30 81  1  0  0  0  0
 31 82  1  0  0  0  0
 31 83  1  0  0  0  0
 31 84  1  0  0  0  0
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 32 85  1  0  0  0  0
 32 86  1  0  0  0  0
 33 34  1  0  0  0  0
 33 87  1  0  0  0  0
 33 88  1  0  0  0  0
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 34 89  1  0  0  0  0
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 35 91  1  0  0  0  0
 35 92  1  0  0  0  0
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 36 93  1  0  0  0  0
 36 94  1  0  0  0  0
 37 38  1  0  0  0  0
 37 95  1  0  0  0  0
 37 96  1  0  0  0  0
 38 39  1  0  0  0  0
 38 97  1  0  0  0  0
 38 98  1  0  0  0  0
 39 99  1  0  0  0  0
 39100  1  0  0  0  0
 39101  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44630195

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
816

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiBCCAAAAAAgAAAACAAAAAgQAAIAAQAgAAAEwAAMAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octyl carbonate

> <PUBCHEM_IUPAC_CAS_NAME>
carbonic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octyl ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octyl carbonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octyl carbonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
carbonic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C36H62O3/c1-7-8-9-10-11-12-24-38-34(37)39-29-20-22-35(5)28(25-29)16-17-30-32-19-18-31(27(4)15-13-14-26(2)3)36(32,6)23-21-33(30)35/h16,26-27,29-33H,7-15,17-25H2,1-6H3/t27-,29+,30+,31-,32+,33+,35+,36-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
AUDCURYXLLEBIY-MKQVXYPISA-N

> <PUBCHEM_XLOGP3_AA>
12.9

> <PUBCHEM_EXACT_MASS>
542.47

> <PUBCHEM_MOLECULAR_FORMULA>
C36H62O3

> <PUBCHEM_MOLECULAR_WEIGHT>
542.889

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCOC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCOC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
35.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
542.47

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
24  1  5
10  20  5
15  25  6
4  16  5
5  40  6
6  41  5
7  42  6
8  43  6

$$$$
350817
  -OEChem-03091715332D

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    2.3713   -2.3774    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646   -4.1133    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -3.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7398   -1.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9931   -0.1997    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.9931   -1.1997    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.1270   -1.6997    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2610   -1.1997    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9393    0.1050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.1270    0.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3510   -1.7066    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9393   -1.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2610   -0.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5229   -0.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1431   -2.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2500    1.0555    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.9931    0.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3430   -2.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4242   -1.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0490    0.3829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6504   -0.3074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9838   -1.1144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9838   -0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3611   -3.3216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4426    1.6449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9787   -0.7114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0103   -3.7739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8085   -3.7708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2717   -1.0851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8646   -1.7718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2490    0.6421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8423    1.1744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4667   -3.3754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0436    2.2139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1680    2.2613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1206    1.3858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5186    2.8319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9253    2.2996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5382    1.7988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1314    2.3312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0209    3.9583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9346    2.9686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6219    4.5274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7464    4.5748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6990    3.6992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6789    4.1819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 34  1  0  0  0  0
  2 34  1  0  0  0  0
  3 34  1  0  0  0  0
  4 26  1  0  0  0  0
  4 31  1  0  0  0  0
  5 31  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 36  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 37  1  0  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 10 38  1  0  0  0  0
 11 14  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 21  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 25  1  0  0  0  0
 17 27  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 55  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 23 26  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 24 26  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 28  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 26 65  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 28 29  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 29 30  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 73  1  0  0  0  0
 31 34  1  0  0  0  0
 32 74  1  0  0  0  0
 32 78  1  0  0  0  0
 32 79  1  0  0  0  0
 33 75  1  0  0  0  0
 33 76  1  0  0  0  0
 33 77  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
350817

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
787

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MYAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGwAAAAAADxSggBICCAAABACIAiDSCAAAAAAgAAAACAAAAAgAAAIAAQACAAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate

> <PUBCHEM_IUPAC_CAS_NAME>
2,2,2-trifluoroacetic acid [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-tris(fluoranyl)ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,2,2-trifluoroacetic acid [17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H45F3O2/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(34-26(33)29(30,31)32)13-15-27(20,4)25(22)14-16-28(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3

> <PUBCHEM_IUPAC_INCHIKEY>
CHGXNBNSBAPZDU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
10.2

> <PUBCHEM_EXACT_MASS>
482.337

> <PUBCHEM_MOLECULAR_FORMULA>
C29H45F3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
482.672

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C(F)(F)F)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C(F)(F)F)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
482.337

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
8

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  15  3
12  22  3
17  27  3
26  4  3
6  18  3
7  13  3
8  16  3
9  14  3

$$$$
56924612
  -OEChem-03091715332D

 78 80  0     1  0  0  0  0  0999 V2000
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    4.2354   -2.1349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9892   -1.4500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1232   -1.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2572   -1.4500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9354   -0.1452    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1232    0.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2461    0.8053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.4203   -1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2412   -3.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3549   -0.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037   -3.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4724   -1.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2246    1.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0056    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5783    1.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5353    1.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5138    2.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8244    3.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8029    3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1566    3.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7751   -0.0134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9799   -0.5352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5343    1.5486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1276    2.0809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0170    3.7081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9308    2.7183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4096    3.4528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6751    3.9316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6181    4.2771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7425    4.3245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6951    3.4490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
 27  3  1  1  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  1  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 34  1  6  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 35  1  1  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 36  1  6  0  0  0
 11 16  1  0  0  0  0
 11 18  1  0  0  0  0
 11 37  1  6  0  0  0
 12 15  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 23  1  1  0  0  0
 14 16  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 22  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 26  1  0  0  0  0
 18 28  1  6  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 22  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 24 27  1  0  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
 25 27  1  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 26 29  1  0  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 27 64  1  0  0  0  0
 28 65  1  0  0  0  0
 28 66  1  0  0  0  0
 28 67  1  0  0  0  0
 29 30  1  0  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
 30 31  1  0  0  0  0
 30 70  1  0  0  0  0
 30 71  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 72  1  0  0  0  0
 32 73  1  0  0  0  0
 32 74  1  0  0  0  0
 32 75  1  0  0  0  0
 33 76  1  0  0  0  0
 33 77  1  0  0  0  0
 33 78  1  0  0  0  0
M  CHG  2   1   1   4  -1
M  END
> <PUBCHEM_COMPOUND_CID>
56924612

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
819

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OABAQAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICAAAAAACAAiBCADAAAAAgAAAACAAAAAgAAAIAAQAAAAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
potassium;[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate

> <PUBCHEM_IUPAC_CAS_NAME>
potassium;[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate

> <PUBCHEM_IUPAC_NAME>
potassium;[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
potassium;[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
potassium;[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O4S.K/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-32(28,29)30)13-15-26(20,4)25(22)14-16-27(23,24)5;/h9,18-19,21-25H,6-8,10-17H2,1-5H3,(H,28,29,30);/q;+1/p-1/t19-,21+,22+,23-,24+,25+,26+,27-;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
DXURYUGUMKTQBU-KPNWGBFJSA-M

> <PUBCHEM_EXACT_MASS>
504.268

> <PUBCHEM_MOLECULAR_FORMULA>
C27H45KO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
504.811

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OS(=O)(=O)[O-])C)C.[K+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)[O-])C)C.[K+]

> <PUBCHEM_CACTVS_TPSA>
74.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
504.268

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_NONSTANDARDBOND>
1  4  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  36  6
11  37  6
13  23  5
18  28  6
27  3  5
7  19  5
8  34  6
9  35  5

$$$$
313255
  -OEChem-03091715332D

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  3  8  1  0  0  0  0
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 10 12  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 18  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  0  0  0  0
 14 47  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 23  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 23  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 22 25  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 25 26  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 26 27  1  0  0  0  0
 26 69  1  0  0  0  0
 26 70  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 71  1  0  0  0  0
 28 31  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 77  1  0  0  0  0
 30 74  1  0  0  0  0
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
 31 32  1  0  0  0  0
 31 78  1  0  0  0  0
 31 79  1  0  0  0  0
 32 80  1  0  0  0  0
 32 81  1  0  0  0  0
 32 82  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
313255

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
708

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiDSCAAAAAAgAAAACAEAAAgAAAIAAQACAAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate

> <PUBCHEM_IUPAC_CAS_NAME>
propanoic acid [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
propionic acid [17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H50O2/c1-7-28(31)32-23-15-17-29(5)22(19-23)11-12-24-26-14-13-25(21(4)10-8-9-20(2)3)30(26,6)18-16-27(24)29/h11,20-21,23-27H,7-10,12-19H2,1-6H3

> <PUBCHEM_IUPAC_INCHIKEY>
CCORPVHYPHHRKB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
9.6

> <PUBCHEM_EXACT_MASS>
442.381

> <PUBCHEM_MOLECULAR_FORMULA>
C30H50O2

> <PUBCHEM_MOLECULAR_WEIGHT>
442.728

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
442.381

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
8

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  3
14  24  3
3  15  3
4  10  3
5  13  3
6  11  3
7  12  3
9  19  3

$$$$
12451
  -OEChem-03091715332D

 82 85  0     1  0  0  0  0  0999 V2000
    4.5961   -3.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359   -2.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892   -0.6074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.9892   -1.6074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1232   -2.1074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2572   -1.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9354   -0.3027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1232   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3472   -2.1143    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9354   -1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2572   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5190   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1392   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2461    0.6478    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.9892    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3391   -3.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4203   -1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2412   -3.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3549   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4724   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2246    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.1631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5783    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5353    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5138    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8244    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8029    3.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1566    3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -3.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0792   -2.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8626   -2.5267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9933   -1.1824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5479   -0.2065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5217    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7247    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6844   -2.4791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4728   -2.2214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0451   -0.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6466   -0.7151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9799   -1.5222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9799   -0.6927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3573   -3.7293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7484   -3.0334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4144    0.4725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6092    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892    1.0126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3692    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8285   -1.0835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0304   -1.0682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2436   -4.2967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9748   -1.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3596   -0.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7349   -1.1095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0064   -4.1816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8047   -4.1785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2679   -1.4929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608   -2.1795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2452    0.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8384    0.7667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9289   -2.8500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0397    1.8062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    1.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1168    0.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5147    2.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9214    1.8919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5343    1.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1276    1.9234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0170    3.5506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9308    2.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4096    3.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6751    3.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6181    4.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7425    4.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6951    3.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4637   -4.1265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2608   -4.1296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -2.6140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.8377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -3.6855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 23  1  1  1  0  0  0
  1 28  1  0  0  0  0
  2 28  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 33  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 34  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 35  1  6  0  0  0
  7 12  1  0  0  0  0
  7 14  1  1  0  0  0
  7 36  1  0  0  0  0
  8 11  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 18  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  0  0  0  0
 14 47  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 23  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 23  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 22 25  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 25 26  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 26 27  1  0  0  0  0
 26 69  1  0  0  0  0
 26 70  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 71  1  0  0  0  0
 28 31  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
 30 77  1  0  0  0  0
 31 32  1  0  0  0  0
 31 78  1  0  0  0  0
 31 79  1  0  0  0  0
 32 80  1  0  0  0  0
 32 81  1  0  0  0  0
 32 82  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12451

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
708

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiDSCAAAAAAgAAAACAEAAAgAAAIAAQACAAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,9S,14S,17R)-17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate

> <PUBCHEM_IUPAC_CAS_NAME>
propanoic acid [(3S,9S,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,9S,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,9S,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
propionic acid [(3S,9S,14S,17R)-17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H50O2/c1-7-28(31)32-23-15-17-29(5)22(19-23)11-12-24-26-14-13-25(21(4)10-8-9-20(2)3)30(26,6)18-16-27(24)29/h11,20-21,23-27H,7-10,12-19H2,1-6H3/t21?,23-,24?,25+,26-,27-,29?,30?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CCORPVHYPHHRKB-AOZQTVIPSA-N

> <PUBCHEM_XLOGP3_AA>
9.6

> <PUBCHEM_EXACT_MASS>
442.381

> <PUBCHEM_MOLECULAR_FORMULA>
C30H50O2

> <PUBCHEM_MOLECULAR_WEIGHT>
442.728

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(=O)O[C@H]1CCC2([C@H]3CCC4([C@H](C3CC=C2C1)CC[C@@H]4C(C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
442.381

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  5
14  47  3
3  15  3
4  33  6
5  34  3
6  35  6
7  14  5
9  19  3

$$$$
22296562
  -OEChem-03091715332D

 89 92  0     1  0  0  0  0  0999 V2000
    6.3282   -3.1894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -3.1827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4679   -1.6860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7213   -0.1370    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7213   -1.1370    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8552   -1.6370    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9892   -1.1370    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6675    0.1677    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8552    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0792   -1.6439    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6675   -1.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892   -0.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2511   -0.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8713   -2.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9781    1.1182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7213    0.8630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0712   -2.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1524   -1.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9732   -3.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1358   -3.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2045   -1.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9566    1.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1961   -2.6927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3103    1.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2673    2.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2458    2.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5565    3.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5350    3.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8886    4.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.6628    3.0312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1417    3.7658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4071    4.2446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1324   -2.2059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3353   -2.2029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3260   -3.4839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -2.1369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.3606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -3.2084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2402   -4.1736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -4.7960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4802   -4.1784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 24  1  1  1  0  0  0
  1 29  1  0  0  0  0
  2 29  1  0  0  0  0
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  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
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  9 41  1  0  0  0  0
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 16 52  1  0  0  0  0
 16 53  1  0  0  0  0
 17 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 21 24  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 22 24  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 23 26  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 24 66  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 25 69  1  0  0  0  0
 26 27  1  0  0  0  0
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 28 31  1  0  0  0  0
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 31 76  1  0  0  0  0
 31 77  1  0  0  0  0
 32 33  1  0  0  0  0
 32 81  1  0  0  0  0
 32 82  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 83  1  0  0  0  0
 34 84  1  0  0  0  0
 34 85  1  0  0  0  0
 34 86  1  0  0  0  0
 35 87  1  0  0  0  0
 35 88  1  0  0  0  0
 35 89  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22296562

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
769

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiBCCAAAAAAgAAAACAAAAAgQAAIAAQAgAAAEwAAMAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] isobutyl carbonate

> <PUBCHEM_IUPAC_CAS_NAME>
carbonic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylpropyl ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylpropyl carbonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylpropyl carbonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
carbonic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] isobutyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C32H54O3/c1-21(2)9-8-10-23(5)27-13-14-28-26-12-11-24-19-25(35-30(33)34-20-22(3)4)15-17-31(24,6)29(26)16-18-32(27,28)7/h11,21-23,25-29H,8-10,12-20H2,1-7H3/t23-,25+,26+,27-,28+,29+,31+,32-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MNAUAMDEFOJPCS-PTHRTHQKSA-N

> <PUBCHEM_XLOGP3_AA>
10.9

> <PUBCHEM_EXACT_MASS>
486.407

> <PUBCHEM_MOLECULAR_FORMULA>
C32H54O3

> <PUBCHEM_MOLECULAR_WEIGHT>
486.781

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)OCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)OCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
35.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
486.407

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
24  1  5
10  20  5
15  25  6
4  16  5
5  36  6
6  37  5
7  38  6
8  39  6

$$$$
44630192
  -OEChem-03091715332D

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M  END
> <PUBCHEM_COMPOUND_CID>
44630192

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
754

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiBCCAAAAAAgAAAACAAAAAgQAAIAAQAgAAAEwAAMAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] isopropyl carbonate

> <PUBCHEM_IUPAC_CAS_NAME>
carbonic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] propan-2-yl ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] propan-2-yl carbonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] propan-2-yl carbonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
carbonic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] isopropyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C31H52O3/c1-20(2)9-8-10-22(5)26-13-14-27-25-12-11-23-19-24(34-29(32)33-21(3)4)15-17-30(23,6)28(25)16-18-31(26,27)7/h11,20-22,24-28H,8-10,12-19H2,1-7H3/t22-,24+,25+,26-,27+,28+,30+,31-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DFGCTZUMTALIQV-GTPODGLVSA-N

> <PUBCHEM_XLOGP3_AA>
10.3

> <PUBCHEM_EXACT_MASS>
472.392

> <PUBCHEM_MOLECULAR_FORMULA>
C31H52O3

> <PUBCHEM_MOLECULAR_WEIGHT>
472.754

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)OC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)OC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
35.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
472.392

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
24  1  5
10  20  5
15  25  6
4  16  5
5  35  6
6  36  5
7  37  6
8  38  6

$$$$
280698
  -OEChem-03091715332D

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  1  4  2  0  0  0  0
  1 30  1  0  0  0  0
  2 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 39  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 40  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 41  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 42  1  0  0  0  0
 10 13  1  0  0  0  0
 10 43  1  0  0  0  0
 10 44  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 45  1  0  0  0  0
 12 46  1  0  0  0  0
 13 47  1  0  0  0  0
 13 48  1  0  0  0  0
 14 49  1  0  0  0  0
 14 50  1  0  0  0  0
 15 20  1  0  0  0  0
 15 51  1  0  0  0  0
 15 52  1  0  0  0  0
 16 24  1  0  0  0  0
 16 26  1  0  0  0  0
 16 53  1  0  0  0  0
 17 54  1  0  0  0  0
 17 55  1  0  0  0  0
 17 56  1  0  0  0  0
 18 20  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 20 59  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
 22 25  1  0  0  0  0
 22 63  1  0  0  0  0
 22 64  1  0  0  0  0
 23 25  1  0  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 24 27  1  0  0  0  0
 24 67  1  0  0  0  0
 24 68  1  0  0  0  0
 25 69  1  0  0  0  0
 26 70  1  0  0  0  0
 26 71  1  0  0  0  0
 26 72  1  0  0  0  0
 27 28  1  0  0  0  0
 27 73  1  0  0  0  0
 27 74  1  0  0  0  0
 28 29  1  0  0  0  0
 28 75  1  0  0  0  0
 28 76  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 77  1  0  0  0  0
 30 33  2  0  0  0  0
 30 34  1  0  0  0  0
 31 78  1  0  0  0  0
 31 79  1  0  0  0  0
 31 80  1  0  0  0  0
 32 81  1  0  0  0  0
 32 82  1  0  0  0  0
 32 83  1  0  0  0  0
 33 35  1  0  0  0  0
 33 84  1  0  0  0  0
 34 36  2  0  0  0  0
 34 85  1  0  0  0  0
 35 37  2  0  0  0  0
 35 86  1  0  0  0  0
 36 37  1  0  0  0  0
 36 87  1  0  0  0  0
 37 38  1  0  0  0  0
 38 88  1  0  0  0  0
 38 89  1  0  0  0  0
 38 90  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
280698

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
955

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MABAAAAAAAAAAAAAAAAAAYAAAAAwYMEAAAAAAGCBAAAAGgQAAAAADxSg2AIyAYAAAAKAAiBCAHBCAEAgAAAIiBgAAIgIICKAERCAIAAkwAAIiAeAwPAPkAAAAAAAAADgAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate

> <PUBCHEM_IUPAC_CAS_NAME>
4-methylbenzenesulfonic acid [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-methylbenzenesulfonic acid [17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C34H52O3S/c1-23(2)8-7-9-25(4)30-16-17-31-29-15-12-26-22-27(37-38(35,36)28-13-10-24(3)11-14-28)18-20-33(26,5)32(29)19-21-34(30,31)6/h10-14,23,25,27,29-32H,7-9,15-22H2,1-6H3

> <PUBCHEM_IUPAC_INCHIKEY>
RNZDACWUXZHQMI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
10.6

> <PUBCHEM_EXACT_MASS>
540.364

> <PUBCHEM_MOLECULAR_FORMULA>
C34H52O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
540.847

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)S(=O)(=O)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5C(C)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)S(=O)(=O)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5C(C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
51.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
540.364

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
8

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  21  3
16  53  3
25  69  3
30  33  8
30  34  8
33  35  8
34  36  8
35  37  8
36  37  8
5  17  3
6  39  3
7  40  3
8  41  3
9  42  3

$$$$
115234
  -OEChem-03091715332D

 92 95  0     1  0  0  0  0  0999 V2000
    7.1961   -3.3760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3359   -1.8727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.3694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.8593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5892   -0.3237    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5892   -1.3237    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7232   -1.8237    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8571   -1.3237    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5354   -0.0190    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7232    0.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9472   -1.8305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5354   -1.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8571   -0.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1190   -0.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7392   -2.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8461    0.9316    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5892    0.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9391   -2.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0203   -1.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8412   -3.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9548   -0.8306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0037   -3.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0724   -1.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8246    1.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0641   -2.8794    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1782    1.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1352    2.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1138    2.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4244    3.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3320   -2.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4029    3.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7566    3.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -2.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -1.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6791   -2.1689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4625   -2.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5933   -0.8987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3751    0.1129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1217    0.6513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3246    0.6513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2844   -2.1953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0728   -1.9376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6451    0.2589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2466   -0.4314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5799   -1.2384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5799   -0.4090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9573   -3.4456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3484   -2.7497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2394    0.8037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2092    0.6763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5892    1.2963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9692    0.6763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4285   -0.7998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6304   -0.7844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8436   -4.0130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5748   -0.8353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9596   -0.2106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3349   -0.8258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6064   -3.8978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4047   -3.8948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8679   -1.2091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4608   -1.8958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8452    0.5181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4384    1.0504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0629   -3.4994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6397    2.0899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7642    2.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7168    1.2618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1147    2.7080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5214    2.1756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1343    1.6749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7276    2.2072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8385    2.7836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5308    2.8446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0096    3.5791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2751    4.0579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2180    4.4034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3425    4.4508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2951    3.5753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4617   -3.9893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0003   -2.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2033   -2.3895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3317   -3.8361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1287   -3.8392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -2.8179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -3.6639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -3.8941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4918   -1.8617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742   -1.2394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518   -1.8570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 25  1  1  1  0  0  0
  1 30  1  0  0  0  0
  2 30  2  0  0  0  0
  3 30  1  0  0  0  0
  3 33  1  0  0  0  0
  3 82  1  0  0  0  0
  4 34  1  0  0  0  0
  4 35  1  0  0  0  0
  4 36  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  1  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 37  1  6  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 38  1  1  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 39  1  6  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 40  1  6  0  0  0
 10 13  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 21  1  1  0  0  0
 12 14  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 20  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 24  1  0  0  0  0
 16 26  1  6  0  0  0
 16 51  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 18 20  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 22 25  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 23 25  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 24 27  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 26 70  1  0  0  0  0
 27 28  1  0  0  0  0
 27 71  1  0  0  0  0
 27 72  1  0  0  0  0
 28 29  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 75  1  0  0  0  0
 31 76  1  0  0  0  0
 31 77  1  0  0  0  0
 31 78  1  0  0  0  0
 32 79  1  0  0  0  0
 32 80  1  0  0  0  0
 32 81  1  0  0  0  0
 33 34  1  0  0  0  0
 33 83  1  0  0  0  0
 33 84  1  0  0  0  0
 34 85  1  0  0  0  0
 34 86  1  0  0  0  0
 35 87  1  0  0  0  0
 35 88  1  0  0  0  0
 35 89  1  0  0  0  0
 36 90  1  0  0  0  0
 36 91  1  0  0  0  0
 36 92  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
115234

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
791

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAHgAQAAAADxThgAYCCAPABACIAiBCGAAAAAAgAAAACIAIAAkAQAIAAQAYAAAE1gAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-(dimethylamino)ethyl]carbamate

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(dimethylamino)ethyl]carbamic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-(dimethylamino)ethyl]carbamate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-(dimethylamino)ethyl]carbamate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(dimethylamino)ethyl]carbamic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C32H56N2O2/c1-22(2)9-8-10-23(3)27-13-14-28-26-12-11-24-21-25(36-30(35)33-19-20-34(6)7)15-17-31(24,4)29(26)16-18-32(27,28)5/h11,22-23,25-29H,8-10,12-21H2,1-7H3,(H,33,35)/t23-,25+,26+,27-,28+,29+,31+,32-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HIHOWBSBBDRPDW-PTHRTHQKSA-N

> <PUBCHEM_XLOGP3_AA>
9

> <PUBCHEM_EXACT_MASS>
500.434

> <PUBCHEM_MOLECULAR_FORMULA>
C32H56N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
500.812

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)NCCN(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)NCCN(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
41.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
500.434

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
25  1  5
11  21  5
16  26  6
5  17  5
6  37  6
7  38  5
8  39  6
9  40  6

$$$$
9981611
  -OEChem-03091715332D

 83 86  0     1  0  0  0  0  0999 V2000
    5.4641   -3.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.6531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6038   -2.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572   -0.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8572   -1.6074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9911   -2.1074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1251   -1.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8034   -0.3027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9911   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2151   -2.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8034   -1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3870   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0072   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1140    0.6478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8572    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2071   -3.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2883   -1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1092   -3.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2228   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2717   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3404   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0925    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3320   -3.1631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4462    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4032    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3817    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6924    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -3.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6709    3.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0245    3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -3.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9471   -2.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7305   -2.5267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8612   -1.1824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6431   -0.1708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3897    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5926    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5523   -2.4791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3408   -2.2214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9131   -0.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5145   -0.7151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8479   -1.5222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8479   -0.6927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2252   -3.7293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6163   -3.0334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3067    1.2371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4772    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572    1.0126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2372    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6965   -1.0835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8984   -1.0682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1116   -4.2967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8428   -1.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2276   -0.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6028   -1.1095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8744   -4.1816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6726   -4.1785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1358   -1.4929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7287   -2.1795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1131    0.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7064    0.7667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7969   -2.8500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9077    1.8062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0321    1.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9847    0.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3826    2.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7894    1.8919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4023    1.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9955    1.9234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8850    3.5506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7987    2.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2776    3.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4860    4.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6105    4.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5631    3.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5430    3.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2683   -2.6763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4712   -2.6733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -3.1083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -3.9543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -4.1845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 24  1  1  1  0  0  0
  1 29  1  0  0  0  0
  2 29  1  0  0  0  0
  2 32  1  0  0  0  0
  3 29  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  1  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 34  1  6  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 35  1  1  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 36  1  6  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 37  1  6  0  0  0
  9 12  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 20  1  1  0  0  0
 11 13  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 19  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 23  1  0  0  0  0
 15 25  1  6  0  0  0
 15 48  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 17 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 24  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 24  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 23 26  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 64  1  0  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 27  1  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 27 28  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 72  1  0  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
 30 78  1  0  0  0  0
 31 75  1  0  0  0  0
 31 76  1  0  0  0  0
 31 77  1  0  0  0  0
 32 33  1  0  0  0  0
 32 79  1  0  0  0  0
 32 80  1  0  0  0  0
 33 81  1  0  0  0  0
 33 82  1  0  0  0  0
 33 83  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9981611

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
726

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiBCCAAAAAAgAAAACAAAAAgQAAIAAQAgAAAEwAAMAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ethyl carbonate

> <PUBCHEM_IUPAC_CAS_NAME>
carbonic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ethyl ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ethyl carbonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ethyl carbonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
carbonic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H50O3/c1-7-32-28(31)33-23-15-17-29(5)22(19-23)11-12-24-26-14-13-25(21(4)10-8-9-20(2)3)30(26,6)18-16-27(24)29/h11,20-21,23-27H,7-10,12-19H2,1-6H3/t21-,23+,24+,25-,26+,27+,29+,30-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VARVSEQINPNKDM-NXUCFJMCSA-N

> <PUBCHEM_XLOGP3_AA>
9.9

> <PUBCHEM_EXACT_MASS>
458.376

> <PUBCHEM_MOLECULAR_FORMULA>
C30H50O3

> <PUBCHEM_MOLECULAR_WEIGHT>
458.727

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
35.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
458.376

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
24  1  5
10  20  5
15  25  6
4  16  5
5  34  6
6  35  5
7  36  6
8  37  6

$$$$
6479222
  -OEChem-03091715332D

125128  0     1  0  0  0  0  0999 V2000
    8.6099   -1.1277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7497    0.3756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0030    1.9246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0030    0.9246    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1370    0.4246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2709    0.9246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9492    2.2294    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
6479222

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1140

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
21

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiDSCAAAAAAgAAAICAEAAAgAABIAAQACAAAEwAAIAAOIwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

> <PUBCHEM_IUPAC_CAS_NAME>
(5Z,8Z,11Z,14Z)-eicosa-5,8,11,14-tetraenoic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5Z,8Z,11Z,14Z)-eicosa-5,8,11,14-tetraenoic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C47H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-45(48)49-40-32-34-46(5)39(36-40)28-29-41-43-31-30-42(38(4)26-24-25-37(2)3)47(43,6)35-33-44(41)46/h11-12,14-15,17-18,20-21,28,37-38,40-44H,7-10,13,16,19,22-27,29-36H2,1-6H3/b12-11-,15-14-,18-17-,21-20-/t38-,40+,41+,42-,43+,44+,46+,47-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IMXSFYNMSOULQS-BEDFLICRSA-N

> <PUBCHEM_XLOGP3_AA>
15.6

> <PUBCHEM_EXACT_MASS>
672.585

> <PUBCHEM_MOLECULAR_FORMULA>
C47H76O2

> <PUBCHEM_MOLECULAR_WEIGHT>
673.123

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
672.585

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
49

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  5
14  24  6
3  15  5
4  50  6
5  51  5
6  52  6
7  53  6
9  19  5

$$$$
6436898
  -OEChem-03091715332D

 90 94  0     1  0  0  0  0  0999 V2000
    7.2000   -2.9410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3397   -1.4377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5931    0.1113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5931   -0.8887    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7270   -1.3887    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8610   -0.8887    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5393    0.4160    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7270    0.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9510   -1.3956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5393   -1.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8610    0.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1229   -0.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7431   -2.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8499    1.3666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5931    1.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9430   -2.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0242   -0.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8450   -2.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9587   -0.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0076   -2.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0763   -1.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8284    1.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0679   -2.4444    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1821    2.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1391    2.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1176    2.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4283    3.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3359   -2.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4068    3.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7604    4.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4679   -2.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6038   -2.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359   -2.9277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -2.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.9277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038   -2.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -4.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6830   -1.7339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4664   -1.8080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5971   -0.4637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3790    0.5479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1256    1.0862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3285    1.0862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2882   -1.7603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0767   -1.5027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6489    0.6939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2504    0.0036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5838   -0.8034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5838    0.0260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9611   -3.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3522   -2.3147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0425    1.9559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2131    1.1113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5931    1.7313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9731    1.1113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4324   -0.3648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6342   -0.3494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8474   -3.5780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5787   -0.4004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9635    0.2244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3387   -0.3908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6102   -3.4628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4085   -3.4598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8717   -0.7741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4646   -1.4608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8490    0.9531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4423    1.4854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0667   -3.0644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6436    2.5249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7680    2.5723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7206    1.6968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1185    3.1430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5253    2.6106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1382    2.1098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7314    2.6422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8216    3.5522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5346    3.2796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0135    4.0141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2789    4.4929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2219    4.8384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3464    4.8858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2990    4.0103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4655   -3.5544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6062   -1.8110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742   -1.8044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678   -4.2397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681   -2.6089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8617   -5.0443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -4.2289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 23  1  1  1  0  0  0
  1 28  1  0  0  0  0
  2 28  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 39  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 40  1  1  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 41  1  6  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 42  1  6  0  0  0
  8 11  1  0  0  0  0
  8 43  1  0  0  0  0
  8 44  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  1  0  0  0
 10 12  1  0  0  0  0
 10 45  1  0  0  0  0
 10 46  1  0  0  0  0
 11 47  1  0  0  0  0
 11 48  1  0  0  0  0
 12 49  1  0  0  0  0
 12 50  1  0  0  0  0
 13 18  1  0  0  0  0
 13 51  1  0  0  0  0
 13 52  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  6  0  0  0
 14 53  1  0  0  0  0
 15 54  1  0  0  0  0
 15 55  1  0  0  0  0
 15 56  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 57  1  0  0  0  0
 17 58  1  0  0  0  0
 18 59  1  0  0  0  0
 19 60  1  0  0  0  0
 19 61  1  0  0  0  0
 19 62  1  0  0  0  0
 20 23  1  0  0  0  0
 20 63  1  0  0  0  0
 20 64  1  0  0  0  0
 21 23  1  0  0  0  0
 21 65  1  0  0  0  0
 21 66  1  0  0  0  0
 22 25  1  0  0  0  0
 22 67  1  0  0  0  0
 22 68  1  0  0  0  0
 23 69  1  0  0  0  0
 24 70  1  0  0  0  0
 24 71  1  0  0  0  0
 24 72  1  0  0  0  0
 25 26  1  0  0  0  0
 25 73  1  0  0  0  0
 25 74  1  0  0  0  0
 26 27  1  0  0  0  0
 26 75  1  0  0  0  0
 26 76  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 77  1  0  0  0  0
 28 31  1  0  0  0  0
 29 78  1  0  0  0  0
 29 79  1  0  0  0  0
 29 80  1  0  0  0  0
 30 81  1  0  0  0  0
 30 82  1  0  0  0  0
 30 83  1  0  0  0  0
 31 32  2  0  0  0  0
 31 84  1  0  0  0  0
 32 33  1  0  0  0  0
 32 85  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 86  1  0  0  0  0
 35 37  2  0  0  0  0
 35 87  1  0  0  0  0
 36 38  2  0  0  0  0
 36 88  1  0  0  0  0
 37 38  1  0  0  0  0
 37 89  1  0  0  0  0
 38 90  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6436898

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
878

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMEAAAAAAGCBAAAAGgAAAAAADxSgmAIyCIAABACIAiDSCAACAAAgAAAIiAAAAMgIJCKAMRCCMAAkwAAIqYeAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-phenylprop-2-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-phenyl-2-propenoic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-phenylprop-2-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-phenylprop-2-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-phenylacrylic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C36H52O2/c1-25(2)10-9-11-26(3)31-17-18-32-30-16-15-28-24-29(38-34(37)19-14-27-12-7-6-8-13-27)20-22-35(28,4)33(30)21-23-36(31,32)5/h6-8,12-15,19,25-26,29-33H,9-11,16-18,20-24H2,1-5H3/b19-14+/t26-,29+,30+,31-,32+,33+,35+,36-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FESYLMLHRKCTFF-MFLJIVHPSA-N

> <PUBCHEM_XLOGP3_AA>
11.2

> <PUBCHEM_EXACT_MASS>
516.397

> <PUBCHEM_MOLECULAR_FORMULA>
C36H52O2

> <PUBCHEM_MOLECULAR_WEIGHT>
516.81

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C=CC5=CC=CC=C5)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)/C=C/C5=CC=CC=C5)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
516.397

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  5
14  24  6
3  15  5
33  34  8
33  35  8
34  36  8
35  37  8
36  38  8
37  38  8
4  39  6
5  40  5
6  41  6
7  42  6
9  19  5

$$$$
102403
  -OEChem-03091715332D

 80 83  0     1  0  0  0  0  0999 V2000
    2.8641   -2.9990    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7282   -3.5023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3608   -3.8631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3674   -2.1349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1213   -0.4500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1213   -1.4500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2552   -1.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3892   -1.4500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0675   -0.1452    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2552    0.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4792   -1.9568    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0675   -1.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3892   -0.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6511   -0.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2713   -2.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3781    0.8053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1213    0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4712   -2.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5524   -1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3733   -3.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4869   -0.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5358   -3.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6045   -1.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3567    1.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -3.0056    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7103    1.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6673    1.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6458    2.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.9350    3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7413    0.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1213    1.1700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3772    0.3918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9705    0.9242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5949   -3.6256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1718    1.9636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2962    2.0110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2488    1.1355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6468    2.5817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0535    2.0494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6664    1.5486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2596    2.0809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3705    2.6573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -1.9599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.1836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -3.0314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0628    2.7183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7501    4.2771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8746    4.3245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8272    3.4490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5417    3.4528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8071    3.9316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1 30  1  0  0  0  0
 25  2  1  1  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  1  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 33  1  6  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 34  1  1  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 35  1  6  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 36  1  6  0  0  0
 10 13  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 21  1  1  0  0  0
 12 14  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 20  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 24  1  0  0  0  0
 16 26  1  6  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 20  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 25  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 23 25  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 24 27  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 63  1  0  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
 27 28  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 28 29  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 71  1  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
 31 75  1  0  0  0  0
 31 79  1  0  0  0  0
 31 80  1  0  0  0  0
 32 76  1  0  0  0  0
 32 77  1  0  0  0  0
 32 78  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
102403

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
809

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MABAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgQAAAAADxSggAKCAAAAAAKAAiBCAHAAAAAgAAAACAAAAAgAAAIAAQAAAAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] methanesulfonate

> <PUBCHEM_IUPAC_CAS_NAME>
methanesulfonic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] methanesulfonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] methanesulfonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
methanesulfonic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H48O3S/c1-19(2)8-7-9-20(3)24-12-13-25-23-11-10-21-18-22(31-32(6,29)30)14-16-27(21,4)26(23)15-17-28(24,25)5/h10,19-20,22-26H,7-9,11-18H2,1-6H3/t20-,22+,23+,24-,25+,26+,27+,28-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YTROJFDFIWPAAS-PXBBAZSNSA-N

> <PUBCHEM_XLOGP3_AA>
8.6

> <PUBCHEM_EXACT_MASS>
464.332

> <PUBCHEM_MOLECULAR_FORMULA>
C28H48O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
464.749

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OS(=O)(=O)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)C)C)C

> <PUBCHEM_CACTVS_TPSA>
51.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
464.332

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  21  5
16  26  6
25  2  5
5  17  5
6  33  6
7  34  5
8  35  6
9  36  6

$$$$
16061336
  -OEChem-03091715332D

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   18.4601   -2.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1243   -3.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2602   -3.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3922   -3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5281   -3.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6602   -3.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7961   -3.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0641   -3.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1961   -3.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3320   -3.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -3.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -3.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8034   -2.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   23.7175   -1.1824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   24.2460    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 49132  1  0  0  0  0
 49133  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16061336

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
965

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
25

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiDSCAAAAAAgAAAACAEAAAgAABIAAQACAAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] icosanoate

> <PUBCHEM_IUPAC_CAS_NAME>
eicosanoic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] icosanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] icosanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
arachidic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C47H84O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-45(48)49-40-32-34-46(5)39(36-40)28-29-41-43-31-30-42(38(4)26-24-25-37(2)3)47(43,6)35-33-44(41)46/h28,37-38,40-44H,7-27,29-36H2,1-6H3/t38-,40+,41+,42-,43+,44+,46+,47-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SUOVMGLZSOAHJY-JREUTYQLSA-N

> <PUBCHEM_XLOGP3_AA>
18.6

> <PUBCHEM_EXACT_MASS>
680.647

> <PUBCHEM_MOLECULAR_FORMULA>
C47H84O2

> <PUBCHEM_MOLECULAR_WEIGHT>
681.187

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
680.647

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
49

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  5
14  24  6
3  15  5
4  50  6
5  51  5
6  52  6
7  53  6
9  19  5

$$$$
53480449
  -OEChem-03091715332D

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    8.5426    0.8886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8561    6.0120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2010    8.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -4.6599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
 32  1  1  1  0  0  0
  2 32  1  0  0  0  0
  2 38  1  0  0  0  0
 34  3  1  6  0  0  0
  3 91  1  0  0  0  0
 35  4  1  1  0  0  0
  4 92  1  0  0  0  0
 39  5  1  6  0  0  0
  5 93  1  0  0  0  0
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  6 94  1  0  0  0  0
  7 40  2  0  0  0  0
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  8 20  1  1  0  0  0
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  9 41  1  6  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 10 42  1  1  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 43  1  6  0  0  0
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 12 19  1  0  0  0  0
 12 44  1  6  0  0  0
 13 16  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  1  0  0  0
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 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
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 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
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 23 61  1  0  0  0  0
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 25 28  1  0  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 26 28  1  0  0  0  0
 26 67  1  0  0  0  0
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 27 30  1  0  0  0  0
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 29 72  1  0  0  0  0
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 31 78  1  0  0  0  0
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 37 85  1  0  0  0  0
 37 86  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  1  0  0  0
 38 89  1  0  0  0  0
 39 90  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53480449

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
949

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OAAAAAAAAAAAAAAAAAAAAYAAAAA0YIEAAAAAAGCAAAAAGgAACAAADxSwgAMCCAAABgCIAiDSCAIAAAAgAAAACAFAAAgREBYAAQQiQAAF4AAPAAPK7PxPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3S,4S,5R,6R)-6-[[(8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3S,4S,5R,6R)-6-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-2-oxanecarboxylic acid

> <PUBCHEM_IUPAC_NAME>
(2S,3S,4S,5R,6R)-6-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3S,4S,5R,6R)-6-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3S,4S,5R,6R)-6-[[(8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C33H54O7/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(13-15-32(20,4)25(22)14-16-33(23,24)5)39-31-28(36)26(34)27(35)29(40-31)30(37)38/h9,18-19,21-29,31,34-36H,6-8,10-17H2,1-5H3,(H,37,38)/t19-,21?,22+,23-,24+,25+,26+,27+,28-,29+,31-,32+,33-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IJLBJBCDNYOWPJ-BBPBCBHPSA-N

> <PUBCHEM_XLOGP3_AA>
7.2

> <PUBCHEM_EXACT_MASS>
562.387

> <PUBCHEM_MOLECULAR_FORMULA>
C33H54O7

> <PUBCHEM_MOLECULAR_WEIGHT>
562.788

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCC(C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C)C

> <PUBCHEM_CACTVS_TPSA>
116

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
562.387

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
12

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
32  1  5
10  42  5
11  43  6
12  44  6
14  24  5
19  29  6
28  71  3
34  3  6
38  40  5
35  4  5
39  5  6
8  20  5
9  41  6

$$$$
127365
  -OEChem-03091715332D

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    4.6000   -3.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1131    0.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7064    0.7667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5984   -2.7339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9077    1.8062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0321    1.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9847    0.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3826    2.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7894    1.8919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4023    1.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9955    1.9234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0003   -2.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2033   -2.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8850    3.5506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3317   -4.1265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1287   -4.1296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7987    2.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2776    3.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5430    3.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4860    4.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6105    4.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5631    3.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -3.1083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -3.9543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -4.1845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 27  1  0  0  0  0
  2 29  1  0  0  0  0
  2 32  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 33  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 34  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 35  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 36  1  0  0  0  0
  8 11  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 18  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  0  0  0  0
 14 47  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 23  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 23  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 22 25  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 25 26  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 26 28  1  0  0  0  0
 26 69  1  0  0  0  0
 26 70  1  0  0  0  0
 27 29  1  0  0  0  0
 27 71  1  0  0  0  0
 27 72  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 73  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 30 76  1  0  0  0  0
 30 77  1  0  0  0  0
 30 78  1  0  0  0  0
 31 79  1  0  0  0  0
 31 80  1  0  0  0  0
 31 81  1  0  0  0  0
 32 82  1  0  0  0  0
 32 83  1  0  0  0  0
 32 84  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
127365

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
653

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICAAAABACAAiBCAAAAAAAgAAAACAAAAAgBAAIAAQACAAAEwAAKAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
17-(1,5-dimethylhexyl)-3-(2-methoxyethoxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

> <PUBCHEM_IUPAC_CAS_NAME>
3-(2-methoxyethoxy)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

> <PUBCHEM_IUPAC_NAME>
3-(2-methoxyethoxy)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(2-methoxyethoxy)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
17-(1,5-dimethylhexyl)-3-(2-methoxyethoxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H52O2/c1-21(2)8-7-9-22(3)26-12-13-27-25-11-10-23-20-24(32-19-18-31-6)14-16-29(23,4)28(25)15-17-30(26,27)5/h10,21-22,24-28H,7-9,11-20H2,1-6H3

> <PUBCHEM_IUPAC_INCHIKEY>
PIUHQZRZWFGGJL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
8.9

> <PUBCHEM_EXACT_MASS>
444.397

> <PUBCHEM_MOLECULAR_FORMULA>
C30H52O2

> <PUBCHEM_MOLECULAR_WEIGHT>
444.744

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OCCOC)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OCCOC)C)C

> <PUBCHEM_CACTVS_TPSA>
18.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
444.397

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
8

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  47  3
23  63  3
3  15  3
4  33  3
5  34  3
6  35  3
7  36  3
9  19  3

$$$$
71309564
  -OEChem-03091715332D

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    7.9288   -0.3384    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -1.3384    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -1.8384    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -1.3384    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750   -0.0336    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628    0.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -1.8452    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -1.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -0.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -0.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -2.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    0.9169    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    0.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -2.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1808   -3.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -0.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -3.4365    0.0000 C   1  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -1.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    1.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -2.8940    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5179    1.6612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    2.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    2.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    3.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7425    3.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0962    3.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -2.1836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -2.2577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -0.9134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7148    0.0982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    0.6366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    0.6366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -2.2100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -1.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    0.2442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -0.4460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -1.2531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.4236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -3.4603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -2.7644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783    1.5062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    0.6616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.2816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    0.6616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -0.8145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -0.7991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -4.0276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -0.8500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993   -0.2253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -0.8405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0354   -3.9747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6554   -3.9723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -1.2238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -1.9105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848    0.5034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    1.0358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -3.5140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    2.0752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    2.1226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    1.2471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    2.6933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    2.1610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4739    1.6602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0672    2.1925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1781    2.7689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8704    2.8299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3492    3.5644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6147    4.0433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5577    4.3887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6821    4.4361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6347    3.5606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 22  1  1  1  0  0  0
  1 65  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  1  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 29  1  6  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 30  1  1  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 31  1  6  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 32  1  6  0  0  0
  7 10  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  1  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 17  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 21  1  0  0  0  0
 13 23  1  6  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 22  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 22  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 24  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 25  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 25 26  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 68  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
M  ISO  1  19  13
M  END
> <PUBCHEM_COMPOUND_CID>
71309564

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
591

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1/i17+1

> <PUBCHEM_IUPAC_INCHIKEY>
HVYWMOMLDIMFJA-CHMPPTJKSA-N

> <PUBCHEM_XLOGP3>
8.7

> <PUBCHEM_EXACT_MASS>
387.358

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O

> <PUBCHEM_MOLECULAR_WEIGHT>
387.656

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H]([13CH2]4)O)C)C

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
387.358

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
1

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
22  1  5
13  23  6
2  14  5
3  29  6
4  30  5
5  31  6
6  32  6
8  18  5

$$$$
2723613
  -OEChem-03091715332D

 86 90  0     1  0  0  0  0  0999 V2000
    5.4679   -2.9377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6077   -1.4344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8610    0.1146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8610   -0.8854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9950   -1.3854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1290   -0.8854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8072    0.4194    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9950    0.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2190   -1.3922    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8072   -1.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1290    0.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3908   -0.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0110   -2.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1179    1.3699    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8610    1.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2109   -2.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2921   -0.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1130   -2.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2267   -0.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2755   -2.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3442   -1.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0964    1.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3359   -2.4410    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4501    2.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4071    2.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3856    2.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6962    3.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6038   -2.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6747    3.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0284    4.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359   -2.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -2.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038   -2.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -4.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9510   -1.7306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7344   -1.8047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8651   -0.4604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6469    0.5512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3935    1.0896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5965    1.0896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5562   -1.7570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3446   -1.4993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9169    0.6972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5184    0.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8517   -0.8001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8517    0.0294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2291   -3.0073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6202   -2.3114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3105    1.9592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4810    1.1146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8610    1.7346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2410    1.1146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7003   -0.3615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9022   -0.3461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1154   -3.5746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8466   -0.3970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2314    0.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6067   -0.3875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8782   -3.4595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6765   -3.4564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1397   -0.7708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7326   -1.4574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1170    0.9564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7102    1.4888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3347   -3.0610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9115    2.5282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0360    2.5757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9886    1.7001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3865    3.1463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7932    2.6140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4061    2.1132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9994    2.6455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0896    3.5555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4899    4.8417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6143    4.8891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8026    3.2829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2814    4.0174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5469    4.4963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5669    4.0136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742   -1.8077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678   -4.2431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681   -2.6123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8617   -5.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -4.2323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 23  1  1  1  0  0  0
  1 28  1  0  0  0  0
  2 28  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 37  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 38  1  1  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 39  1  6  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 40  1  6  0  0  0
  8 11  1  0  0  0  0
  8 41  1  0  0  0  0
  8 42  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  1  0  0  0
 10 12  1  0  0  0  0
 10 43  1  0  0  0  0
 10 44  1  0  0  0  0
 11 45  1  0  0  0  0
 11 46  1  0  0  0  0
 12 47  1  0  0  0  0
 12 48  1  0  0  0  0
 13 18  1  0  0  0  0
 13 49  1  0  0  0  0
 13 50  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  6  0  0  0
 14 51  1  0  0  0  0
 15 52  1  0  0  0  0
 15 53  1  0  0  0  0
 15 54  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 55  1  0  0  0  0
 17 56  1  0  0  0  0
 18 57  1  0  0  0  0
 19 58  1  0  0  0  0
 19 59  1  0  0  0  0
 19 60  1  0  0  0  0
 20 23  1  0  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 21 23  1  0  0  0  0
 21 63  1  0  0  0  0
 21 64  1  0  0  0  0
 22 25  1  0  0  0  0
 22 65  1  0  0  0  0
 22 66  1  0  0  0  0
 23 67  1  0  0  0  0
 24 68  1  0  0  0  0
 24 69  1  0  0  0  0
 24 70  1  0  0  0  0
 25 26  1  0  0  0  0
 25 71  1  0  0  0  0
 25 72  1  0  0  0  0
 26 27  1  0  0  0  0
 26 73  1  0  0  0  0
 26 74  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 75  1  0  0  0  0
 28 31  1  0  0  0  0
 29 78  1  0  0  0  0
 29 79  1  0  0  0  0
 29 80  1  0  0  0  0
 30 76  1  0  0  0  0
 30 77  1  0  0  0  0
 30 81  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 82  1  0  0  0  0
 33 35  2  0  0  0  0
 33 83  1  0  0  0  0
 34 36  2  0  0  0  0
 34 84  1  0  0  0  0
 35 36  1  0  0  0  0
 35 85  1  0  0  0  0
 36 86  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2723613

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
806

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMEAAAAAAGCBAAAAGgAAAAAADxSgmAIyCIAABACIAiDSCAACAAAkAAAIiAEACMgIJjKANRiCMQAkwAEIqYeIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
benzoic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
benzoic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C34H50O2/c1-23(2)10-9-11-24(3)29-16-17-30-28-15-14-26-22-27(36-32(35)25-12-7-6-8-13-25)18-20-33(26,4)31(28)19-21-34(29,30)5/h6-8,12-14,23-24,27-31H,9-11,15-22H2,1-5H3/t24-,27+,28+,29-,30+,31+,33+,34-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UVZUFUGNHDDLRQ-LLHZKFLPSA-N

> <PUBCHEM_XLOGP3_AA>
10.8

> <PUBCHEM_EXACT_MASS>
490.381

> <PUBCHEM_MOLECULAR_FORMULA>
C34H50O2

> <PUBCHEM_MOLECULAR_WEIGHT>
490.772

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C5=CC=CC=C5)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C5=CC=CC=C5)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
490.381

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  5
14  24  6
3  15  5
31  32  8
31  33  8
32  34  8
33  35  8
34  36  8
35  36  8
4  37  6
5  38  5
6  39  6
7  40  6
9  19  5

$$$$
168038
  -OEChem-03091715332D

 75 78  0     1  0  0  0  0  0999 V2000
   10.8321    0.1097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -3.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -0.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -1.6074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -2.1074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -1.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750   -0.3027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.1968   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9793    1.8062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0564    0.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    2.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    1.8919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4387    0.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4739    1.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0672    1.9234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1781    2.4998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8704    2.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3492    3.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6147    3.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6821    4.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 65  1  0  0  0  0
 23  2  1  1  0  0  0
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  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 30  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 31  1  1  0  0  0
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  9 19  1  1  0  0  0
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 13 18  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 21  1  0  0  0  0
 14 24  1  6  0  0  0
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 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 22  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
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 20 23  1  0  0  0  0
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 22 23  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
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 24 61  1  0  0  0  0
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 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 26 27  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
168038

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
624

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,8S,9S,10R,13S,14S,17R)-17-[(1S,2S)-2-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
(3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S,3S)-6-methyl-3-oxidanyl-heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,8S,9S,10R,13S,14S,17R)-17-[(1S,2S)-2-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O2/c1-17(2)6-11-25(29)18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-25,28-29H,6,8-16H2,1-5H3/t18-,20-,21-,22+,23-,24-,25-,26-,27+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RZPAXNJLEKLXNO-QUOSNDFLSA-N

> <PUBCHEM_XLOGP3_AA>
7

> <PUBCHEM_EXACT_MASS>
402.35

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O2

> <PUBCHEM_MOLECULAR_WEIGHT>
402.663

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCC(C(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)[C@H](CCC(C)C)O

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
402.35

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
21  1  6
14  24  6
23  2  5
3  15  5
4  30  6
5  31  5
6  32  6
7  33  6
9  19  5

$$$$
3037298
  -OEChem-03091715332D

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   20.2604   -0.4717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0423    0.5399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7888    1.0782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9918    1.0782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9515   -1.7684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7399   -1.5107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3122    0.6859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9137   -0.0044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2470   -0.8115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2470    0.0180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6244   -3.0186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0155   -2.3228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9065    1.2306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8763    1.1032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2563    1.7232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6363    1.1032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0957   -0.3729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2975   -0.3575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5107   -3.5860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2420   -0.4084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6268    0.2164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0020   -0.3988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2735   -3.4709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0718   -3.4678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5350   -0.7822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1279   -1.4688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5123    0.9451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1055    1.4774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1961   -2.1393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3068    2.5169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4313    2.5643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3839    1.6888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7818    3.1349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1886    2.6026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8015    2.1018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3947    2.6341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5056    3.2105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7309   -3.4158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5279   -3.4189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4064   -1.9492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4714   -1.9456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0228   -4.2183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6228   -5.0332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7261   -0.2271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2865   -1.0651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9031   -5.0362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4524   -2.6532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4996   -4.2576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 23  1  1  1  0  0  0
  1 28  1  0  0  0  0
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  6  9  1  0  0  0  0
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 20 23  1  0  0  0  0
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 21 23  1  0  0  0  0
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 22 25  1  0  0  0  0
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 25 26  1  0  0  0  0
 25 90  1  0  0  0  0
 25 91  1  0  0  0  0
 26 27  1  0  0  0  0
 26 92  1  0  0  0  0
 26 93  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 94  1  0  0  0  0
 28 29  1  0  0  0  0
 29 32  1  0  0  0  0
 29 95  1  0  0  0  0
 29 96  1  0  0  0  0
 30100  1  0  0  0  0
 30101  1  0  0  0  0
 30102  1  0  0  0  0
 31 97  1  0  0  0  0
 31 98  1  0  0  0  0
 31 99  1  0  0  0  0
 32 33  1  0  0  0  0
 32103  1  0  0  0  0
 32104  1  0  0  0  0
 33 34  1  0  0  0  0
 33105  1  0  0  0  0
 33106  1  0  0  0  0
 34 35  1  0  0  0  0
 34107  1  0  0  0  0
 34108  1  0  0  0  0
 35 36  1  0  0  0  0
 35109  1  0  0  0  0
 35110  1  0  0  0  0
 36 37  1  0  0  0  0
 36111  1  0  0  0  0
 36112  1  0  0  0  0
 37 38  1  0  0  0  0
 37113  1  0  0  0  0
 37114  1  0  0  0  0
 38 39  1  0  0  0  0
 38115  1  0  0  0  0
 38116  1  0  0  0  0
 39 40  1  0  0  0  0
 39117  1  0  0  0  0
 39118  1  0  0  0  0
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 41 47  1  0  0  0  0
 42 46  2  0  0  0  0
 42119  1  0  0  0  0
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 44 46  1  0  0  0  0
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 47 50  2  0  0  0  0
 47121  1  0  0  0  0
 48 50  1  0  0  0  0
 48 53  2  0  0  0  0
 49 52  1  0  0  0  0
 49 54  1  0  0  0  0
 50122  1  0  0  0  0
 51 52  2  0  0  0  0
 51123  1  0  0  0  0
 52124  1  0  0  0  0
 53 55  1  0  0  0  0
 53125  1  0  0  0  0
 54 55  2  0  0  0  0
 54126  1  0  0  0  0
 55127  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3037298

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1300

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
17

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMGDAAAAAGDBVAAAGgAAAAAADxSgmAIyCMAABACIAiDSCAACAAAgAAAIiAEAAIgIIDKAERCCIAAkwAAIiAeIyPCPwAACAAAQAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 10-pyren-1-yldecanoate

> <PUBCHEM_IUPAC_CAS_NAME>
10-(1-pyrenyl)decanoic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 10-pyren-1-yldecanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 10-pyren-1-yldecanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
10-pyren-1-ylcapric acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C53H72O2/c1-36(2)15-13-16-37(3)46-29-30-47-45-28-26-42-35-43(31-33-52(42,4)48(45)32-34-53(46,47)5)55-49(54)20-12-10-8-6-7-9-11-17-38-21-22-41-24-23-39-18-14-19-40-25-27-44(38)51(41)50(39)40/h14,18-19,21-27,36-37,43,45-48H,6-13,15-17,20,28-35H2,1-5H3/t37-,43+,45+,46-,47+,48+,52+,53-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RCHIMCSRNFTLIO-OBPRZZAPSA-N

> <PUBCHEM_XLOGP3_AA>
17.7

> <PUBCHEM_EXACT_MASS>
740.553

> <PUBCHEM_MOLECULAR_FORMULA>
C53H72O2

> <PUBCHEM_MOLECULAR_WEIGHT>
741.157

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CCCCCCCCCC5=C6C=CC7=CC=CC8=C7C6=C(C=C8)C=C5)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)CCCCCCCCCC5=C6C=CC7=CC=CC8=C7C6=C(C=C8)C=C5)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
740.553

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
55

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  5
14  24  6
3  15  5
4  56  6
40  41  8
40  42  8
41  43  8
41  47  8
42  46  8
43  44  8
43  45  8
44  46  8
44  51  8
45  48  8
45  49  8
47  50  8
48  50  8
48  53  8
49  52  8
49  54  8
5  57  5
51  52  8
53  55  8
54  55  8
6  58  6
7  59  6
9  19  5

$$$$
6175584
  -OEChem-03091715332D

129132  0     1  0  0  0  0  0999 V2000
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   17.5883   -3.3860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4601   -1.8894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7135   -0.3404    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   24.7135   -1.3404    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   23.8474   -1.8404    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   22.9814   -1.3404    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   25.6597   -0.0356    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   23.8474    0.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0714   -1.8472    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   25.6597   -1.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9814   -0.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2433   -0.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8635   -2.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9703    0.9149    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   24.7135    0.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0634   -2.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1446   -1.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9655   -3.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0791   -0.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1280   -3.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1967   -1.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9489    1.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1883   -2.8960    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   25.3025    1.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2595    2.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2380    2.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5487    3.2284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4563   -2.8894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5272    3.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8808    3.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7242   -2.8827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8563   -3.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9922   -2.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1243   -3.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2602   -2.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3922   -3.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5281   -2.8627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6602   -3.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7961   -2.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0641   -2.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3320   -2.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -2.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7791   -1.9569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   23.5183   -1.0304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2722    0.0605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2460    0.6346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   25.4087   -2.2120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1971   -1.9543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   24.0815   -3.4623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   25.3335    0.6596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   24.0935    0.6596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5528   -0.8165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   22.9678   -4.0296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6991   -0.8520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0839   -0.2273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4591   -0.8425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7307   -3.9145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5289   -3.9114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9921   -1.2258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5850   -1.9125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.9694    0.5014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.5627    1.0337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1871   -3.5160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7640    2.0732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3079   -3.8641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 33 34  1  0  0  0  0
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 35 36  1  0  0  0  0
 35101  1  0  0  0  0
 35102  1  0  0  0  0
 36 37  1  0  0  0  0
 36103  1  0  0  0  0
 36104  1  0  0  0  0
 37 38  1  0  0  0  0
 37105  1  0  0  0  0
 37106  1  0  0  0  0
 38 39  1  0  0  0  0
 38107  1  0  0  0  0
 38108  1  0  0  0  0
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 41112  1  0  0  0  0
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 42113  1  0  0  0  0
 42114  1  0  0  0  0
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 43115  1  0  0  0  0
 43116  1  0  0  0  0
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 44117  1  0  0  0  0
 44118  1  0  0  0  0
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 45119  1  0  0  0  0
 45120  1  0  0  0  0
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 46121  1  0  0  0  0
 46122  1  0  0  0  0
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 47123  1  0  0  0  0
 47124  1  0  0  0  0
 48 49  1  0  0  0  0
 48125  1  0  0  0  0
 48126  1  0  0  0  0
 49127  1  0  0  0  0
 49128  1  0  0  0  0
 49129  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6175584

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1010

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
24

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiBCCAAAAAAgAAAICAAAAAgQAAIAAQAgAAAEwAAMAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] [(E)-octadec-9-enyl] carbonate

> <PUBCHEM_IUPAC_CAS_NAME>
carbonic acid [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] [(E)-octadec-9-enyl] ester

> <PUBCHEM_IUPAC_NAME>
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] [(E)-octadec-9-enyl] carbonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] [(E)-octadec-9-enyl] carbonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
carbonic acid [17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] [(E)-octadec-9-enyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C46H80O3/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-34-48-44(47)49-39-30-32-45(5)38(35-39)26-27-40-42-29-28-41(37(4)25-23-24-36(2)3)46(42,6)33-31-43(40)45/h14-15,26,36-37,39-43H,7-13,16-25,27-35H2,1-6H3/b15-14+

> <PUBCHEM_IUPAC_INCHIKEY>
XMPIMLRYNVGZIA-CCEZHUSRSA-N

> <PUBCHEM_XLOGP3_AA>
17.4

> <PUBCHEM_EXACT_MASS>
680.611

> <PUBCHEM_MOLECULAR_FORMULA>
C46H80O3

> <PUBCHEM_MOLECULAR_WEIGHT>
681.143

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCC=CCCCCCCCCOC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCC/C=C/CCCCCCCCOC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
35.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
680.611

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
49

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
8

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
24  1  3
10  20  3
15  25  3
4  16  3
5  11  3
6  14  3
7  12  3
8  13  3

$$$$
85861
  -OEChem-03091715332D

 80 83  0     1  0  0  0  0  0999 V2000
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    2.8641   -3.6531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359   -2.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892   -0.6074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.9892   -1.6074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.1232   -2.1074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2572   -1.6074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9354   -0.3027    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.1232   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3472   -2.1143    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9354   -1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2572   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5190   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1392   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2461    0.6478    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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   12.8384    0.7667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0397    1.8062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1168    0.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9214    1.8919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5343    1.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0170    3.5506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  4  8  1  0  0  0  0
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  9 37  1  0  0  0  0
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 10 18  1  0  0  0  0
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 14 19  1  0  0  0  0
 14 45  1  0  0  0  0
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 15 23  1  0  0  0  0
 15 25  1  0  0  0  0
 15 47  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 24  1  0  0  0  0
 21 57  1  0  0  0  0
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 22 24  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 23 26  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
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 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 26 27  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 28  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 71  1  0  0  0  0
 30 73  1  0  0  0  0
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
 31 72  1  0  0  0  0
 31 74  1  0  0  0  0
 31 77  1  0  0  0  0
 32 78  1  0  0  0  0
 32 79  1  0  0  0  0
 32 80  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
85861

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
711

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiBCCAAAAAAgAAAACAAAAAgQAAIAAQAgAAAEwAAMAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] methyl carbonate

> <PUBCHEM_IUPAC_CAS_NAME>
carbonic acid [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] methyl ester

> <PUBCHEM_IUPAC_NAME>
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] methyl carbonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] methyl carbonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
carbonic acid [17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H48O3/c1-19(2)8-7-9-20(3)24-12-13-25-23-11-10-21-18-22(32-27(30)31-6)14-16-28(21,4)26(23)15-17-29(24,25)5/h10,19-20,22-26H,7-9,11-18H2,1-6H3

> <PUBCHEM_IUPAC_INCHIKEY>
WHMGDIMLSAAHJQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
9.5

> <PUBCHEM_EXACT_MASS>
444.36

> <PUBCHEM_MOLECULAR_FORMULA>
C29H48O3

> <PUBCHEM_MOLECULAR_WEIGHT>
444.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)OC)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)OC)C)C

> <PUBCHEM_CACTVS_TPSA>
35.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
444.36

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
8

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
24  1  3
10  20  3
15  25  3
4  16  3
5  11  3
6  14  3
7  12  3
8  13  3

$$$$
12309581
  -OEChem-03091715332D

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    9.7798    2.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3772    2.5400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4925    3.1156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8846    4.7402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1853    3.1713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0094    4.7943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9553    3.9192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6697    3.9021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9389    4.3865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  1  0  0  0
  1 54  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  1  0  0  0
  2  7  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 29  1  6  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 32  1  6  0  0  0
  7 11  1  0  0  0  0
  7 33  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 34  1  1  0  0  0
  9 10  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 12 41  1  6  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 20  1  1  0  0  0
 14 16  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  1  0  0  0  0
 17 49  1  6  0  0  0
 18 19  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  6  0  0  0
 21 58  1  0  0  0  0
 22 24  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 25  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 25 26  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 68  1  0  0  0  0
 27 70  1  0  0  0  0
 27 73  1  0  0  0  0
 27 74  1  0  0  0  0
 28 69  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12309581

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
611

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAGAAAAYMAAAAwYMAAAAAAAGDAAAAAGgAACAAADxSggAICAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAEAIAAAAAQAAEAAAAAAGAwPAPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24(28)27-16-19(27)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28H,6-16H2,1-5H3/t18-,19-,20+,21-,22+,23+,24-,25-,26-,27+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IBDXZWQCLMSDKQ-FDXOKOSPSA-N

> <PUBCHEM_XLOGP3_AA>
8.9

> <PUBCHEM_EXACT_MASS>
386.355

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O

> <PUBCHEM_MOLECULAR_WEIGHT>
386.664

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC(C45C3(CCC4C5)C)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@@]45[C@@]3(CC[C@@H]4C5)C)O)C

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
386.355

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
7  1  5
12  41  6
13  20  5
17  49  6
2  5  5
21  23  6
3  15  5
4  29  6
6  32  6
8  34  5

$$$$
25009493
  -OEChem-03091715332D

 82 85  0     1  0  0  0  0  0999 V2000
    4.5961   -3.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359   -2.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892   -0.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9892   -1.6074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.1232   -2.1074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2572   -1.6074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9354   -0.3027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1232   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3472   -2.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9354   -1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2572   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5190   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1392   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2461    0.6478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9892    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3391   -3.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4203   -1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2412   -3.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3549   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4724   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2246    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.1631    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.5783    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5353    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5138    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8244    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8029    3.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1566    3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -3.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0792   -2.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8626   -2.5267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9933   -1.1824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7751   -0.1708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5217    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7247    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6844   -2.4791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4728   -2.2214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0451   -0.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6466   -0.7151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9799   -1.5222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9799   -0.6927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3573   -3.7293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7484   -3.0334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6394    0.5200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6092    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892    1.0126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3692    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8285   -1.0835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0304   -1.0682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2436   -4.2967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9748   -1.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3596   -0.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7349   -1.1095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0064   -4.1816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8047   -4.1785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2679   -1.4929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608   -2.1795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2452    0.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8384    0.7667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7304   -2.7339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0397    1.8062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    1.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1168    0.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5147    2.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9214    1.8919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5343    1.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1276    1.9234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0170    3.5506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6181    4.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7425    4.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9308    2.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4096    3.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6751    3.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6951    3.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4637   -4.1265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2608   -4.1296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -2.6140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.8377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -3.6855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 28  1  0  0  0  0
  2 28  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 33  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 34  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 35  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 36  1  6  0  0  0
  8 11  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  1  0  0  0
 10 12  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 18  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  6  0  0  0
 14 47  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 23  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 23  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 22 25  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 25 26  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 26 27  1  0  0  0  0
 26 69  1  0  0  0  0
 26 70  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 71  1  0  0  0  0
 28 31  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 29 76  1  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 30 77  1  0  0  0  0
 31 32  1  0  0  0  0
 31 78  1  0  0  0  0
 31 79  1  0  0  0  0
 32 80  1  0  0  0  0
 32 81  1  0  0  0  0
 32 82  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25009493

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
708

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiDSCAAAAAAgAAAACAEAAAgAAAIAAQACAAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(10R,13R,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate

> <PUBCHEM_IUPAC_CAS_NAME>
propanoic acid [(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
propionic acid [(10R,13R,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H50O2/c1-7-28(31)32-23-15-17-29(5)22(19-23)11-12-24-26-14-13-25(21(4)10-8-9-20(2)3)30(26,6)18-16-27(24)29/h11,20-21,23-27H,7-10,12-19H2,1-6H3/t21-,23?,24?,25-,26?,27?,29+,30-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CCORPVHYPHHRKB-ACTAGFHISA-N

> <PUBCHEM_XLOGP3_AA>
9.6

> <PUBCHEM_EXACT_MASS>
442.381

> <PUBCHEM_MOLECULAR_FORMULA>
C30H50O2

> <PUBCHEM_MOLECULAR_WEIGHT>
442.728

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(=O)OC1CC[C@@]2(C3CC[C@@]4([C@H](CCC4C3CC=C2C1)[C@H](C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
442.381

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  24  6
23  63  3
3  15  5
4  33  3
5  34  3
6  35  3
7  36  6
9  19  5

$$$$
111235
  -OEChem-03091715332D

 89 93  0     1  0  0  0  0  0999 V2000
    5.4679   -2.9377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6077   -1.4344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0116   -0.9244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7436   -0.9310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8610    0.1146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8610   -0.8854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9950   -1.3854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1290   -0.8854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8072    0.4194    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9950    0.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2190   -1.3922    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8072   -1.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1290    0.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3908   -0.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0110   -2.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1179    1.3699    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8610    1.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2109   -2.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2921   -0.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1130   -2.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2267   -0.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2755   -2.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3442   -1.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0964    1.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3359   -2.4410    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4501    2.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4071    2.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3856    2.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6962    3.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6038   -2.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6747    3.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0284    4.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359   -2.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -2.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038   -2.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -4.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8757   -1.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9510   -1.7306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7344   -1.8047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8651   -0.4604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6469    0.5512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3935    1.0896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5965    1.0896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5562   -1.7570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3446   -1.4993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9169    0.6972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5184    0.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8517   -0.8001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8517    0.0294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2291   -3.0073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6202   -2.3114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3105    1.9592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4810    1.1146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8610    1.7346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2410    1.1146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7003   -0.3615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9022   -0.3461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1154   -3.5746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8466   -0.3970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2314    0.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6067   -0.3875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8782   -3.4595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6765   -3.4564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1397   -0.7708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7326   -1.4574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1170    0.9564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7102    1.4888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3347   -3.0610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9115    2.5282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0360    2.5757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9886    1.7001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3865    3.1463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7932    2.6140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4061    2.1132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9994    2.6455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0896    3.5555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8026    3.2829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2814    4.0174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5469    4.4963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4899    4.8417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6143    4.8891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5669    4.0136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678   -4.2431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681   -2.6123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8617   -5.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -4.2323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0140   -0.3044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 25  1  1  1  0  0  0
  1 30  1  0  0  0  0
  2 30  2  0  0  0  0
  3 38  1  0  0  0  0
  3 89  1  0  0  0  0
  4 38  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  1  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 40  1  6  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 41  1  1  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 42  1  6  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 43  1  6  0  0  0
 10 13  1  0  0  0  0
 10 44  1  0  0  0  0
 10 45  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 21  1  1  0  0  0
 12 14  1  0  0  0  0
 12 46  1  0  0  0  0
 12 47  1  0  0  0  0
 13 48  1  0  0  0  0
 13 49  1  0  0  0  0
 14 50  1  0  0  0  0
 14 51  1  0  0  0  0
 15 20  1  0  0  0  0
 15 52  1  0  0  0  0
 15 53  1  0  0  0  0
 16 24  1  0  0  0  0
 16 26  1  6  0  0  0
 16 54  1  0  0  0  0
 17 55  1  0  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
 18 20  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 58  1  0  0  0  0
 19 59  1  0  0  0  0
 20 60  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
 21 63  1  0  0  0  0
 22 25  1  0  0  0  0
 22 64  1  0  0  0  0
 22 65  1  0  0  0  0
 23 25  1  0  0  0  0
 23 66  1  0  0  0  0
 23 67  1  0  0  0  0
 24 27  1  0  0  0  0
 24 68  1  0  0  0  0
 24 69  1  0  0  0  0
 25 70  1  0  0  0  0
 26 71  1  0  0  0  0
 26 72  1  0  0  0  0
 26 73  1  0  0  0  0
 27 28  1  0  0  0  0
 27 74  1  0  0  0  0
 27 75  1  0  0  0  0
 28 29  1  0  0  0  0
 28 76  1  0  0  0  0
 28 77  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 78  1  0  0  0  0
 30 33  1  0  0  0  0
 31 79  1  0  0  0  0
 31 80  1  0  0  0  0
 31 81  1  0  0  0  0
 32 82  1  0  0  0  0
 32 83  1  0  0  0  0
 32 84  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 34 36  2  0  0  0  0
 34 38  1  0  0  0  0
 35 37  1  0  0  0  0
 35 85  1  0  0  0  0
 36 39  1  0  0  0  0
 36 86  1  0  0  0  0
 37 39  2  0  0  0  0
 37 87  1  0  0  0  0
 39 88  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
111235

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
937

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OAAAAAAAAAAAAAAAAAAAAYAAAAAwYMEAAAAAAGCBAAAAGgAACAAADxSgmAIyCIAABgCIAiDSCAACAAAkAAAIiAEACMgIJjKANRiCcQAkwAEIuYfLyPCPgAAAAAAQAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-oxomethyl]benzoic acid

> <PUBCHEM_IUPAC_NAME>
2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C35H50O4/c1-22(2)9-8-10-23(3)29-15-16-30-28-14-13-24-21-25(17-19-34(24,4)31(28)18-20-35(29,30)5)39-33(38)27-12-7-6-11-26(27)32(36)37/h6-7,11-13,22-23,25,28-31H,8-10,14-21H2,1-5H3,(H,36,37)/t23-,25+,28+,29-,30+,31+,34+,35-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DNRPYEJJPBQNQB-MMFRCHASSA-N

> <PUBCHEM_XLOGP3_AA>
10.3

> <PUBCHEM_EXACT_MASS>
534.371

> <PUBCHEM_MOLECULAR_FORMULA>
C35H50O4

> <PUBCHEM_MOLECULAR_WEIGHT>
534.781

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C5=CC=CC=C5C(=O)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C5=CC=CC=C5C(=O)O)C)C

> <PUBCHEM_CACTVS_TPSA>
63.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
534.371

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
25  1  5
11  21  5
16  26  6
33  34  8
33  35  8
34  36  8
35  37  8
36  39  8
37  39  8
5  17  5
6  40  6
7  41  5
8  42  6
9  43  6

$$$$
92850
  -OEChem-03091715332D

 73 76  0     1  0  0  0  0  0999 V2000
    2.0000   -3.6598    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -1.6074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -2.1074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -1.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393   -0.3027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -2.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393   -1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    0.6478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -3.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -3.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9821    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9391    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0504   -0.7151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7612   -3.7293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6475   -4.2967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7635   -0.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388   -1.1095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4103   -4.1816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2085   -4.1785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -1.4929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -2.1795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6490    0.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2423    0.7667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8668   -3.7831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4436    1.8062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5681    1.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5207    0.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9186    2.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3253    1.8919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9382    1.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5315    1.9234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4209    3.5506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3347    2.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8135    3.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0790    3.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0219    4.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1464    4.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0990    3.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 22  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  1  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 29  1  6  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 30  1  1  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 31  1  6  0  0  0
  6 11  1  0  0  0  0
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  6 32  1  6  0  0  0
  7 10  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  1  0  0  0
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  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 17  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 21  1  0  0  0  0
 13 23  1  6  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
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 19 22  1  0  0  0  0
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 21 24  1  0  0  0  0
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 22 59  1  0  0  0  0
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 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
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 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
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 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
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 27 68  1  0  0  0  0
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 27 70  1  0  0  0  0
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 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
92850

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
591

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4AAAEAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGAIAAAAADwOAAEACAAAAAACAAiBCAAAAAAAgAAAACAAAAggAAAIBAQAAAAAAgAAIAAMAgMAPgAAAAAAAAACIAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,8S,9S,10R,13R,14S,17R)-3-chloro-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,8S,9S,10R,13R,14S,17R)-3-chloro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

> <PUBCHEM_IUPAC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-3-chloro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-3-chloranyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,8S,9S,10R,13R,14S,17R)-3-chloro-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H45Cl/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OTVRYZXVVMZHHW-DPAQBDIFSA-N

> <PUBCHEM_XLOGP3_AA>
9.8

> <PUBCHEM_EXACT_MASS>
404.321

> <PUBCHEM_MOLECULAR_FORMULA>
C27H45Cl

> <PUBCHEM_MOLECULAR_WEIGHT>
405.107

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)Cl)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)Cl)C)C

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
404.321

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
22  1  5
13  23  6
2  14  5
3  29  6
4  30  5
5  31  6
6  32  6
8  18  5

$$$$
71433614
  -OEChem-03091715332D

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    6.6106    4.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3627    7.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6022    3.6726    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.7164    8.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6734    8.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6519    8.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9410   10.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2947   10.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1381    3.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5381    3.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4099    4.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8225    4.3567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1180    6.1430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4954    3.1064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7473    7.2283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
71433614

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
791

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/MAAEAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAHgAQAAAADxThgAYCCAPABACIAiBCGAAAAAAgAAAACIAIAAkAQAIAAQAYAAAE1gAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-(dimethylamino)ethyl]carbamate;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(dimethylamino)ethyl]carbamic acid [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester;hydrochloride

> <PUBCHEM_IUPAC_NAME>
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-(dimethylamino)ethyl]carbamate;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-(dimethylamino)ethyl]carbamate;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(dimethylamino)ethyl]carbamic acid [17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C32H56N2O2.ClH/c1-22(2)9-8-10-23(3)27-13-14-28-26-12-11-24-21-25(36-30(35)33-19-20-34(6)7)15-17-31(24,4)29(26)16-18-32(27,28)5;/h11,22-23,25-29H,8-10,12-21H2,1-7H3,(H,33,35);1H

> <PUBCHEM_IUPAC_INCHIKEY>
ISXSJGHXHUZXNF-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
536.411

> <PUBCHEM_MOLECULAR_FORMULA>
C32H57ClN2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
537.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)NCCN(C)C)C)C.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)NCCN(C)C)C)C.Cl

> <PUBCHEM_CACTVS_TPSA>
41.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
536.411

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
8

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  15  3
12  22  3
17  27  3
26  2  3
6  18  3
7  13  3
8  16  3
9  14  3

$$$$
11135323
  -OEChem-03091715332D

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 23 66  1  0  0  0  0
 24 27  1  0  0  0  0
 24 67  1  0  0  0  0
 24 68  1  0  0  0  0
 25 69  1  0  0  0  0
 26 70  1  0  0  0  0
 26 71  1  0  0  0  0
 26 72  1  0  0  0  0
 27 28  1  0  0  0  0
 27 73  1  0  0  0  0
 27 74  1  0  0  0  0
 28 29  1  0  0  0  0
 28 75  1  0  0  0  0
 28 76  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 77  1  0  0  0  0
 30 33  2  0  0  0  0
 30 34  1  0  0  0  0
 31 78  1  0  0  0  0
 31 79  1  0  0  0  0
 31 80  1  0  0  0  0
 32 81  1  0  0  0  0
 32 82  1  0  0  0  0
 32 83  1  0  0  0  0
 33 35  1  0  0  0  0
 33 84  1  0  0  0  0
 34 36  2  0  0  0  0
 34 85  1  0  0  0  0
 35 37  2  0  0  0  0
 35 86  1  0  0  0  0
 36 37  1  0  0  0  0
 36 87  1  0  0  0  0
 37 38  1  0  0  0  0
 38 88  1  0  0  0  0
 38 89  1  0  0  0  0
 38 90  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11135323

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
955

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MABAAAAAAAAAAAAAAAAAAYAAAAAwYMEAAAAAAGCBAAAAGgQAAAAADxSg2AIyAYAAAAKAAiBCAHBCAEAgAAAIiBgAAIgIICKAERCAIAAkwAAIiAeAwPAPkAAAAAAAAADgAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate

> <PUBCHEM_IUPAC_CAS_NAME>
4-methylbenzenesulfonic acid [(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-methylbenzenesulfonic acid [(8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C34H52O3S/c1-23(2)8-7-9-25(4)30-16-17-31-29-15-12-26-22-27(37-38(35,36)28-13-10-24(3)11-14-28)18-20-33(26,5)32(29)19-21-34(30,31)6/h10-14,23,25,27,29-32H,7-9,15-22H2,1-6H3/t25-,27?,29+,30-,31+,32+,33+,34-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RNZDACWUXZHQMI-PCHCLZCRSA-N

> <PUBCHEM_XLOGP3_AA>
10.6

> <PUBCHEM_EXACT_MASS>
540.364

> <PUBCHEM_MOLECULAR_FORMULA>
C34H52O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
540.847

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)S(=O)(=O)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5C(C)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)S(=O)(=O)OC2CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@H]4CC=C3C2)CC[C@@H]5[C@H](C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
51.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
540.364

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  21  5
16  26  6
25  69  3
30  33  8
30  34  8
33  35  8
34  36  8
35  37  8
36  37  8
5  17  5
6  39  6
7  40  5
8  41  6
9  42  6

$$$$
262105
  -OEChem-03091715332D

 77 80  0     1  0  0  0  0  0999 V2000
    2.8641   -3.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2572   -0.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2572   -1.6074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3912   -2.1074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5251   -1.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2034   -0.3027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3912   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6151   -2.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2034   -1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5251   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7870   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4072   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5141    0.6478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2572    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6071   -3.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6883   -1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5092   -3.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6228   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6717   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7404   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4926    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8462    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8032    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7817    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0924    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0709    3.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4246    3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3471   -2.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1305   -2.5267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2612   -1.1824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0431   -0.1708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7897    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9926    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9524   -2.4791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7408   -2.2214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3131   -0.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -0.7151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2479   -1.5222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2479   -0.6927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6252   -3.7293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0164   -3.0334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7067    1.2371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8772    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2572    1.0126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6372    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0965   -1.0835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2984   -1.0682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5116   -4.2967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2428   -1.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6276   -0.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0028   -1.1095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2744   -4.1816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0726   -4.1785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5358   -1.4929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1288   -2.1795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5131    0.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1064    0.7667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7308   -3.7831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3077    1.8062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4322    1.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3848    0.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7827    2.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1894    1.8919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8023    1.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3955    1.9234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2850    3.5506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -2.6207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.8444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -3.6922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1988    2.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6776    3.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9430    3.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8860    4.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0105    4.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9631    3.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 22  1  1  1  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  1  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 30  1  6  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 31  1  1  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 32  1  6  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 33  1  6  0  0  0
  7 10  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  1  0  0  0
  9 11  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 17  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 21  1  0  0  0  0
 13 23  1  6  0  0  0
 13 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 22  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 22  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 24  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 25  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 25 26  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 68  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
 29 75  1  0  0  0  0
 29 76  1  0  0  0  0
 29 77  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
262105

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
605

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICAAAABACAAiBCAAAAAAAgAAAACAAAAAgAAAIAAQAAAAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,8S,9S,10R,13R,14S,17R)-3-methoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

> <PUBCHEM_IUPAC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-3-methoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-3-methoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H48O/c1-19(2)8-7-9-20(3)24-12-13-25-23-11-10-21-18-22(29-6)14-16-27(21,4)26(23)15-17-28(24,25)5/h10,19-20,22-26H,7-9,11-18H2,1-6H3/t20-,22+,23+,24-,25+,26+,27+,28-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RCXPTZJNVLDKKV-PXBBAZSNSA-N

> <PUBCHEM_XLOGP3_AA>
9.1

> <PUBCHEM_EXACT_MASS>
400.371

> <PUBCHEM_MOLECULAR_FORMULA>
C28H48O

> <PUBCHEM_MOLECULAR_WEIGHT>
400.691

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC)C)C

> <PUBCHEM_CACTVS_TPSA>
9.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
400.371

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
22  1  5
13  23  6
2  14  5
3  30  6
4  31  5
5  32  6
6  33  6
8  18  5

$$$$
71314852
  -OEChem-03091715332D

 74 77  0     1  0  0  0  0  0999 V2000
    2.5357   -4.4693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -1.4170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -2.4170    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -2.9170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -2.4170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750   -1.1122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -2.9238    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -2.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -1.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -1.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -3.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857   -0.1617    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -0.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -3.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -2.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4120   -2.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    0.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -3.9727    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5179    0.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    0.9950    0.0000 C   1  0  0  0  0  0  0  0  0  0  0  0
   10.7855    1.9455    0.0000 C   1  0  0  0  0  0  0  0  0  0  0  0
   11.0962    2.8960    0.0000 C   1  0  0  0  0  0  0  0  0  0  0  0
   11.0630    3.8955    0.0000 C   1  0  0  0  0  0  0  0  0  0  0  0
   12.0467    2.5854    0.0000 C   1  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -3.2622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9195   -1.5023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -4.5389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -3.8430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783    0.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9700   -1.8777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -5.1062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -1.9286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993   -1.3039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -1.9191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -4.9911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -4.9880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -2.3024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -2.9891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848   -0.5752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780   -0.0429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -4.5927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    0.9966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    1.0440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    0.1685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0642    0.8024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8856    1.1876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.1572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3749    1.7529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1962    2.1381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5069    3.0887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0425    4.5152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4434    3.8749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6827    3.9161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6360    2.3928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0673    1.9657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2393    3.1747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 22  1  1  1  0  0  0
  1 65  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  1  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 29  1  6  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 30  1  1  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 31  1  6  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 32  1  6  0  0  0
  7 10  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  1  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 17  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 21  1  0  0  0  0
 13 23  1  6  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 22  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 22  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 24  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 25  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 25 26  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 68  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
M  ISO  5  24  13  25  13  26  13  27  13  28  13
M  END
> <PUBCHEM_COMPOUND_CID>
71314852

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
591

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,8S,9S,10R,13S,14S,17R)-17-[(1S)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,8S,9S,10R,13S,14S,17R)-17-[(1S)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1/i1+1,2+1,6+1,7+1,18+1

> <PUBCHEM_IUPAC_INCHIKEY>
HVYWMOMLDIMFJA-QVICAUPWSA-N

> <PUBCHEM_XLOGP3>
8.7

> <PUBCHEM_EXACT_MASS>
391.372

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O

> <PUBCHEM_MOLECULAR_WEIGHT>
391.626

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](C[13CH2][13CH2][13CH]([13CH3])[13CH3])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
391.372

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
5

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
22  1  5
13  23  6
2  14  5
3  29  6
4  30  5
5  31  6
6  32  6
8  18  5

$$$$
7566714
  -OEChem-03091715332D

 86 90  0     1  0  0  0  0  0999 V2000
    3.7436   -1.4277    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.4210    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3359   -2.9377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4756   -1.4344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7290    0.1146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7290   -0.8854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8629   -1.3854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9969   -0.8854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6752    0.4194    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8629    0.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0869   -1.3922    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6752   -1.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9969    0.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2588   -0.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8790   -2.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9858    1.3699    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7290    1.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1601   -0.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9810   -2.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0946   -0.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1435   -2.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2122   -1.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9643    1.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2038   -2.4410    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3180    2.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2750    2.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2535    2.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5642    3.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4718   -2.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5427    3.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8963    4.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6038   -2.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7398   -2.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -3.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -2.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -3.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8189   -1.7306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6023   -1.8047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7330   -0.4604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5149    0.5512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2615    1.0896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4644    1.0896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4241   -1.7570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2126   -1.4993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7849    0.6972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3863    0.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7197   -0.8001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7197    0.0294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0970   -3.0073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4881   -2.3114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1785    1.9592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7290    1.7346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9782    3.2219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3578    4.8417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4823    4.8891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   16.4148    4.4963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4349    4.0136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1357   -4.2431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3361   -2.6123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7296   -5.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 34  1  0  0  0  0
  2 38  1  0  0  0  0
 25  3  1  1  0  0  0
  3 30  1  0  0  0  0
  4 30  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  1  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
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  7  8  1  0  0  0  0
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  9 42  1  6  0  0  0
 10 13  1  0  0  0  0
 10 43  1  0  0  0  0
 10 44  1  0  0  0  0
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 17 54  1  0  0  0  0
 17 55  1  0  0  0  0
 17 56  1  0  0  0  0
 18 20  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 20 59  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
 22 25  1  0  0  0  0
 22 63  1  0  0  0  0
 22 64  1  0  0  0  0
 23 25  1  0  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 24 27  1  0  0  0  0
 24 67  1  0  0  0  0
 24 68  1  0  0  0  0
 25 69  1  0  0  0  0
 26 70  1  0  0  0  0
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 26 72  1  0  0  0  0
 27 28  1  0  0  0  0
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 31 82  1  0  0  0  0
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 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  2  0  0  0  0
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 36 38  2  0  0  0  0
 36 85  1  0  0  0  0
 37 38  1  0  0  0  0
 37 86  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7566714

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
884

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAGAAAAAAAAAAAAAAAAAYAAAAAwYMEAAAAAAGCBAAAAGgIAAAAADxagmCIyCIAABACIAiDSCAACAAAkBQAIiAEACsgIJjKBNxiCMQAkwAEIrYeIyPCPhAAAAACBAADIAAQAASIAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,4-dichlorobenzoate

> <PUBCHEM_IUPAC_CAS_NAME>
2,4-dichlorobenzoic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,4-dichlorobenzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,4-bis(chloranyl)benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,4-dichlorobenzoic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C34H48Cl2O2/c1-21(2)7-6-8-22(3)28-13-14-29-26-11-9-23-19-25(38-32(37)27-12-10-24(35)20-31(27)36)15-17-33(23,4)30(26)16-18-34(28,29)5/h9-10,12,20-22,25-26,28-30H,6-8,11,13-19H2,1-5H3/t22-,25+,26+,28-,29+,30+,33+,34-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NZZFKZMKJPWVDL-XBGNAKIGSA-N

> <PUBCHEM_XLOGP3_AA>
12

> <PUBCHEM_EXACT_MASS>
558.303

> <PUBCHEM_MOLECULAR_FORMULA>
C34H48Cl2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
559.656

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C5=C(C=C(C=C5)Cl)Cl)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C5=C(C=C(C=C5)Cl)Cl)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
558.303

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  21  5
16  26  6
25  3  5
33  34  8
33  35  8
34  36  8
35  37  8
36  38  8
37  38  8
5  17  5
6  39  6
7  40  5
8  41  6
9  42  6

$$$$
313252
  -OEChem-03091715332D

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    1.4619   -3.9210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -4.1512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 26 81  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 82  1  0  0  0  0
 28 29  1  0  0  0  0
 29 32  1  0  0  0  0
 29 83  1  0  0  0  0
 29 84  1  0  0  0  0
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 30 86  1  0  0  0  0
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 31 88  1  0  0  0  0
 31 89  1  0  0  0  0
 32 33  1  0  0  0  0
 32 91  1  0  0  0  0
 32 92  1  0  0  0  0
 33 34  1  0  0  0  0
 33 93  1  0  0  0  0
 33 94  1  0  0  0  0
 34 35  1  0  0  0  0
 34 95  1  0  0  0  0
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 35 97  1  0  0  0  0
 35 98  1  0  0  0  0
 36 37  1  0  0  0  0
 36 99  1  0  0  0  0
 36100  1  0  0  0  0
 37 38  1  0  0  0  0
 37101  1  0  0  0  0
 37102  1  0  0  0  0
 38 39  1  0  0  0  0
 38103  1  0  0  0  0
 38104  1  0  0  0  0
 39 40  1  0  0  0  0
 39105  1  0  0  0  0
 39106  1  0  0  0  0
 40 41  1  0  0  0  0
 40107  1  0  0  0  0
 40108  1  0  0  0  0
 41 42  1  0  0  0  0
 41109  1  0  0  0  0
 41110  1  0  0  0  0
 42 43  1  0  0  0  0
 42111  1  0  0  0  0
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 43113  1  0  0  0  0
 43114  1  0  0  0  0
 43115  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
313252

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
873

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
19

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiDSCAAAAAAgAAAACAEAAAgAABIAAQACAAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] tetradecanoate

> <PUBCHEM_IUPAC_CAS_NAME>
tetradecanoic acid [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] tetradecanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] tetradecanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
myristic acid [17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C41H72O2/c1-7-8-9-10-11-12-13-14-15-16-17-21-39(42)43-34-26-28-40(5)33(30-34)22-23-35-37-25-24-36(32(4)20-18-19-31(2)3)41(37,6)29-27-38(35)40/h22,31-32,34-38H,7-21,23-30H2,1-6H3

> <PUBCHEM_IUPAC_INCHIKEY>
SJDMTGSQPOFVLR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
15.4

> <PUBCHEM_EXACT_MASS>
596.553

> <PUBCHEM_MOLECULAR_FORMULA>
C41H72O2

> <PUBCHEM_MOLECULAR_WEIGHT>
597.025

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
596.553

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
43

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
8

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  3
14  24  3
3  15  3
4  10  3
5  13  3
6  11  3
7  12  3
9  19  3

$$$$
102012
  -OEChem-03091715332D

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  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  1  0  0  0
 10 12  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 13 18  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  6  0  0  0
 14 48  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 15 51  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 23  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 21 23  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 22 25  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 23 64  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 24 67  1  0  0  0  0
 25 26  1  0  0  0  0
 25 68  1  0  0  0  0
 25 69  1  0  0  0  0
 26 27  1  0  0  0  0
 26 70  1  0  0  0  0
 26 71  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 72  1  0  0  0  0
 28 29  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 29 73  1  0  0  0  0
 30 76  1  0  0  0  0
 30 77  1  0  0  0  0
 30 78  1  0  0  0  0
 31 74  1  0  0  0  0
 31 75  1  0  0  0  0
 31 79  1  0  0  0  0
 32 83  1  0  0  0  0
 32 84  1  0  0  0  0
 32 85  1  0  0  0  0
 33 80  1  0  0  0  0
 33 81  1  0  0  0  0
 33 82  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
102012

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
735

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiDSCAAAAAAgAAAACAEAAAgAAAIAAQACAAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylpropanoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-methylpropanoic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylpropanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylpropanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methylpropionic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C31H52O2/c1-20(2)9-8-10-22(5)26-13-14-27-25-12-11-23-19-24(33-29(32)21(3)4)15-17-30(23,6)28(25)16-18-31(26,27)7/h11,20-22,24-28H,8-10,12-19H2,1-7H3/t22-,24+,25+,26-,27+,28+,30+,31-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PUUPGXQPWDWTPH-GTPODGLVSA-N

> <PUBCHEM_XLOGP3_AA>
10.2

> <PUBCHEM_EXACT_MASS>
456.397

> <PUBCHEM_MOLECULAR_FORMULA>
C31H52O2

> <PUBCHEM_MOLECULAR_WEIGHT>
456.755

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
456.397

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  5
14  24  6
3  15  5
4  34  6
5  35  5
6  36  6
7  37  6
9  19  5

$$$$
101155817
  -OEChem-03091715332D

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    6.2010    8.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4206    7.9702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8015   -3.9950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -3.9950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -7.7799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -7.0899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.6599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 27  1  1  1  0  0  0
 31  1  1  6  0  0  0
  2 31  1  0  0  0  0
  2 35  1  0  0  0  0
 33  3  1  6  0  0  0
  3 90  1  0  0  0  0
 34  4  1  1  0  0  0
  4 93  1  0  0  0  0
 38  5  1  6  0  0  0
  5 94  1  0  0  0  0
  6 39  1  0  0  0  0
  6 95  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  1  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 40  1  6  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 41  1  1  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 42  1  6  0  0  0
 11 16  1  0  0  0  0
 11 18  1  0  0  0  0
 11 43  1  6  0  0  0
 12 15  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 23  1  1  0  0  0
 14 16  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 17 22  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 18 26  1  0  0  0  0
 18 28  1  6  0  0  0
 18 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 22  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 27  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 25 27  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 29  1  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 27 70  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 29 30  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 30 32  1  0  0  0  0
 30 76  1  0  0  0  0
 30 77  1  0  0  0  0
 31 33  1  0  0  0  0
 31 78  1  0  0  0  0
 32 36  1  0  0  0  0
 32 37  1  0  0  0  0
 32 79  1  0  0  0  0
 33 34  1  0  0  0  0
 33 80  1  0  0  0  0
 34 38  1  0  0  0  0
 34 81  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  1  1  0  0  0
 35 82  1  0  0  0  0
 36 84  1  0  0  0  0
 36 88  1  0  0  0  0
 36 89  1  0  0  0  0
 37 85  1  0  0  0  0
 37 86  1  0  0  0  0
 37 87  1  0  0  0  0
 38 83  1  0  0  0  0
 39 91  1  0  0  0  0
 39 92  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101155817

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
874

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OAAAAAAAAAAAAAAAAAAAAYAAAAA0YIEAAAAAAGCAAAAAGgAACAAADxSwgAMCCAAABgCAAiBCAAAAAAAgAAAACAAAAAgREAIAAQAiQAAFwAAPAAPA4PwPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3R,4S,5S,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3R,4S,5S,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_NAME>
(2S,3R,4S,5S,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3R,4S,5S,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3R,4S,5S,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-methylol-tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C33H56O6/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(13-15-32(21,4)26(23)14-16-33(24,25)5)38-31-30(37)29(36)28(35)27(18-34)39-31/h9,19-20,22-31,34-37H,6-8,10-18H2,1-5H3/t20-,22+,23+,24-,25+,26+,27-,28-,29+,30-,31+,32+,33-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FSMCJUNYLQOAIM-HUAQYVKVSA-N

> <PUBCHEM_XLOGP3_AA>
6.9

> <PUBCHEM_EXACT_MASS>
548.408

> <PUBCHEM_MOLECULAR_FORMULA>
C33H56O6

> <PUBCHEM_MOLECULAR_WEIGHT>
548.805

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C

> <PUBCHEM_CACTVS_TPSA>
99.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
548.408

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
13

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
27  1  5
31  1  6
10  42  6
11  43  6
13  23  5
18  28  6
33  3  6
35  39  5
34  4  5
38  5  6
7  19  5
8  40  6
9  41  5

$$$$
12314669
  -OEChem-03091715332D

 74 77  0     1  0  0  0  0  0999 V2000
    6.5469   -3.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5251   -0.3308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5251   -1.3308    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6591   -1.8308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7931   -1.3308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4714   -0.0261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6591    0.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8831   -1.8376    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4714   -1.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7931   -0.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0550   -0.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6752   -2.8723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7820    0.9244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5251    0.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8751   -2.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7771   -3.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9562   -1.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8908   -0.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7605    1.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0084   -1.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9396   -3.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1142    1.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0712    2.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0497    2.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3604    3.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3389    3.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6925    3.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6151   -2.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3985   -2.2501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5292   -0.9058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3111    0.1058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0576    0.6441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2606    0.6441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2203   -2.2024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0087   -1.9448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5810    0.2518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1825   -0.4385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5158   -1.2455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5158   -0.4161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2079   -2.5551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9746    1.5138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1451    0.6692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5251    1.2892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9051    0.6692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3798   -3.8760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1781   -3.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3645   -0.8069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5663   -0.7915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5108   -0.8425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8956   -0.2177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2708   -0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7811    0.5110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3743    1.0433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8038   -1.2162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3967   -1.9029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9420   -4.0490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5756    2.0828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7001    2.1302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6527    1.2547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3900   -2.7757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864   -3.4685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5541   -3.9822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0506    2.7008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4574    2.1685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0703    1.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6635    2.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5530    3.8272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1540    4.3963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4667    2.8375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2784    4.4437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2310    3.5682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9455    3.5720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2110    4.0508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  1  0  0  0
  1 63  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  1  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 29  1  6  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 30  1  1  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 31  1  6  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 32  1  6  0  0  0
  7 10  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  1  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 16  1  0  0  0  0
 12 41  1  0  0  0  0
 13 19  1  0  0  0  0
 13 22  1  6  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  2  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 20  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 24  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 23  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 23  1  0  0  0  0
 21 57  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 25  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 25 26  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 68  1  0  0  0  0
 27 70  1  0  0  0  0
 27 73  1  0  0  0  0
 27 74  1  0  0  0  0
 28 69  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12314669

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
591

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEwAAIAAOAwPAPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(7S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(7S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-ol

> <PUBCHEM_IUPAC_NAME>
(7S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(7S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(7S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O/c1-18(2)9-8-10-19(3)21-12-13-22-25-23(14-16-27(21,22)5)26(4)15-7-6-11-20(26)17-24(25)28/h11,18-19,21-25,28H,6-10,12-17H2,1-5H3/t19-,21-,22+,23+,24+,25+,26+,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VGPZGKAKMKKHLR-MTRSAVRQSA-N

> <PUBCHEM_XLOGP3_AA>
8.9

> <PUBCHEM_EXACT_MASS>
386.355

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O

> <PUBCHEM_MOLECULAR_WEIGHT>
386.664

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2C(CC4=CCCCC34C)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](CC4=CCCC[C@]34C)O)C

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
386.355

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  1  5
13  22  6
2  14  5
3  29  6
4  30  5
5  31  6
6  32  6
8  18  5

$$$$
6364539
  -OEChem-03091715332D

129132  0     1  0  0  0  0  0999 V2000
   15.8794   -0.7094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1474   -0.7027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0192    0.7939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2725    2.3429    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.2725    1.3429    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.4065    0.8429    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.5405    1.3429    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.2187    2.6476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.4065    2.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6305    0.8361    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.2187    1.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5405    2.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8023    1.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4225   -0.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5294    3.5982    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.2725    3.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
6364539

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1010

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
24

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiBCCAAAAAAgAAAICAAAAAgQAAIAAQAgAAAEwAAMAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] [(Z)-octadec-9-enyl] carbonate

> <PUBCHEM_IUPAC_CAS_NAME>
carbonic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] [(Z)-octadec-9-enyl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] [(Z)-octadec-9-enyl] carbonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] [(Z)-octadec-9-enyl] carbonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
carbonic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] [(Z)-octadec-9-enyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C46H80O3/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-34-48-44(47)49-39-30-32-45(5)38(35-39)26-27-40-42-29-28-41(37(4)25-23-24-36(2)3)46(42,6)33-31-43(40)45/h14-15,26,36-37,39-43H,7-13,16-25,27-35H2,1-6H3/b15-14-/t37-,39+,40+,41-,42+,43+,45+,46-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XMPIMLRYNVGZIA-TZOMHRFMSA-N

> <PUBCHEM_XLOGP3_AA>
17.4

> <PUBCHEM_EXACT_MASS>
680.611

> <PUBCHEM_MOLECULAR_FORMULA>
C46H80O3

> <PUBCHEM_MOLECULAR_WEIGHT>
681.143

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCC=CCCCCCCCCOC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCC/C=C\CCCCCCCCOC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
35.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
680.611

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
49

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
24  1  5
10  20  5
15  25  6
4  16  5
5  50  6
6  51  5
7  52  6
8  53  6

$$$$
189039
  -OEChem-03091715332D

 94 98  0     1  0  0  0  0  0999 V2000
    6.8671   -4.4699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.4699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -6.4699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -7.4699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -6.4699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.9699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.4699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8963    1.7270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7643    1.2303    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7681    0.2303    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9040   -0.2730    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1018    2.6996    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0322    1.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8920   -1.3146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4987    1.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0361    0.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901    2.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6801   -0.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4311    3.4413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0284    2.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7920   -1.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9421   -1.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6921   -1.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0279   -0.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8046   -2.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9295   -2.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7381    4.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.4699    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4534    3.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0674    5.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3744    6.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.9699    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7036    6.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.9699    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -6.4699    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0106    7.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7259    6.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.9699    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -5.9699    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -4.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3320    0.9811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3014    0.5465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4398   -0.5851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3225    3.2790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8179    1.8054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4221    1.1136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8661    1.4008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0340    2.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4251    0.3290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -0.3598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6790    3.0005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9590    3.4124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2921   -0.3720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8824    0.3131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0152    3.9012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3363    2.7618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4902    2.5316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7204    1.6855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7398   -1.2528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3300   -1.9379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2314   -1.6204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3400   -0.2755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4922   -0.4992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.3470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0204   -3.5050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4142   -2.8106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3199   -2.8106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7137   -3.5050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2861    4.1031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1187    4.8824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4046   -3.7789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3232    3.8375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8472    3.1011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5836    2.6252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5193    5.4247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6867    4.6454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9224    5.7966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7550    6.5758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.3499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5133    6.2381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -6.5899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -6.7799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5958    7.2244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1198    6.4880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8561    6.0120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6007    7.5896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2010    8.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4206    7.9702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.3499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.6599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -6.1599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -7.7799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -7.0899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.6599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
 32  1  1  1  0  0  0
  2 32  1  0  0  0  0
  2 38  1  0  0  0  0
 34  3  1  6  0  0  0
  3 91  1  0  0  0  0
 35  4  1  1  0  0  0
  4 92  1  0  0  0  0
 39  5  1  6  0  0  0
  5 93  1  0  0  0  0
  6 40  1  0  0  0  0
  6 94  1  0  0  0  0
  7 40  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 20  1  1  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 41  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 10 42  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 43  1  0  0  0  0
 12 17  1  0  0  0  0
 12 19  1  0  0  0  0
 12 44  1  0  0  0  0
 13 16  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  1  0  0  0
 15 17  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 23  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 27  1  0  0  0  0
 19 29  1  6  0  0  0
 19 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 23  2  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 23 61  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 25 28  1  0  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 26 28  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 30  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 28 71  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 30 31  1  0  0  0  0
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
 31 33  1  0  0  0  0
 31 77  1  0  0  0  0
 31 78  1  0  0  0  0
 32 34  1  0  0  0  0
 32 79  1  0  0  0  0
 33 36  1  0  0  0  0
 33 37  1  0  0  0  0
 33 80  1  0  0  0  0
 34 35  1  0  0  0  0
 34 81  1  0  0  0  0
 35 39  1  0  0  0  0
 35 82  1  0  0  0  0
 36 86  1  0  0  0  0
 36 87  1  0  0  0  0
 36 88  1  0  0  0  0
 37 83  1  0  0  0  0
 37 84  1  0  0  0  0
 37 85  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  1  0  0  0
 38 89  1  0  0  0  0
 39 90  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
189039

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
949

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OAAAAAAAAAAAAAAAAAAAAYAAAAA0YIEAAAAAAGCAAAAAGgAACAAADxSwgAMCCAAABgCIAiDSCAIAAAAgAAAACAFAAAgREBYAAQQiQAAF4AAPAAPK7PxPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3S,4S,5R,6R)-6-[[(10R,13R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3S,4S,5R,6R)-6-[[(10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-2-oxanecarboxylic acid

> <PUBCHEM_IUPAC_NAME>
(2S,3S,4S,5R,6R)-6-[[(10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3S,4S,5R,6R)-6-[[(10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3S,4S,5R,6R)-6-[[(10R,13R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C33H54O7/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(13-15-32(20,4)25(22)14-16-33(23,24)5)39-31-28(36)26(34)27(35)29(40-31)30(37)38/h9,18-19,21-29,31,34-36H,6-8,10-17H2,1-5H3,(H,37,38)/t19-,21?,22?,23?,24?,25?,26+,27+,28-,29+,31-,32+,33-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IJLBJBCDNYOWPJ-WWDBQNETSA-N

> <PUBCHEM_XLOGP3_AA>
7.2

> <PUBCHEM_EXACT_MASS>
562.387

> <PUBCHEM_MOLECULAR_FORMULA>
C33H54O7

> <PUBCHEM_MOLECULAR_WEIGHT>
562.788

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)C1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CCC(C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C)C

> <PUBCHEM_CACTVS_TPSA>
116

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
562.387

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
28  1  3
32  1  5
10  18  3
11  16  3
12  17  3
14  24  5
19  29  6
34  3  6
38  40  5
35  4  5
39  5  6
8  20  5
9  15  3

$$$$
102417
  -OEChem-03091715332D

 79 82  0     1  0  0  0  0  0999 V2000
    2.0000   -3.1498    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -3.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359   -2.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892   -0.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9892   -1.6074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1232   -2.1074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2572   -1.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9354   -0.3027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1232   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3472   -2.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9354   -1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2572   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5190   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1392   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2461    0.6478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9892    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3391   -3.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4203   -1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2412   -3.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3549   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0397    1.8062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    1.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1168    0.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5147    2.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9214    1.8919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5343    1.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0170    3.5506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6181    4.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9308    2.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7425    4.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6951    3.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6751    3.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4637   -4.1265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2608   -4.1296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
 24  2  1  1  0  0  0
  2 29  1  0  0  0  0
  3 29  2  0  0  0  0
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  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
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  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
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  6  7  1  0  0  0  0
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  7 10  1  0  0  0  0
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  7 35  1  6  0  0  0
  8 13  1  0  0  0  0
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 13 44  1  0  0  0  0
 14 19  1  0  0  0  0
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 15 23  1  0  0  0  0
 15 25  1  6  0  0  0
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 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 24  1  0  0  0  0
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 21 58  1  0  0  0  0
 22 24  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 23 26  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
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 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
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 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 28  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 71  1  0  0  0  0
 29 32  1  0  0  0  0
 30 73  1  0  0  0  0
 30 76  1  0  0  0  0
 30 77  1  0  0  0  0
 31 72  1  0  0  0  0
 31 74  1  0  0  0  0
 31 75  1  0  0  0  0
 32 78  1  0  0  0  0
 32 79  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
102417

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
714

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAEAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgIAAAAADxeggEICCAAABACIAiDSCAAAAAAgAAAACAAAAQhAAAIAAQACAAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-chloroacetate

> <PUBCHEM_IUPAC_CAS_NAME>
2-chloroacetic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-chloroacetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-chloranylethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chloroacetic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H47ClO2/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(32-27(31)18-30)13-15-28(21,4)26(23)14-16-29(24,25)5/h9,19-20,22-26H,6-8,10-18H2,1-5H3/t20-,22+,23+,24-,25+,26+,28+,29-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XUXXPLDKUZSGKH-OHPSOFBHSA-N

> <PUBCHEM_XLOGP3_AA>
9.7

> <PUBCHEM_EXACT_MASS>
462.326

> <PUBCHEM_MOLECULAR_FORMULA>
C29H47ClO2

> <PUBCHEM_MOLECULAR_WEIGHT>
463.143

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CCl)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)CCl)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
462.326

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  20  5
15  25  6
24  2  5
4  16  5
5  33  6
6  34  5
7  35  6
8  36  6

$$$$
71314810
  -OEChem-03091715332D

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   12.0672    1.8891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3317    2.2944    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   13.3492    3.2611    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   12.6147    3.7399    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   12.8704    2.5266    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   11.5577    4.0854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6821    4.1328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6347    3.2572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 22  1  1  1  0  0  0
  1 65  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  1  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 29  1  6  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 30  1  1  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 31  1  6  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 32  1  6  0  0  0
  7 10  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  1  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 17  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 21  1  0  0  0  0
 13 23  1  6  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 22  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 22  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 24  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 25  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 25 26  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 68  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
M  ISO  4  68   2  69   2  70   2  71   2
M  END
> <PUBCHEM_COMPOUND_CID>
71314810

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
591

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(1R)-5,6,6,6-tetradeuterio-1,5-dimethyl-hexyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6,7,7,7-tetradeuterio-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6,7,7,7-tetradeuterio-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6,7,7,7-tetradeuterio-6-methyl-heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(1R)-5,6,6,6-tetradeuterio-1,5-dimethyl-hexyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1/i1D3,18D/t18?,19-,21+,22+,23-,24+,25+,26+,27-

> <PUBCHEM_IUPAC_INCHIKEY>
HVYWMOMLDIMFJA-CRNPSRDESA-N

> <PUBCHEM_XLOGP3>
8.7

> <PUBCHEM_EXACT_MASS>
390.38

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O

> <PUBCHEM_MOLECULAR_WEIGHT>
390.688

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
[2H]C([2H])([2H])C([2H])(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
390.38

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
4

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
22  1  5
13  23  6
2  14  5
26  68  3
3  29  6
4  30  5
5  31  6
6  32  6
8  18  5

$$$$
121948
  -OEChem-03091715332D

 75 78  0     1  0  0  0  0  0999 V2000
    2.5357   -3.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1212    1.2665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -0.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -1.6074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -2.1074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -1.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750   -0.3027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -2.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    0.6478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -3.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -3.1631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5179    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    2.0108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7640    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7425    3.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0962    3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -2.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -2.5267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -1.1824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7148   -0.1708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -2.4791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -2.2214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847   -0.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -0.7151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -1.5222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.6927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -3.7293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -3.0334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783    1.2371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.0126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -1.0835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -1.0682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -4.2967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -1.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993   -0.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -1.1095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -4.1816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -4.1785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -1.4929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -2.1795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848    0.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    0.7667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -3.7831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    1.8062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    1.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    0.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    2.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    1.8919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0601    2.1386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9567    3.5506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7279    1.3943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8704    2.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3492    3.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6147    3.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5577    4.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6821    4.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6347    3.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 23  1  1  1  0  0  0
  1 66  1  0  0  0  0
 26  2  1  1  0  0  0
  2 69  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 30  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 31  1  1  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 32  1  6  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 33  1  6  0  0  0
  8 11  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  1  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 18  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  6  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 23  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 23  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 25  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 25 26  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 26 27  1  0  0  0  0
 26 67  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 68  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
121948

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
624

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(1R,4S)-4-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R,5S)-6-methyl-5-oxidanyl-heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(1R,4S)-4-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O2/c1-17(2)25(29)11-6-18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-25,28-29H,6,8-16H2,1-5H3/t18-,20+,21+,22-,23+,24+,25+,26+,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IOWMKBFJCNLRTC-XWXSNNQWSA-N

> <PUBCHEM_XLOGP3_AA>
7

> <PUBCHEM_EXACT_MASS>
402.35

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O2

> <PUBCHEM_MOLECULAR_WEIGHT>
402.663

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CC[C@@H](C(C)C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
402.35

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  5
14  24  6
26  2  5
3  15  5
4  30  6
5  31  5
6  32  6
7  33  6
9  19  5

$$$$
167685
  -OEChem-03091715332D

 75 78  0     1  0  0  0  0  0999 V2000
   10.8321    0.1097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -3.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -0.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -1.6074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -2.1074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -1.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750   -0.3027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -2.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    0.6478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -3.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    0.8540    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4120   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -3.1631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5179    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7425    3.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0962    3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -2.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -2.5267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -1.1824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7148   -0.1708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -2.4791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -2.2214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847   -0.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -0.7151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -1.5222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.6927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -3.7293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -3.0334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783    1.2371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.0126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -1.0835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -1.0682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -4.2967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -1.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993   -0.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -1.1095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -4.1816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -4.1785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9716    0.2647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -1.4929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -2.1795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -3.7831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    1.8062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    1.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    0.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    2.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    1.8919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4387    0.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4739    1.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0672    1.9234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1781    2.4998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8704    2.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3492    3.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6147    3.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5577    4.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6821    4.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6347    3.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 21  1  1  1  0  0  0
  1 65  1  0  0  0  0
 23  2  1  1  0  0  0
  2 66  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 30  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 31  1  1  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 32  1  6  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 33  1  6  0  0  0
  8 11  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  1  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 18  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 21  1  0  0  0  0
 14 24  1  6  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 22  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 23  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 25  1  0  0  0  0
 21 56  1  0  0  0  0
 22 23  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 23 59  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 26  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 26 27  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
167685

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
624

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,8S,9S,10R,13S,14S,17R)-17-[(1S,2R)-2-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
(3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S,3R)-6-methyl-3-oxidanyl-heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,8S,9S,10R,13S,14S,17R)-17-[(1S,2R)-2-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O2/c1-17(2)6-11-25(29)18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-25,28-29H,6,8-16H2,1-5H3/t18-,20-,21-,22+,23-,24-,25+,26-,27+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RZPAXNJLEKLXNO-GFKLAVDKSA-N

> <PUBCHEM_XLOGP3_AA>
7

> <PUBCHEM_EXACT_MASS>
402.35

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O2

> <PUBCHEM_MOLECULAR_WEIGHT>
402.663

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCC(C(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)[C@@H](CCC(C)C)O

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
402.35

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
21  1  5
14  24  6
23  2  5
3  15  5
4  30  6
5  31  5
6  32  6
7  33  6
9  19  5

$$$$
122130077
  -OEChem-03091715332D

100103  0     1  0  0  0  0  0999 V2000
    9.7922   -3.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9320   -2.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1853   -0.6074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.1853   -1.6074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.3193   -2.1074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.4533   -1.6074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.1315   -0.3027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3193   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5433   -2.1143    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.1315   -1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4533   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7152   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3354   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4422    0.6478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1853    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5352   -3.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6164   -1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4373   -3.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5510   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5998   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6686   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4207    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6602   -3.1631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7744    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7314    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7099    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0205    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0602   -3.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9991    3.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3527    3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1961   -3.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3282   -3.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -3.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2753   -2.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0587   -2.5267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1894   -1.1824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9713   -0.1708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7178    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9208    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8805   -2.4791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8644   -2.6697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0674   -2.6666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1958   -4.1131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9928   -4.1162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1324   -2.6630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3353   -2.6599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4637   -4.1065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2608   -4.1095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -2.5940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.8177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -3.6655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 23  1  1  1  0  0  0
  1 28  1  0  0  0  0
  2 28  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 39  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 40  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
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  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 42  1  6  0  0  0
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 10 12  1  0  0  0  0
 10 45  1  0  0  0  0
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 11 48  1  0  0  0  0
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 13 18  1  0  0  0  0
 13 51  1  0  0  0  0
 13 52  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  6  0  0  0
 14 53  1  0  0  0  0
 15 54  1  0  0  0  0
 15 55  1  0  0  0  0
 15 56  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 57  1  0  0  0  0
 17 58  1  0  0  0  0
 18 59  1  0  0  0  0
 19 60  1  0  0  0  0
 19 61  1  0  0  0  0
 19 62  1  0  0  0  0
 20 23  1  0  0  0  0
 20 63  1  0  0  0  0
 20 64  1  0  0  0  0
 21 23  1  0  0  0  0
 21 65  1  0  0  0  0
 21 66  1  0  0  0  0
 22 25  1  0  0  0  0
 22 67  1  0  0  0  0
 22 68  1  0  0  0  0
 23 69  1  0  0  0  0
 24 70  1  0  0  0  0
 24 71  1  0  0  0  0
 24 72  1  0  0  0  0
 25 26  1  0  0  0  0
 25 73  1  0  0  0  0
 25 74  1  0  0  0  0
 26 27  1  0  0  0  0
 26 75  1  0  0  0  0
 26 76  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 77  1  0  0  0  0
 28 29  1  0  0  0  0
 29 32  1  0  0  0  0
 29 78  1  0  0  0  0
 29 79  1  0  0  0  0
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 30 82  1  0  0  0  0
 30 83  1  0  0  0  0
 31 80  1  0  0  0  0
 31 84  1  0  0  0  0
 31 85  1  0  0  0  0
 32 33  1  0  0  0  0
 32 86  1  0  0  0  0
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 33 34  1  0  0  0  0
 33 88  1  0  0  0  0
 33 89  1  0  0  0  0
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 34 90  1  0  0  0  0
 34 91  1  0  0  0  0
 35 36  1  0  0  0  0
 35 92  1  0  0  0  0
 35 93  1  0  0  0  0
 36 37  1  0  0  0  0
 36 94  1  0  0  0  0
 36 95  1  0  0  0  0
 37 38  1  0  0  0  0
 37 96  1  0  0  0  0
 37 97  1  0  0  0  0
 38 98  1  0  0  0  0
 38 99  1  0  0  0  0
 38100  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
122130077

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
797

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiDSCAAAAAAgAAAACAEAAAgAABIAAQACAAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] nonanoate

> <PUBCHEM_IUPAC_CAS_NAME>
nonanoic acid [(3S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] nonanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] nonanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
pelargonic acid [(3S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C36H62O2/c1-7-8-9-10-11-12-16-34(37)38-29-21-23-35(5)28(25-29)17-18-30-32-20-19-31(27(4)15-13-14-26(2)3)36(32,6)24-22-33(30)35/h17,26-27,29-33H,7-16,18-25H2,1-6H3/t27-,29+,30?,31-,32?,33?,35?,36?/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WCLNGBQPTVENHV-HHEAWBOMSA-N

> <PUBCHEM_XLOGP3_AA>
12.7

> <PUBCHEM_EXACT_MASS>
526.475

> <PUBCHEM_MOLECULAR_FORMULA>
C36H62O2

> <PUBCHEM_MOLECULAR_WEIGHT>
526.89

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCC(=O)O[C@H]1CCC2(C3CCC4([C@H](CCC4C3CC=C2C1)[C@H](C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
526.475

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  5
14  24  6
3  15  3
4  39  3
5  40  3
6  41  3
7  42  6
9  19  3

$$$$
5379501
  -OEChem-03091715332D

125128  0     1  0  0  0  0  0999 V2000
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   13.2872    0.7973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.6745    0.8463    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   17.8084    1.3463    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   20.4867    2.6510    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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   17.8084    2.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0703    1.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0153   -0.2094    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   20.1295    4.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0865    4.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0650    4.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3757    5.9150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2833   -0.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4154   -0.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3542    6.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5513   -0.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6833   -0.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0872   -0.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2192   -0.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3552   -0.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4834   -1.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6154   -2.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6116   -3.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7436   -3.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7398   -4.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -5.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -6.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6304    0.5010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   18.5445    1.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   18.2759    3.3212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2357    0.4746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   20.1605    3.3463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5405    3.9663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9205    3.3463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3798    1.8702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5817    1.8855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7949   -1.3430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5261    1.8346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9109    2.4594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2862    1.8442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5577   -1.2279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3559   -1.2248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8192    1.4608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4120    0.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7964    3.1881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3897    3.7204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0137   -1.0594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 45119  1  0  0  0  0
 45120  1  0  0  0  0
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 46121  1  0  0  0  0
 46122  1  0  0  0  0
 47123  1  0  0  0  0
 47124  1  0  0  0  0
 47125  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5379501

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
977

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
22

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiDSCAAAAAAgAAAICAEAAAgAABIAAQACAAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-9-octadecenoic acid [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-octadec-9-enoic acid [17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C45H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h14-15,26,35-36,38-42H,7-13,16-25,27-34H2,1-6H3/b15-14-

> <PUBCHEM_IUPAC_INCHIKEY>
RJECHNNFRHZQKU-PFONDFGASA-N

> <PUBCHEM_XLOGP3_AA>
16.6

> <PUBCHEM_EXACT_MASS>
650.6

> <PUBCHEM_MOLECULAR_FORMULA>
C45H78O2

> <PUBCHEM_MOLECULAR_WEIGHT>
651.117

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCC=CCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCC/C=C\CCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
650.6

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
47

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
8

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  62  3
23  78  3
3  15  3
4  48  3
5  49  3
6  50  3
7  51  3
9  19  3

$$$$
85849
  -OEChem-03091715332D

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   12.3922   -3.6531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2640   -2.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.7853   -1.6074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   20.4636   -0.3027    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   18.6513   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.4636   -1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7853   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0472   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6674   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7742    0.6478    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   19.5173    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8673   -3.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9485   -1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7693   -3.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8830   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9318   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0006   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7527    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9922   -3.1631    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   20.1064    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0634    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0419    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3526    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2602   -3.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3311    3.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6847    3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5281   -3.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6602   -3.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7961   -3.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0641   -3.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1961   -3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3320   -3.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -3.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -3.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5830   -2.2240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1906   -2.4133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3222   -1.2974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0761   -0.2065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0499    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2528    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2125   -2.4791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0010   -2.2214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5732   -0.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1747   -0.7151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5080   -1.5222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5080   -0.6927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8854   -3.7293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2765   -3.0334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9668    1.2371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1374    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5173    1.0126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8973    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3567   -1.0835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2033   -2.6466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3317   -4.0931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1287   -4.0962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2683   -2.6430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4712   -2.6399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -3.0749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -3.9210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -4.1512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 29  1  0  0  0  0
  2 29  1  0  0  0  0
  2 32  1  0  0  0  0
  3 29  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  0  0  0  0
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  5 11  1  0  0  0  0
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  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
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 16 60  1  0  0  0  0
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 18 22  1  0  0  0  0
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 21 24  1  0  0  0  0
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 22 24  1  0  0  0  0
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 23 26  1  0  0  0  0
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 25 75  1  0  0  0  0
 25 76  1  0  0  0  0
 25 77  1  0  0  0  0
 26 27  1  0  0  0  0
 26 78  1  0  0  0  0
 26 79  1  0  0  0  0
 27 28  1  0  0  0  0
 27 80  1  0  0  0  0
 27 81  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 82  1  0  0  0  0
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 31 85  1  0  0  0  0
 32 33  1  0  0  0  0
 32 89  1  0  0  0  0
 32 90  1  0  0  0  0
 33 34  1  0  0  0  0
 33 91  1  0  0  0  0
 33 92  1  0  0  0  0
 34 35  1  0  0  0  0
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 35 96  1  0  0  0  0
 36 37  1  0  0  0  0
 36 97  1  0  0  0  0
 36 98  1  0  0  0  0
 37 38  1  0  0  0  0
 37 99  1  0  0  0  0
 37100  1  0  0  0  0
 38 39  1  0  0  0  0
 38101  1  0  0  0  0
 38102  1  0  0  0  0
 39 40  1  0  0  0  0
 39103  1  0  0  0  0
 39104  1  0  0  0  0
 40 41  1  0  0  0  0
 40105  1  0  0  0  0
 40106  1  0  0  0  0
 41 42  1  0  0  0  0
 41107  1  0  0  0  0
 41108  1  0  0  0  0
 42 43  1  0  0  0  0
 42109  1  0  0  0  0
 42110  1  0  0  0  0
 43111  1  0  0  0  0
 43112  1  0  0  0  0
 43113  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
85849

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
877

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
19

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiBCCAAAAAAgAAAACAAAAAgQAAIAAQAgAAAEwAAMAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] dodecyl carbonate

> <PUBCHEM_IUPAC_CAS_NAME>
carbonic acid [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] dodecyl ester

> <PUBCHEM_IUPAC_NAME>
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] dodecyl carbonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] dodecyl carbonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
carbonic acid [17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] lauryl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C40H70O3/c1-7-8-9-10-11-12-13-14-15-16-28-42-38(41)43-33-24-26-39(5)32(29-33)20-21-34-36-23-22-35(31(4)19-17-18-30(2)3)40(36,6)27-25-37(34)39/h20,30-31,33-37H,7-19,21-29H2,1-6H3

> <PUBCHEM_IUPAC_INCHIKEY>
PKYYPLNVJTUARH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
15.1

> <PUBCHEM_EXACT_MASS>
598.532

> <PUBCHEM_MOLECULAR_FORMULA>
C40H70O3

> <PUBCHEM_MOLECULAR_WEIGHT>
598.997

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCOC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCOC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
35.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
598.532

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
43

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
8

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
24  1  3
10  20  3
15  25  3
4  16  3
5  11  3
6  14  3
7  12  3
8  13  3

$$$$
159870
  -OEChem-03091715332D

124127  0     1  0  0  0  0  0999 V2000
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   14.9961   -1.7027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2494   -0.1537    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   21.2494   -1.1537    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   20.3834   -1.6537    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   19.5173   -1.1537    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   22.1956    0.1510    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   20.3834    0.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6073   -1.6606    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   22.1956   -1.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5173   -0.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7792   -0.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3994   -2.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5063    1.1015    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   21.2494    0.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5993   -2.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6805   -1.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5014   -3.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6150   -0.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6639   -3.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7326   -1.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.7242   -2.7094    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   21.8384    1.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7954    2.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7739    2.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0846    3.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9922   -2.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1243   -3.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0631    3.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4168    4.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3922   -3.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5281   -2.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6602   -3.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7961   -2.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0641   -2.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1961   -3.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3320   -2.6693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -2.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1593    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8680   -2.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7282   -4.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3150   -1.7702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   21.8694    0.8463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2494    1.4663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6294    0.8463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0887   -0.6298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2906   -0.6144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5038   -3.8430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2350   -0.6654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6198   -0.0406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9951   -0.6558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2666   -3.7279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0648   -3.7248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5281   -1.0392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1210   -1.7258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 31 93  1  0  0  0  0
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 40111  1  0  0  0  0
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 41112  1  0  0  0  0
 41113  1  0  0  0  0
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 43 45  1  0  0  0  0
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 44117  1  0  0  0  0
 44118  1  0  0  0  0
 45119  1  0  0  0  0
 45120  1  0  0  0  0
 45121  1  0  0  0  0
 46122  1  0  0  0  0
 46123  1  0  0  0  0
 46124  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
159870

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
934

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
21

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiDSCAAAAAAgAAAACAEAAAgAABIAAQACAAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 14-methylhexadecanoate

> <PUBCHEM_IUPAC_CAS_NAME>
14-methylhexadecanoic acid [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 14-methylhexadecanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 14-methylhexadecanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
14-methylpalmitic acid [17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C44H78O2/c1-8-34(4)21-17-15-13-11-9-10-12-14-16-18-23-42(45)46-37-28-30-43(6)36(32-37)24-25-38-40-27-26-39(35(5)22-19-20-33(2)3)44(40,7)31-29-41(38)43/h24,33-35,37-41H,8-23,25-32H2,1-7H3

> <PUBCHEM_IUPAC_INCHIKEY>
ILZPADCYIWUDSX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
16.7

> <PUBCHEM_EXACT_MASS>
638.6

> <PUBCHEM_MOLECULAR_FORMULA>
C44H78O2

> <PUBCHEM_MOLECULAR_WEIGHT>
639.106

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)CCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C)CCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
638.6

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
46

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
9

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  3
14  24  3
3  15  3
4  10  3
43  45  3
5  13  3
6  11  3
7  12  3
9  19  3

$$$$
11430304
  -OEChem-03091715332D

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    2.8718   -2.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2752   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3820    0.6478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1251    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4750   -3.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6084   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3605    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -3.1631    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7142    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6712    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6497    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9603    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -3.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9388    3.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2925    3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2151   -2.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9985   -2.5267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1292   -1.1824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9110   -0.1708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6576    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 13 44  1  0  0  0  0
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 14 24  1  6  0  0  0
 14 46  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
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 21 59  1  0  0  0  0
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 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
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 30 76  1  0  0  0  0
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 31 78  1  0  0  0  0
 31 79  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11430304

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
693

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiDSCAAAAAAgAAAACAAAAAgAAAIAAQACAAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3R,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(3R,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-20,23-27H,7-9,11-18H2,1-6H3/t20-,23-,24+,25-,26+,27+,28+,29-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XUGISPSHIFXEHZ-GPJXBBLFSA-N

> <PUBCHEM_XLOGP3_AA>
9.1

> <PUBCHEM_EXACT_MASS>
428.365

> <PUBCHEM_MOLECULAR_FORMULA>
C29H48O2

> <PUBCHEM_MOLECULAR_WEIGHT>
428.701

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@H](C4)OC(=O)C)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
428.365

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  6
14  24  6
3  15  5
4  32  6
5  33  5
6  34  6
7  35  6
9  19  5

$$$$
70699296
  -OEChem-03091715332D

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   21.4046   -1.6556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3103   -1.6556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7041   -2.3500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2765    5.2581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1091    6.0374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3950   -2.6239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3136    4.9925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8376    4.2561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5739    3.7802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5097    6.5797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6771    5.8004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9128    6.9516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7454    7.7308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9914   -3.1949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5037    7.3931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9914   -5.4349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885   -5.6249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5911    8.7446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1914    9.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5861    8.3794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1101    7.6430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   18.4110    9.1252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2594   -3.1949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   16.7919   -2.8400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9948   -2.8400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885   -6.6249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933   -5.9349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3967   -4.2898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1938   -4.2898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3278   -2.8400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5307   -2.8400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6647   -4.2898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4617   -4.2898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5957   -2.8400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7987   -2.8400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9326   -4.2898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8637   -2.8400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666   -2.8400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006   -4.2898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976   -4.2898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 39112  1  0  0  0  0
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 60149  1  0  0  0  0
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 61150  1  0  0  0  0
 61151  1  0  0  0  0
 62152  1  0  0  0  0
 62153  1  0  0  0  0
 62154  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70699296

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1430

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
27

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OAAAAAAAAAAAAAAAAAAAAYAAAAA0YIEAAAAAAGCAAAAAGgAACAAADxSwgAMCCAAABgCIAiDSCAAAAAAgAAAICAEAAAgREBIAAQAiQAAFwAAPAAPI6PyPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl (13Z,16Z,19Z)-docosa-13,16,19-trienoate

> <PUBCHEM_IUPAC_CAS_NAME>
(13Z,16Z,19Z)-docosa-13,16,19-trienoic acid [(3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-2-oxanyl]methyl ester

> <PUBCHEM_IUPAC_NAME>
[(3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (13Z,16Z,19Z)-docosa-13,16,19-trienoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-tris(oxidanyl)oxan-2-yl]methyl (13Z,16Z,19Z)-docosa-13,16,19-trienoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(13Z,16Z,19Z)-docosa-13,16,19-trienoic acid [(3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C55H92O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-49(56)60-39-48-50(57)51(58)52(59)53(62-48)61-43-34-36-54(5)42(38-43)30-31-44-46-33-32-45(41(4)28-26-27-40(2)3)55(46,6)37-35-47(44)54/h8-9,11-12,14-15,30,40-41,43-48,50-53,57-59H,7,10,13,16-29,31-39H2,1-6H3/b9-8-,12-11-,15-14-/t41-,43+,44+,45-,46+,47+,48?,50-,51?,52?,53-,54+,55-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ASYWENANEAHDCX-CWMYPWPGSA-N

> <PUBCHEM_XLOGP3_AA>
15.2

> <PUBCHEM_EXACT_MASS>
864.684

> <PUBCHEM_MOLECULAR_FORMULA>
C55H92O7

> <PUBCHEM_MOLECULAR_WEIGHT>
865.334

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC=CCC=CCC=CCCCCCCCCCCCC(=O)OCC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5C(C)CCCC(C)C)C)C)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC/C=C\C/C=C\C/C=C\CCCCCCCCCCCC(=O)OCC1[C@H](C(C([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@H]4CC=C3C2)CC[C@@H]5[C@H](C)CCCC(C)C)C)C)O)O)O

> <PUBCHEM_CACTVS_TPSA>
105

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
864.684

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
62

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
28  1  5
32  1  5
10  64  5
11  65  6
12  66  6
14  24  5
19  29  6
34  3  3
38  40  3
35  4  3
39  5  6
8  20  5
9  63  6

$$$$
70699295
  -OEChem-03091715332D

156160  0     1  0  0  0  0  0999 V2000
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   18.1254   -2.8749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8574   -4.8749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1254   -5.8749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933   -4.8749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273   -3.3749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613   -1.8749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8867    3.3220    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.7547    2.8253    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.7585    1.8253    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.8944    1.3220    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.0922    4.2946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.0226    2.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8824    0.2804    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.4891    3.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0265    1.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0805    4.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6705    1.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4215    5.0363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.0188    3.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7824   -0.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9325   -0.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
70699295

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1390

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
28

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OAAAAAAAAAAAAAAAAAAAAYAAAAA0YIEAAAAAAGCAAAAAGgAACAAADxSwgAMCCAAABgCIAiDSCAAAAAAgAAAICAEAAAgREBIAAQAiQAAFwAAPAAPI6PyPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl (13Z,16Z)-docosa-13,16-dienoate

> <PUBCHEM_IUPAC_CAS_NAME>
(13Z,16Z)-docosa-13,16-dienoic acid [(3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-2-oxanyl]methyl ester

> <PUBCHEM_IUPAC_NAME>
[(3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (13Z,16Z)-docosa-13,16-dienoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-tris(oxidanyl)oxan-2-yl]methyl (13Z,16Z)-docosa-13,16-dienoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(13Z,16Z)-docosa-13,16-dienoic acid [(3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C55H94O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-49(56)60-39-48-50(57)51(58)52(59)53(62-48)61-43-34-36-54(5)42(38-43)30-31-44-46-33-32-45(41(4)28-26-27-40(2)3)55(46,6)37-35-47(44)54/h11-12,14-15,30,40-41,43-48,50-53,57-59H,7-10,13,16-29,31-39H2,1-6H3/b12-11-,15-14-/t41-,43+,44+,45-,46+,47+,48?,50-,51?,52?,53-,54+,55-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RUPNKWKJFAUQOI-UTSTVLBESA-N

> <PUBCHEM_XLOGP3_AA>
15.9

> <PUBCHEM_EXACT_MASS>
866.7

> <PUBCHEM_MOLECULAR_FORMULA>
C55H94O7

> <PUBCHEM_MOLECULAR_WEIGHT>
867.35

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC=CCC=CCCCCCCCCCCCC(=O)OCC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5C(C)CCCC(C)C)C)C)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OCC1[C@H](C(C([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@H]4CC=C3C2)CC[C@@H]5[C@H](C)CCCC(C)C)C)C)O)O)O

> <PUBCHEM_CACTVS_TPSA>
105

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
866.7

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
62

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
28  1  5
32  1  5
10  64  5
11  65  6
12  66  6
14  24  5
19  29  6
34  3  3
38  40  3
35  4  3
39  5  6
8  20  5
9  63  6

$$$$
70699294
  -OEChem-03091715332D

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M  END
> <PUBCHEM_COMPOUND_CID>
70699294

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1340

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
29

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OAAAAAAAAAAAAAAAAAAAAYAAAAA0YIEAAAAAAGCAAAAAGgAACAAADxSwgAMCCAAABgCIAiDSCAAAAAAgAAAICAEAAAgREBIAAQAiQAAFwAAPAAPI6PyPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl (Z)-docos-13-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-13-docosenoic acid [(3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-2-oxanyl]methyl ester

> <PUBCHEM_IUPAC_NAME>
[(3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-docos-13-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-tris(oxidanyl)oxan-2-yl]methyl (Z)-docos-13-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-docos-13-enoic acid [(3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C55H96O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-49(56)60-39-48-50(57)51(58)52(59)53(62-48)61-43-34-36-54(5)42(38-43)30-31-44-46-33-32-45(41(4)28-26-27-40(2)3)55(46,6)37-35-47(44)54/h14-15,30,40-41,43-48,50-53,57-59H,7-13,16-29,31-39H2,1-6H3/b15-14-/t41-,43+,44+,45-,46+,47+,48?,50-,51?,52?,53-,54+,55-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OWEPGXIQRKLGHT-WMWHDFODSA-N

> <PUBCHEM_XLOGP3_AA>
16.6

> <PUBCHEM_EXACT_MASS>
868.716

> <PUBCHEM_MOLECULAR_FORMULA>
C55H96O7

> <PUBCHEM_MOLECULAR_WEIGHT>
869.366

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCC=CCCCCCCCCCCCC(=O)OCC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5C(C)CCCC(C)C)C)C)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OCC1[C@H](C(C([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@H]4CC=C3C2)CC[C@@H]5[C@H](C)CCCC(C)C)C)C)O)O)O

> <PUBCHEM_CACTVS_TPSA>
105

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
868.716

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
62

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
28  1  5
32  1  5
10  64  5
11  65  6
12  66  6
14  24  5
19  29  6
34  3  3
38  40  3
35  4  3
39  5  6
8  20  5
9  63  6

$$$$
70699293
  -OEChem-03091715332D

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   19.6725   -1.6556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5783   -1.6556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9721   -2.3500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5444    5.2581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3771    6.0374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6629   -2.6239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5815    4.9925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1055    4.2561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8419    3.7802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7776    6.5797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9450    5.8004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1807    6.9516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0134    7.7308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7963   -4.1249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5461    8.4430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2594   -5.4349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564   -5.6249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8541    8.3794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3781    7.6430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1145    7.1670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8590    8.7446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4593    9.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6789    9.1252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273   -3.1949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904   -4.5049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1254   -5.9349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0598   -2.8400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2628   -2.8400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564   -6.6249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613   -5.9349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6647   -4.2898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4617   -4.2898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5957   -2.8400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7987   -2.8400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9326   -4.2898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7297   -4.2898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637   -2.8400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666   -2.8400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006   -4.2898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976   -4.2898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316   -2.8400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346   -2.8400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685   -4.2898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656   -4.2898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -2.8400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -2.8400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -4.2898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8660   -3.5049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0135   -4.7072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -6.6249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -6.9226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150   -6.2323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5380   -8.6249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 28  1  1  1  0  0  0
 32  1  1  1  0  0  0
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 39  5  1  6  0  0  0
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 33 37  1  0  0  0  0
 33100  1  0  0  0  0
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 34101  1  0  0  0  0
 35 39  1  0  0  0  0
 35102  1  0  0  0  0
 36106  1  0  0  0  0
 36107  1  0  0  0  0
 36108  1  0  0  0  0
 37103  1  0  0  0  0
 37104  1  0  0  0  0
 37105  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38109  1  0  0  0  0
 39110  1  0  0  0  0
 40112  1  0  0  0  0
 40113  1  0  0  0  0
 41 42  1  0  0  0  0
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 42116  1  0  0  0  0
 42117  1  0  0  0  0
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 43118  1  0  0  0  0
 43119  1  0  0  0  0
 44 45  1  0  0  0  0
 44120  1  0  0  0  0
 44121  1  0  0  0  0
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 45122  1  0  0  0  0
 45123  1  0  0  0  0
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 46124  1  0  0  0  0
 46125  1  0  0  0  0
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 47126  1  0  0  0  0
 47127  1  0  0  0  0
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 48128  1  0  0  0  0
 48129  1  0  0  0  0
 49 50  1  0  0  0  0
 49130  1  0  0  0  0
 49131  1  0  0  0  0
 50 51  1  0  0  0  0
 50132  1  0  0  0  0
 50133  1  0  0  0  0
 51 52  2  0  0  0  0
 51134  1  0  0  0  0
 52 53  1  0  0  0  0
 52135  1  0  0  0  0
 53 54  1  0  0  0  0
 53136  1  0  0  0  0
 53137  1  0  0  0  0
 54 55  2  0  0  0  0
 54138  1  0  0  0  0
 55 56  1  0  0  0  0
 55139  1  0  0  0  0
 56 57  1  0  0  0  0
 56140  1  0  0  0  0
 56141  1  0  0  0  0
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 57142  1  0  0  0  0
 58 59  1  0  0  0  0
 58143  1  0  0  0  0
 59 60  1  0  0  0  0
 59144  1  0  0  0  0
 59145  1  0  0  0  0
 60146  1  0  0  0  0
 60147  1  0  0  0  0
 60148  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70699293

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1400

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
25

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OAAAAAAAAAAAAAAAAAAAAYAAAAA0YIEAAAAAAGCAAAAAGgAACAAADxSwgAMCCAAABgCIAiDSCAAAAAAgAAAICAEAAAgREBIAAQAiQAAFwAAPAAPI6PyPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl (11Z,14Z,17Z)-icosa-11,14,17-trienoate

> <PUBCHEM_IUPAC_CAS_NAME>
(11Z,14Z,17Z)-eicosa-11,14,17-trienoic acid [(3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-2-oxanyl]methyl ester

> <PUBCHEM_IUPAC_NAME>
[(3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (11Z,14Z,17Z)-icosa-11,14,17-trienoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-tris(oxidanyl)oxan-2-yl]methyl (11Z,14Z,17Z)-icosa-11,14,17-trienoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(11Z,14Z,17Z)-eicosa-11,14,17-trienoic acid [(3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C53H88O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-47(54)58-37-46-48(55)49(56)50(57)51(60-46)59-41-32-34-52(5)40(36-41)28-29-42-44-31-30-43(39(4)26-24-25-38(2)3)53(44,6)35-33-45(42)52/h8-9,11-12,14-15,28,38-39,41-46,48-51,55-57H,7,10,13,16-27,29-37H2,1-6H3/b9-8-,12-11-,15-14-/t39-,41+,42+,43-,44+,45+,46?,48-,49?,50?,51-,52+,53-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LXSBBLIERRVBAO-NGYSZJFFSA-N

> <PUBCHEM_XLOGP3_AA>
14.2

> <PUBCHEM_EXACT_MASS>
836.653

> <PUBCHEM_MOLECULAR_FORMULA>
C53H88O7

> <PUBCHEM_MOLECULAR_WEIGHT>
837.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC=CCC=CCC=CCCCCCCCCCC(=O)OCC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5C(C)CCCC(C)C)C)C)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OCC1[C@H](C(C([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@H]4CC=C3C2)CC[C@@H]5[C@H](C)CCCC(C)C)C)C)O)O)O

> <PUBCHEM_CACTVS_TPSA>
105

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
836.653

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
60

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
28  1  5
32  1  5
10  62  5
11  63  6
12  64  6
14  24  5
19  29  6
34  3  3
38  40  3
35  4  3
39  5  6
8  20  5
9  61  6

$$$$
70699292
  -OEChem-03091715332D

150154  0     1  0  0  0  0  0999 V2000
   18.1254   -2.8749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933   -2.8749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1254   -4.8749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933   -5.8749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613   -4.8749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -3.3749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -1.8749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1547    3.3220    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.0226    2.8253    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.0265    1.8253    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1624    1.3220    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3601    4.2946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.2906    2.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1503    0.2804    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.7570    3.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2944    1.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3484    4.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9384    1.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6894    5.0363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.2867    3.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0504   -0.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2004   -0.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9504    0.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2862    0.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0629   -1.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1879   -1.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9964    5.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1254   -1.8749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7117    4.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3257    6.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
70699292

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1360

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
26

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OAAAAAAAAAAAAAAAAAAAAYAAAAA0YIEAAAAAAGCAAAAAGgAACAAADxSwgAMCCAAABgCIAiDSCAAAAAAgAAAICAEAAAgREBIAAQAiQAAFwAAPAAPI6PyPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl (11Z,14Z)-icosa-11,14-dienoate

> <PUBCHEM_IUPAC_CAS_NAME>
(11Z,14Z)-eicosa-11,14-dienoic acid [(3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-2-oxanyl]methyl ester

> <PUBCHEM_IUPAC_NAME>
[(3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (11Z,14Z)-icosa-11,14-dienoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-tris(oxidanyl)oxan-2-yl]methyl (11Z,14Z)-icosa-11,14-dienoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(11Z,14Z)-eicosa-11,14-dienoic acid [(3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C53H90O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-47(54)58-37-46-48(55)49(56)50(57)51(60-46)59-41-32-34-52(5)40(36-41)28-29-42-44-31-30-43(39(4)26-24-25-38(2)3)53(44,6)35-33-45(42)52/h11-12,14-15,28,38-39,41-46,48-51,55-57H,7-10,13,16-27,29-37H2,1-6H3/b12-11-,15-14-/t39-,41+,42+,43-,44+,45+,46?,48-,49?,50?,51-,52+,53-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VSVYBLHETNPZQP-WVPRVPJZSA-N

> <PUBCHEM_XLOGP3_AA>
14.8

> <PUBCHEM_EXACT_MASS>
838.669

> <PUBCHEM_MOLECULAR_FORMULA>
C53H90O7

> <PUBCHEM_MOLECULAR_WEIGHT>
839.296

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC=CCC=CCCCCCCCCCC(=O)OCC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5C(C)CCCC(C)C)C)C)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OCC1[C@H](C(C([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@H]4CC=C3C2)CC[C@@H]5[C@H](C)CCCC(C)C)C)C)O)O)O

> <PUBCHEM_CACTVS_TPSA>
105

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
838.669

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
60

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
28  1  5
32  1  5
10  62  5
11  63  6
12  64  6
14  24  5
19  29  6
34  3  3
38  40  3
35  4  3
39  5  6
8  20  5
9  61  6

$$$$
70699291
  -OEChem-03091715332D

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 60152  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70699291

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1310

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
27

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OAAAAAAAAAAAAAAAAAAAAYAAAAA0YIEAAAAAAGCAAAAAGgAACAAADxSwgAMCCAAABgCIAiDSCAAAAAAgAAAICAEAAAgREBIAAQAiQAAFwAAPAAPI6PyPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl (Z)-icos-11-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-11-eicosenoic acid [(3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-2-oxanyl]methyl ester

> <PUBCHEM_IUPAC_NAME>
[(3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-icos-11-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-tris(oxidanyl)oxan-2-yl]methyl (Z)-icos-11-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-eicos-11-enoic acid [(3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C53H92O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-47(54)58-37-46-48(55)49(56)50(57)51(60-46)59-41-32-34-52(5)40(36-41)28-29-42-44-31-30-43(39(4)26-24-25-38(2)3)53(44,6)35-33-45(42)52/h14-15,28,38-39,41-46,48-51,55-57H,7-13,16-27,29-37H2,1-6H3/b15-14-/t39-,41+,42+,43-,44+,45+,46?,48-,49?,50?,51-,52+,53-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NSLQLKQKIHUVTB-ONWXTSPRSA-N

> <PUBCHEM_XLOGP3_AA>
15.5

> <PUBCHEM_EXACT_MASS>
840.684

> <PUBCHEM_MOLECULAR_FORMULA>
C53H92O7

> <PUBCHEM_MOLECULAR_WEIGHT>
841.312

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCC=CCCCCCCCCCC(=O)OCC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5C(C)CCCC(C)C)C)C)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCC/C=C\CCCCCCCCCC(=O)OCC1[C@H](C(C([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@H]4CC=C3C2)CC[C@@H]5[C@H](C)CCCC(C)C)C)C)O)O)O

> <PUBCHEM_CACTVS_TPSA>
105

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
840.684

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
60

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
28  1  5
32  1  5
10  62  5
11  63  6
12  64  6
14  24  5
19  29  6
34  3  3
38  40  3
35  4  3
39  5  6
8  20  5
9  61  6

$$$$
70699290
  -OEChem-03091715332D

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M  END
> <PUBCHEM_COMPOUND_CID>
70699290

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1370

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
23

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OAAAAAAAAAAAAAAAAAAAAYAAAAA0YIEAAAAAAGCAAAAAGgAACAAADxSwgAMCCAAABgCIAiDSCAAAAAAgAAAICAEAAAgREBIAAQAiQAAFwAAPAAPI6PyPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

> <PUBCHEM_IUPAC_CAS_NAME>
(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid [(3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-2-oxanyl]methyl ester

> <PUBCHEM_IUPAC_NAME>
[(3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-tris(oxidanyl)oxan-2-yl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid [(3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C51H84O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-45(52)56-35-44-46(53)47(54)48(55)49(58-44)57-39-30-32-50(5)38(34-39)26-27-40-42-29-28-41(37(4)24-22-23-36(2)3)51(42,6)33-31-43(40)50/h8-9,11-12,14-15,26,36-37,39-44,46-49,53-55H,7,10,13,16-25,27-35H2,1-6H3/b9-8-,12-11-,15-14-/t37-,39+,40+,41-,42+,43+,44?,46-,47?,48?,49-,50+,51-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QCWFLJOTKUMHFD-MLTWNRDYSA-N

> <PUBCHEM_XLOGP3_AA>
13.1

> <PUBCHEM_EXACT_MASS>
808.622

> <PUBCHEM_MOLECULAR_FORMULA>
C51H84O7

> <PUBCHEM_MOLECULAR_WEIGHT>
809.226

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC=CCC=CCC=CCCCCCCCC(=O)OCC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5C(C)CCCC(C)C)C)C)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC1[C@H](C(C([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@H]4CC=C3C2)CC[C@@H]5[C@H](C)CCCC(C)C)C)C)O)O)O

> <PUBCHEM_CACTVS_TPSA>
105

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
808.622

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
58

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
28  1  5
32  1  5
10  60  5
11  61  6
12  62  6
14  24  5
19  29  6
34  3  3
38  40  3
35  4  3
39  5  6
8  20  5
9  59  6

$$$$
70699289
  -OEChem-03091715332D

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   17.1648    0.8942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9306    5.0889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3442    3.4004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9483    2.7086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3924    2.9958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5603    3.8081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9514    1.9240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3526    1.2352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2052    4.5955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4853    5.0075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8184    1.2230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4086    1.9081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7670    4.4463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8626    4.3568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0165    4.1266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2467    3.2805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2661    0.3422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8563   -0.3429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7577   -0.0254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8662    1.3195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0184    1.0958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2421    0.2480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5467   -1.9100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9405   -1.2156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8462   -1.2156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2400   -1.9100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8124    5.6981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6450    6.4774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9309   -2.1839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8495    5.4325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3735    4.6961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1098    4.2202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0456    7.0197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2130    6.2404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4487    7.3916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2813    8.1708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273   -2.7549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8141    8.8831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273   -4.9949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -5.1849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1220    8.8194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6460    8.0830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1270    9.1846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3824    7.6070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7273    9.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9469    9.5652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -2.7549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -4.0649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933   -5.4949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3278   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5307   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -6.1849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -5.4949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9326   -3.8498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7297   -3.8498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006   -3.8498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976   -3.8498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685   -3.8498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656   -3.8498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5335   -3.8498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8660   -3.0649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150   -4.9575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -4.2672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.5649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.1849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -6.4826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150   -5.7923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -7.2672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909   -7.9575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -7.9826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6584   -8.7672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569   -9.4575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250   -9.9118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -9.6849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450   -8.8380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 28  1  1  1  0  0  0
 32  1  1  1  0  0  0
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 39  5  1  6  0  0  0
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 35100  1  0  0  0  0
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 36105  1  0  0  0  0
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 37101  1  0  0  0  0
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 39108  1  0  0  0  0
 40110  1  0  0  0  0
 40111  1  0  0  0  0
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 42114  1  0  0  0  0
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 46122  1  0  0  0  0
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 47124  1  0  0  0  0
 47125  1  0  0  0  0
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 48126  1  0  0  0  0
 48127  1  0  0  0  0
 49 50  2  0  0  0  0
 49128  1  0  0  0  0
 50 51  1  0  0  0  0
 50129  1  0  0  0  0
 51 52  1  0  0  0  0
 51130  1  0  0  0  0
 51131  1  0  0  0  0
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 53 54  1  0  0  0  0
 53133  1  0  0  0  0
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 54134  1  0  0  0  0
 54135  1  0  0  0  0
 55 56  1  0  0  0  0
 55136  1  0  0  0  0
 55137  1  0  0  0  0
 56 57  1  0  0  0  0
 56138  1  0  0  0  0
 56139  1  0  0  0  0
 57 58  1  0  0  0  0
 57140  1  0  0  0  0
 57141  1  0  0  0  0
 58142  1  0  0  0  0
 58143  1  0  0  0  0
 58144  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70699289

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1320

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
24

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OAAAAAAAAAAAAAAAAAAAAYAAAAA0YIEAAAAAAGCAAAAAGgAACAAADxSwgAMCCAAABgCIAiDSCAAAAAAgAAAICAEAAAgREBIAAQAiQAAFwAAPAAPI6PyPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate

> <PUBCHEM_IUPAC_CAS_NAME>
(9Z,12Z)-octadeca-9,12-dienoic acid [(3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-2-oxanyl]methyl ester

> <PUBCHEM_IUPAC_NAME>
[(3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-tris(oxidanyl)oxan-2-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(9Z,12Z)-octadeca-9,12-dienoic acid [(3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C51H86O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-45(52)56-35-44-46(53)47(54)48(55)49(58-44)57-39-30-32-50(5)38(34-39)26-27-40-42-29-28-41(37(4)24-22-23-36(2)3)51(42,6)33-31-43(40)50/h11-12,14-15,26,36-37,39-44,46-49,53-55H,7-10,13,16-25,27-35H2,1-6H3/b12-11-,15-14-/t37-,39+,40+,41-,42+,43+,44?,46-,47?,48?,49-,50+,51-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JALRWYVGDVPEFZ-KDDXWPPSSA-N

> <PUBCHEM_XLOGP3_AA>
13.8

> <PUBCHEM_EXACT_MASS>
810.637

> <PUBCHEM_MOLECULAR_FORMULA>
C51H86O7

> <PUBCHEM_MOLECULAR_WEIGHT>
811.242

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC=CCC=CCCCCCCCC(=O)OCC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5C(C)CCCC(C)C)C)C)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC1[C@H](C(C([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@H]4CC=C3C2)CC[C@@H]5[C@H](C)CCCC(C)C)C)C)O)O)O

> <PUBCHEM_CACTVS_TPSA>
105

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
810.637

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
58

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
28  1  5
32  1  5
10  60  5
11  61  6
12  62  6
14  24  5
19  29  6
34  3  3
38  40  3
35  4  3
39  5  6
8  20  5
9  59  6

$$$$
70699288
  -OEChem-03091715332D

146150  0     1  0  0  0  0  0999 V2000
   18.4545   -2.8749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224   -2.8749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4545   -4.8749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224   -5.8749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904   -4.8749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -3.3749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -1.8749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4837    3.3220    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3517    2.8253    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3555    1.8253    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.4915    1.3220    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.6892    4.2946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
70699288

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1280

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
25

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OAAAAAAAAAAAAAAAAAAAAYAAAAA0YIEAAAAAAGCAAAAAGgAACAAADxSwgAMCCAAABgCIAiDSCAAAAAAgAAAICAEAAAgREBIAAQAiQAAFwAAPAAPI6PyPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl (Z)-octadec-9-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-9-octadecenoic acid [(3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-2-oxanyl]methyl ester

> <PUBCHEM_IUPAC_NAME>
[(3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-octadec-9-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-tris(oxidanyl)oxan-2-yl]methyl (Z)-octadec-9-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-octadec-9-enoic acid [(3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C51H88O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-45(52)56-35-44-46(53)47(54)48(55)49(58-44)57-39-30-32-50(5)38(34-39)26-27-40-42-29-28-41(37(4)24-22-23-36(2)3)51(42,6)33-31-43(40)50/h14-15,26,36-37,39-44,46-49,53-55H,7-13,16-25,27-35H2,1-6H3/b15-14-/t37-,39+,40+,41-,42+,43+,44?,46-,47?,48?,49-,50+,51-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DDMRUBMQFNAWDK-IYMBPQCISA-N

> <PUBCHEM_XLOGP3_AA>
14.4

> <PUBCHEM_EXACT_MASS>
812.653

> <PUBCHEM_MOLECULAR_FORMULA>
C51H88O7

> <PUBCHEM_MOLECULAR_WEIGHT>
813.258

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCC=CCCCCCCCC(=O)OCC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5C(C)CCCC(C)C)C)C)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCC/C=C\CCCCCCCC(=O)OCC1[C@H](C(C([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@H]4CC=C3C2)CC[C@@H]5[C@H](C)CCCC(C)C)C)C)O)O)O

> <PUBCHEM_CACTVS_TPSA>
105

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
812.653

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
58

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
28  1  5
32  1  5
10  60  5
11  61  6
12  62  6
14  24  5
19  29  6
34  3  3
38  40  3
35  4  3
39  5  6
8  20  5
9  59  6

$$$$
46782012
  -OEChem-03091715332D

 72 75  0     1  0  0  0  0  0999 V2000
    2.0000   -4.0972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -1.0448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -2.0448    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -2.5448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -2.0448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393   -0.7401    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -0.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -2.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -2.5517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6610   -1.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229   -1.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -3.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    0.2104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -0.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -3.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -1.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -4.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587   -1.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    0.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -4.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9821    0.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -2.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -3.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9391    1.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9176    1.5734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2283    2.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1951    3.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1788    2.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -2.8901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -2.9642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972   -1.6198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1790   -0.6082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -2.9165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -2.6588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490   -0.4622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504   -1.1525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -1.9596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -1.1301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -4.1667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -3.4708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0433    0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131   -0.0448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.5752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731   -0.0448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324   -1.5209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343   -1.5056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6475   -4.7341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787   -1.5565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635   -0.9317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388   -1.5469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6490   -0.2030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2423    0.3293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4103   -4.6190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2085   -4.6159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4436    1.3688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5681    1.4162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5207    0.5407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -1.9303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -2.6169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9186    1.9868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3253    1.4545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9382    0.9537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5315    1.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6390    2.7165    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   12.7681    2.0206    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   11.9862    1.6239    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   12.5614    2.7011    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   11.1746    4.1430    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   11.8148    3.5439    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   10.5755    3.5028    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
  1 23  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  1  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 29  1  6  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 30  1  1  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 31  1  6  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 32  1  6  0  0  0
  7 10  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 11  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  1  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 17  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 19  1  0  0  0  0
 13 21  1  6  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 17  2  0  0  0  0
 15 20  1  0  0  0  0
 16 22  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 24  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 23  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 23  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 24 25  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 25 26  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 66  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 27 72  1  0  0  0  0
 28 67  1  0  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
M  ISO  7  66   2  67   2  68   2  69   2  70   2  71   2  72   2
M  END
> <PUBCHEM_COMPOUND_CID>
46782012

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
630

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADwSAgAACAAAAAACIAqBSAAAAAAAgAAAACAEAAAgAABIAAQAAAAAAgAAIAAMIiMCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(1R)-5,6,6,6-tetradeuterio-1-methyl-5-(trideuteriomethyl)hexyl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6,7,7,7-tetradeuterio-6-(trideuteriomethyl)heptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_NAME>
(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6,7,7,7-tetradeuterio-6-(trideuteriomethyl)heptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6,7,7,7-tetradeuterio-6-(trideuteriomethyl)heptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(1R)-5,6,6,6-tetradeuterio-1-methyl-5-(trideuteriomethyl)hexyl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,22-25H,6-8,10-17H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1/i1D3,2D3,18D

> <PUBCHEM_IUPAC_INCHIKEY>
GGCLNOIGPMGLDB-CDQVJRDZSA-N

> <PUBCHEM_XLOGP3_AA>
8.2

> <PUBCHEM_EXACT_MASS>
391.383

> <PUBCHEM_MOLECULAR_FORMULA>
C27H44O

> <PUBCHEM_MOLECULAR_WEIGHT>
391.691

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(=O)C4)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
[2H]C([2H])([2H])C([2H])(CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCC(=O)C4)C)C)C([2H])([2H])[2H]

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
391.383

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
7

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  21  6
2  14  5
3  29  6
4  30  5
5  31  6
6  32  6
9  18  5

$$$$
13288063
  -OEChem-03091715332D

 76 79  0     1  0  0  0  0  0999 V2000
    2.5357   -3.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -0.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -1.6074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -2.1074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -1.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750   -0.3027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -2.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    0.6478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -3.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9793    1.8062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    1.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    0.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    2.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    1.8919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1781    2.4998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8704    2.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3492    3.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6147    3.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5577    4.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6821    4.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6347    3.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5965   -0.0671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3957    0.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 22  1  1  1  0  0  0
  1 67  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  1  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 31  1  6  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 32  1  1  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
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 14 48  1  0  0  0  0
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 16 20  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
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 26 29  1  0  0  0  0
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 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
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 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13288063

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
725

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-4-isopropyl-1-methyl-hexa-4,5-dienyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-propan-2-ylhepta-5,6-dien-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-propan-2-ylhepta-5,6-dien-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-propan-2-ylhepta-5,6-dien-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-4-isopropyl-1-methyl-hexa-4,5-dienyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-20,23-27,30H,1,8-9,11-18H2,2-6H3/t20-,23+,24+,25-,26+,27+,28+,29-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FNCTWJAIYWHSQR-VEVYEIKRSA-N

> <PUBCHEM_XLOGP3_AA>
8.2

> <PUBCHEM_EXACT_MASS>
410.355

> <PUBCHEM_MOLECULAR_FORMULA>
C29H46O

> <PUBCHEM_MOLECULAR_WEIGHT>
410.686

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(=C=C)CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCC(=C=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
410.355

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
22  1  5
13  23  6
2  14  5
3  31  6
4  32  5
5  33  6
6  34  6
8  18  5

$$$$
86511
  -OEChem-03091715332D

129132  0     1  0  0  0  0  0999 V2000
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    2.0000   -3.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8034   -2.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   19.5850   -2.1795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 32 33  1  0  0  0  0
 32 95  1  0  0  0  0
 32 96  1  0  0  0  0
 33 34  1  0  0  0  0
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 34 35  1  0  0  0  0
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 34100  1  0  0  0  0
 35 36  1  0  0  0  0
 35101  1  0  0  0  0
 35102  1  0  0  0  0
 36 37  1  0  0  0  0
 36103  1  0  0  0  0
 36104  1  0  0  0  0
 37 38  1  0  0  0  0
 37105  1  0  0  0  0
 37106  1  0  0  0  0
 38 39  1  0  0  0  0
 38107  1  0  0  0  0
 38108  1  0  0  0  0
 39 40  1  0  0  0  0
 39109  1  0  0  0  0
 39110  1  0  0  0  0
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 41112  1  0  0  0  0
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 42113  1  0  0  0  0
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 43115  1  0  0  0  0
 43116  1  0  0  0  0
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 45119  1  0  0  0  0
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 46121  1  0  0  0  0
 46122  1  0  0  0  0
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 47123  1  0  0  0  0
 47124  1  0  0  0  0
 48 49  1  0  0  0  0
 48125  1  0  0  0  0
 48126  1  0  0  0  0
 49127  1  0  0  0  0
 49128  1  0  0  0  0
 49129  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
86511

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1010

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
24

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiBCCAAAAAAgAAAICAAAAAgQAAIAAQAgAAAEwAAMAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octadec-9-enyl carbonate

> <PUBCHEM_IUPAC_CAS_NAME>
carbonic acid [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octadec-9-enyl ester

> <PUBCHEM_IUPAC_NAME>
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octadec-9-enyl carbonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octadec-9-enyl carbonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
carbonic acid [17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octadec-9-enyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C46H80O3/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-34-48-44(47)49-39-30-32-45(5)38(35-39)26-27-40-42-29-28-41(37(4)25-23-24-36(2)3)46(42,6)33-31-43(40)45/h14-15,26,36-37,39-43H,7-13,16-25,27-35H2,1-6H3

> <PUBCHEM_IUPAC_INCHIKEY>
XMPIMLRYNVGZIA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
17.4

> <PUBCHEM_EXACT_MASS>
680.611

> <PUBCHEM_MOLECULAR_FORMULA>
C46H80O3

> <PUBCHEM_MOLECULAR_WEIGHT>
681.143

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCC=CCCCCCCCCOC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCC=CCCCCCCCCOC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
35.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
680.611

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
49

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
8

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  20  3
15  64  3
24  80  3
4  16  3
40  41  1
5  50  3
6  51  3
7  52  3
8  53  3

$$$$
65094
  -OEChem-03091715332D

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    5.2993   -0.6614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -1.2766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -4.3486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -4.3455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8004   -2.3466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848    0.0673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    0.5997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -3.9501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    1.6392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    1.6866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    0.8110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    2.2572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    1.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4739    1.2241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0672    1.7564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0061    3.6942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2242    3.2975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5219    1.8943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3039    2.2910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6209    2.5156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9072    3.0729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6814    3.8726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 23  1  1  1  0  0  0
  1 66  1  0  0  0  0
  2 27  1  0  0  0  0
  2 75  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 30  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 31  1  1  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 32  1  6  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 33  1  6  0  0  0
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  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  1  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 18  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  6  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 23  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 23  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 25  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 25 26  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 26 27  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 28 74  1  0  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 29 73  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65094

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
636

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAAD1SggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-5-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-6-oxidanyl-heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-5-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O2/c1-18(7-6-14-25(2,3)29)22-10-11-23-21-9-8-19-17-20(28)12-15-26(19,4)24(21)13-16-27(22,23)5/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3/t18-,20+,21+,22-,23+,24+,26+,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
INBGSXNNRGWLJU-ZHHJOTBYSA-N

> <PUBCHEM_XLOGP3_AA>
6.8

> <PUBCHEM_EXACT_MASS>
402.35

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O2

> <PUBCHEM_MOLECULAR_WEIGHT>
402.663

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCCC(C)(C)O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
402.35

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  5
14  24  6
3  15  5
4  30  6
5  31  5
6  32  6
7  33  6
9  19  5

$$$$
70699287
  -OEChem-03091715332D

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 56136  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70699287

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1340

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
21

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OAAAAAAAAAAAAAAAAAAAAYAAAAA0YIEAAAAAAGCAAAAAGgAACAAADxSwgAMCCAAABgCIAiDSCAAAAAAgAAAICAEAAAgREBIAAQAiQAAFwAAPAAPI6PyPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate

> <PUBCHEM_IUPAC_CAS_NAME>
(7Z,10Z,13Z)-hexadeca-7,10,13-trienoic acid [(3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-2-oxanyl]methyl ester

> <PUBCHEM_IUPAC_NAME>
[(3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-tris(oxidanyl)oxan-2-yl]methyl (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(7Z,10Z,13Z)-hexadeca-7,10,13-trienoic acid [(3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C49H80O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-43(50)54-33-42-44(51)45(52)46(53)47(56-42)55-37-28-30-48(5)36(32-37)24-25-38-40-27-26-39(35(4)22-20-21-34(2)3)49(40,6)31-29-41(38)48/h8-9,11-12,14-15,24,34-35,37-42,44-47,51-53H,7,10,13,16-23,25-33H2,1-6H3/b9-8-,12-11-,15-14-/t35-,37+,38+,39-,40+,41+,42?,44-,45?,46?,47-,48+,49-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WPNCUXCGKMDNFD-MBDARLAJSA-N

> <PUBCHEM_XLOGP3_AA>
12

> <PUBCHEM_EXACT_MASS>
780.59

> <PUBCHEM_MOLECULAR_FORMULA>
C49H80O7

> <PUBCHEM_MOLECULAR_WEIGHT>
781.172

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC=CCC=CCC=CCCCCCC(=O)OCC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5C(C)CCCC(C)C)C)C)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC/C=C\C/C=C\C/C=C\CCCCCC(=O)OCC1[C@H](C(C([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@H]4CC=C3C2)CC[C@@H]5[C@H](C)CCCC(C)C)C)C)O)O)O

> <PUBCHEM_CACTVS_TPSA>
105

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
780.59

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
56

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
28  1  5
32  1  5
10  58  5
11  59  6
12  60  6
14  24  5
19  29  6
34  3  3
38  40  3
35  4  3
39  5  6
8  20  5
9  57  6

$$$$
70699286
  -OEChem-03091715332D

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   13.6205    1.2352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4732    4.5955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7533    5.0075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0863    1.2230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6766    1.9081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0350    4.4463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1305    4.3568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2845    4.1266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5147    3.2805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5340    0.3422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1243   -0.3429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0257   -0.0254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1342    1.3195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2864    1.0958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5101    0.2480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8146   -1.9100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2084   -1.2156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1142   -1.2156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5080   -1.9100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0803    5.6981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9130    6.4774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1238   -2.1839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1174    5.4325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6414    4.6961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3778    4.2202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3135    7.0197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4809    6.2404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7166    7.3916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    8.1708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3322   -3.6849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1041    8.5534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -4.9949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -5.1849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3949    9.1846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9952    9.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2148    9.5652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3900    8.8194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9140    8.0830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6504    7.6070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -2.7549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -4.0649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613   -5.4949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5957   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7987   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -6.1849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -5.4949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006   -3.8498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976   -3.8498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5335   -3.8498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -6.1849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 32  1  1  1  0  0  0
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 37103  1  0  0  0  0
 37104  1  0  0  0  0
 38 39  1  0  0  0  0
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 38105  1  0  0  0  0
 39106  1  0  0  0  0
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 42112  1  0  0  0  0
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 45119  1  0  0  0  0
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 48123  1  0  0  0  0
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 49124  1  0  0  0  0
 49125  1  0  0  0  0
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 51127  1  0  0  0  0
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 52128  1  0  0  0  0
 52129  1  0  0  0  0
 53 54  1  0  0  0  0
 53130  1  0  0  0  0
 53131  1  0  0  0  0
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 54132  1  0  0  0  0
 54133  1  0  0  0  0
 55 56  1  0  0  0  0
 55134  1  0  0  0  0
 55135  1  0  0  0  0
 56136  1  0  0  0  0
 56137  1  0  0  0  0
 56138  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70699286

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1290

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
22

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OAAAAAAAAAAAAAAAAAAAAYAAAAA0YIEAAAAAAGCAAAAAGgAACAAADxSwgAMCCAAABgCIAiDSCAAAAAAgAAAICAEAAAgREBIAAQAiQAAFwAAPAAPI6PyPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl (7Z,10Z)-hexadeca-7,10-dienoate

> <PUBCHEM_IUPAC_CAS_NAME>
(7Z,10Z)-hexadeca-7,10-dienoic acid [(3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-2-oxanyl]methyl ester

> <PUBCHEM_IUPAC_NAME>
[(3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (7Z,10Z)-hexadeca-7,10-dienoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-tris(oxidanyl)oxan-2-yl]methyl (7Z,10Z)-hexadeca-7,10-dienoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(7Z,10Z)-hexadeca-7,10-dienoic acid [(3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C49H82O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-43(50)54-33-42-44(51)45(52)46(53)47(56-42)55-37-28-30-48(5)36(32-37)24-25-38-40-27-26-39(35(4)22-20-21-34(2)3)49(40,6)31-29-41(38)48/h11-12,14-15,24,34-35,37-42,44-47,51-53H,7-10,13,16-23,25-33H2,1-6H3/b12-11-,15-14-/t35-,37+,38+,39-,40+,41+,42?,44-,45?,46?,47-,48+,49-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FTLCGKWDAGBMQT-YGHRRQFWSA-N

> <PUBCHEM_XLOGP3_AA>
12.7

> <PUBCHEM_EXACT_MASS>
782.606

> <PUBCHEM_MOLECULAR_FORMULA>
C49H82O7

> <PUBCHEM_MOLECULAR_WEIGHT>
783.188

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC=CCC=CCCCCCC(=O)OCC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5C(C)CCCC(C)C)C)C)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC/C=C\C/C=C\CCCCCC(=O)OCC1[C@H](C(C([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@H]4CC=C3C2)CC[C@@H]5[C@H](C)CCCC(C)C)C)C)O)O)O

> <PUBCHEM_CACTVS_TPSA>
105

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
782.606

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
56

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
28  1  5
32  1  5
10  58  5
11  59  6
12  60  6
14  24  5
19  29  6
34  3  3
38  40  3
35  4  3
39  5  6
8  20  5
9  57  6

$$$$
70699285
  -OEChem-03091715332D

140144  0     1  0  0  0  0  0999 V2000
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   14.9904   -2.8749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224   -4.8749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904   -5.8749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -4.8749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -3.3749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -1.8749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7517    3.3220    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.6196    2.8253    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.6235    1.8253    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7594    1.3220    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9571    4.2946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8876    2.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7474    0.2804    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.3541    3.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8915    1.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9455    4.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5354    1.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2864    5.0363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.8837    3.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6474   -0.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7974   -0.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.8833    0.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
70699285

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1250

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
23

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OAAAAAAAAAAAAAAAAAAAAYAAAAA0YIEAAAAAAGCAAAAAGgAACAAADxSwgAMCCAAABgCIAiDSCAAAAAAgAAAICAEAAAgREBIAAQAiQAAFwAAPAAPI6PyPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl (Z)-hexadec-7-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-7-hexadecenoic acid [(3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-2-oxanyl]methyl ester

> <PUBCHEM_IUPAC_NAME>
[(3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-hexadec-7-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-tris(oxidanyl)oxan-2-yl]methyl (Z)-hexadec-7-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-hexadec-7-enoic acid [(3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C49H84O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-43(50)54-33-42-44(51)45(52)46(53)47(56-42)55-37-28-30-48(5)36(32-37)24-25-38-40-27-26-39(35(4)22-20-21-34(2)3)49(40,6)31-29-41(38)48/h14-15,24,34-35,37-42,44-47,51-53H,7-13,16-23,25-33H2,1-6H3/b15-14-/t35-,37+,38+,39-,40+,41+,42?,44-,45?,46?,47-,48+,49-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WNSSCKAEMWSMEG-QXJRVPAISA-N

> <PUBCHEM_XLOGP3_AA>
13.4

> <PUBCHEM_EXACT_MASS>
784.622

> <PUBCHEM_MOLECULAR_FORMULA>
C49H84O7

> <PUBCHEM_MOLECULAR_WEIGHT>
785.204

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCC=CCCCCCC(=O)OCC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5C(C)CCCC(C)C)C)C)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCC/C=C\CCCCCC(=O)OCC1[C@H](C(C([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@H]4CC=C3C2)CC[C@@H]5[C@H](C)CCCC(C)C)C)C)O)O)O

> <PUBCHEM_CACTVS_TPSA>
105

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
784.622

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
56

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
28  1  5
32  1  5
10  58  5
11  59  6
12  60  6
14  24  5
19  29  6
34  3  3
38  40  3
35  4  3
39  5  6
8  20  5
9  57  6

$$$$
70699284
  -OEChem-03091715332D

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M  END
> <PUBCHEM_COMPOUND_CID>
70699284

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1300

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
30

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OAAAAAAAAAAAAAAAAAAAAYAAAAA0YIEAAAAAAGCAAAAAGgAACAAADxSwgAMCCAAABgCIAiDSCAAAAAAgAAAACAEAAAgREBIAAQAiQAAFwAAPAAPI6PyPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl docosanoate

> <PUBCHEM_IUPAC_CAS_NAME>
docosanoic acid [(3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-2-oxanyl]methyl ester

> <PUBCHEM_IUPAC_NAME>
[(3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl docosanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-tris(oxidanyl)oxan-2-yl]methyl docosanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
behenic acid [(3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C55H98O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-49(56)60-39-48-50(57)51(58)52(59)53(62-48)61-43-34-36-54(5)42(38-43)30-31-44-46-33-32-45(41(4)28-26-27-40(2)3)55(46,6)37-35-47(44)54/h30,40-41,43-48,50-53,57-59H,7-29,31-39H2,1-6H3/t41-,43+,44+,45-,46+,47+,48?,50-,51?,52?,53-,54+,55-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NVDTXJPPHULIAQ-APBFJQFPSA-N

> <PUBCHEM_XLOGP3_AA>
17.5

> <PUBCHEM_EXACT_MASS>
870.731

> <PUBCHEM_MOLECULAR_FORMULA>
C55H98O7

> <PUBCHEM_MOLECULAR_WEIGHT>
871.382

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCCCCCC(=O)OCC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5C(C)CCCC(C)C)C)C)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCCCCCC(=O)OCC1[C@H](C(C([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@H]4CC=C3C2)CC[C@@H]5[C@H](C)CCCC(C)C)C)C)O)O)O

> <PUBCHEM_CACTVS_TPSA>
105

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
870.731

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
62

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
28  1  5
32  1  5
10  64  5
11  65  6
12  66  6
14  24  5
19  29  6
34  3  3
38  40  3
35  4  3
39  5  6
8  20  5
9  63  6

$$$$
70699283
  -OEChem-03091715332D

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   17.9870   -5.4448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 60153  1  0  0  0  0
 60154  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70699283

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1270

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
28

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OAAAAAAAAAAAAAAAAAAAAYAAAAA0YIEAAAAAAGCAAAAAGgAACAAADxSwgAMCCAAABgCIAiDSCAAAAAAgAAAACAEAAAgREBIAAQAiQAAFwAAPAAPI6PyPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl icosanoate

> <PUBCHEM_IUPAC_CAS_NAME>
eicosanoic acid [(3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-2-oxanyl]methyl ester

> <PUBCHEM_IUPAC_NAME>
[(3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl icosanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-tris(oxidanyl)oxan-2-yl]methyl icosanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
arachidic acid [(3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C53H94O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-47(54)58-37-46-48(55)49(56)50(57)51(60-46)59-41-32-34-52(5)40(36-41)28-29-42-44-31-30-43(39(4)26-24-25-38(2)3)53(44,6)35-33-45(42)52/h28,38-39,41-46,48-51,55-57H,7-27,29-37H2,1-6H3/t39-,41+,42+,43-,44+,45+,46?,48-,49?,50?,51-,52+,53-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DLJHRKMHDAMNDM-PNWJBZCRSA-N

> <PUBCHEM_XLOGP3_AA>
16.5

> <PUBCHEM_EXACT_MASS>
842.7

> <PUBCHEM_MOLECULAR_FORMULA>
C53H94O7

> <PUBCHEM_MOLECULAR_WEIGHT>
843.328

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCCCC(=O)OCC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5C(C)CCCC(C)C)C)C)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCCCC(=O)OCC1[C@H](C(C([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@H]4CC=C3C2)CC[C@@H]5[C@H](C)CCCC(C)C)C)C)O)O)O

> <PUBCHEM_CACTVS_TPSA>
105

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
842.7

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
60

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
28  1  5
32  1  5
10  62  5
11  63  6
12  64  6
14  24  5
19  29  6
34  3  3
38  40  3
35  4  3
39  5  6
8  20  5
9  61  6

$$$$
70699282
  -OEChem-03091715332D

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   11.5263   -4.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -4.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -4.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -4.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4641   -4.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.2923    2.8513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   20.5418    2.5316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
70699282

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1240

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
26

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OAAAAAAAAAAAAAAAAAAAAYAAAAA0YIEAAAAAAGCAAAAAGgAACAAADxSwgAMCCAAABgCIAiDSCAAAAAAgAAAACAEAAAgREBIAAQAiQAAFwAAPAAPI6PyPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl octadecanoate

> <PUBCHEM_IUPAC_CAS_NAME>
octadecanoic acid [(3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-2-oxanyl]methyl ester

> <PUBCHEM_IUPAC_NAME>
[(3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl octadecanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-tris(oxidanyl)oxan-2-yl]methyl octadecanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
stearic acid [(3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C51H90O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-45(52)56-35-44-46(53)47(54)48(55)49(58-44)57-39-30-32-50(5)38(34-39)26-27-40-42-29-28-41(37(4)24-22-23-36(2)3)51(42,6)33-31-43(40)50/h26,36-37,39-44,46-49,53-55H,7-25,27-35H2,1-6H3/t37-,39+,40+,41-,42+,43+,44?,46-,47?,48?,49-,50+,51-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XSCMDIQMJDGQHD-HHUDJTPYSA-N

> <PUBCHEM_XLOGP3_AA>
15.4

> <PUBCHEM_EXACT_MASS>
814.669

> <PUBCHEM_MOLECULAR_FORMULA>
C51H90O7

> <PUBCHEM_MOLECULAR_WEIGHT>
815.274

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCC(=O)OCC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5C(C)CCCC(C)C)C)C)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCC(=O)OCC1[C@H](C(C([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@H]4CC=C3C2)CC[C@@H]5[C@H](C)CCCC(C)C)C)C)O)O)O

> <PUBCHEM_CACTVS_TPSA>
105

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
814.669

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
58

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
28  1  5
32  1  5
10  60  5
11  61  6
12  62  6
14  24  5
19  29  6
34  3  3
38  40  3
35  4  3
39  5  6
8  20  5
9  59  6

$$$$
70699281
  -OEChem-03091715332D

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 55139  1  0  0  0  0
 56140  1  0  0  0  0
 56141  1  0  0  0  0
 56142  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70699281

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1200

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
24

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OAAAAAAAAAAAAAAAAAAAAYAAAAA0YIEAAAAAAGCAAAAAGgAACAAADxSwgAMCCAAABgCIAiDSCAAAAAAgAAAACAEAAAgREBIAAQAiQAAFwAAPAAPI6PyPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl hexadecanoate

> <PUBCHEM_IUPAC_CAS_NAME>
hexadecanoic acid [(3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-2-oxanyl]methyl ester

> <PUBCHEM_IUPAC_NAME>
[(3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl hexadecanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-tris(oxidanyl)oxan-2-yl]methyl hexadecanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
palmitic acid [(3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C49H86O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-43(50)54-33-42-44(51)45(52)46(53)47(56-42)55-37-28-30-48(5)36(32-37)24-25-38-40-27-26-39(35(4)22-20-21-34(2)3)49(40,6)31-29-41(38)48/h24,34-35,37-42,44-47,51-53H,7-23,25-33H2,1-6H3/t35-,37+,38+,39-,40+,41+,42?,44-,45?,46?,47-,48+,49-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YPMUZVRAVKLKGC-JILMIBSCSA-N

> <PUBCHEM_XLOGP3_AA>
14.3

> <PUBCHEM_EXACT_MASS>
786.637

> <PUBCHEM_MOLECULAR_FORMULA>
C49H86O7

> <PUBCHEM_MOLECULAR_WEIGHT>
787.22

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCC(=O)OCC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5C(C)CCCC(C)C)C)C)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCC(=O)OCC1[C@H](C(C([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@H]4CC=C3C2)CC[C@@H]5[C@H](C)CCCC(C)C)C)C)O)O)O

> <PUBCHEM_CACTVS_TPSA>
105

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
786.637

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
56

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
28  1  5
32  1  5
10  58  5
11  59  6
12  60  6
14  24  5
19  29  6
34  3  3
38  40  3
35  4  3
39  5  6
8  20  5
9  57  6

$$$$
14079080
  -OEChem-03091715332D

 83 86  0     1  0  0  0  0  0999 V2000
    2.5357   -3.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -0.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -1.6074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -2.1074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -1.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750   -0.3027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -2.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    0.6478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -3.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -3.1631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5179    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1212    1.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7425    3.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0962    3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0997    1.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8106    0.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -2.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -2.5267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -1.1824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7148   -0.1708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -2.4791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -2.2214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847   -0.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -0.7151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -1.5222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.6927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -3.7293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -3.0334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783    1.2371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.0126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -1.0835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -1.0682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -4.2967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -1.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993   -0.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -1.1095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -4.1816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -4.1785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848    0.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    0.7667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -1.4929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -2.1795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -3.7831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    1.8062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    1.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    0.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    2.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    1.8919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0393    2.4722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5145    1.1386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1781    2.4998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2212    0.5086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6179   -0.2734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3999    0.1233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2276    0.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7064    1.6006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9719    2.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5577    4.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6821    4.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8704    2.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6347    3.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3492    3.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6147    3.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 22  1  1  1  0  0  0
  1 69  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  1  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 32  1  6  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 33  1  1  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 34  1  6  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 35  1  6  0  0  0
  7 10  1  0  0  0  0
  7 36  1  0  0  0  0
  7 37  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  1  0  0  0
  9 11  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 17  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 13 20  1  0  0  0  0
 13 23  1  6  0  0  0
 13 46  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 14 49  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 21  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 19 22  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 24  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 21 22  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 22 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 24 25  1  0  0  0  0
 24 66  1  0  0  0  0
 24 67  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 68  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 71  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 70  1  0  0  0  0
 28 80  1  0  0  0  0
 28 82  1  0  0  0  0
 28 83  1  0  0  0  0
 29 78  1  0  0  0  0
 29 79  1  0  0  0  0
 29 81  1  0  0  0  0
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
 30 77  1  0  0  0  0
 31 72  1  0  0  0  0
 31 73  1  0  0  0  0
 31 74  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14079080

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
653

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-4-isopropyl-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-propan-2-ylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-propan-2-ylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-propan-2-yl-heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-4-isopropyl-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H52O/c1-19(2)24(20(3)4)10-8-21(5)26-12-13-27-25-11-9-22-18-23(31)14-16-29(22,6)28(25)15-17-30(26,27)7/h9,19-21,23-28,31H,8,10-18H2,1-7H3/t21-,23+,25+,26-,27+,28+,29+,30-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MVDZEJXAUJRFGW-XKTYQPJFSA-N

> <PUBCHEM_XLOGP3_AA>
9.6

> <PUBCHEM_EXACT_MASS>
428.402

> <PUBCHEM_MOLECULAR_FORMULA>
C30H52O

> <PUBCHEM_MOLECULAR_WEIGHT>
428.745

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCC(C(C)C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
428.402

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
22  1  5
13  23  6
2  14  5
3  32  6
4  33  5
5  34  6
6  35  6
8  18  5

$$$$
53899288
  -OEChem-03091715332D

 74 77  0     1  0  0  0  0  0999 V2000
    2.3121   -3.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8372   -0.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8372   -1.6074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9712   -2.1074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1052   -1.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7834   -0.3027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9712   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1952   -2.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7834   -1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1052   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3670   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9872   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0941    0.6478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8372    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1871   -3.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2683   -1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0892   -3.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2028   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2517   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3204   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0726    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3121   -3.1631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4262    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3832    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3618    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6724    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6509    3.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0046    3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9271   -2.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7106   -2.5267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8413   -1.1824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6231   -0.1708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3697    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5726    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5324   -2.4791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3208   -2.2214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8931   -0.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4946   -0.7151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8279   -1.5222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8279   -0.6927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2053   -3.7293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5964   -3.0334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2867    1.2371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4572    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8372    1.0126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2172    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6765   -1.0835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8784   -1.0682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0916   -4.2967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8228   -1.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2076   -0.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5829   -1.1095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8544   -4.1816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6527   -4.1785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1159   -1.4929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7088   -2.1795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0932    0.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6864    0.7667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.6988    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    8.8877    1.8062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0122    1.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9648    0.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3627    2.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7694    1.8919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3823    1.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9756    1.9234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8650    3.5506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4660    4.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5905    4.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5431    3.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7788    2.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2576    3.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5231    3.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 22  1  1  1  0  0  0
  1 65  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  1  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 29  1  6  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 30  1  1  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 31  1  6  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 32  1  6  0  0  0
  7 10  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  1  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 17  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 21  1  0  0  0  0
 13 23  1  6  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 22  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 22  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 24  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 25  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 25 26  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 68  1  0  0  0  0
 27 72  1  0  0  0  0
 27 73  1  0  0  0  0
 27 74  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
M  ISO  1  59   2
M  END
> <PUBCHEM_COMPOUND_CID>
53899288

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
591

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,8S,9S,10R,13R,14S,17R)-3-deuterio-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,8S,9S,10R,13R,14S,17R)-3-deuterio-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-3-deuterio-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-3-deuterio-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,8S,9S,10R,13R,14S,17R)-3-deuterio-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1/i21D

> <PUBCHEM_IUPAC_INCHIKEY>
HVYWMOMLDIMFJA-BQPALTLPSA-N

> <PUBCHEM_XLOGP3>
8.7

> <PUBCHEM_EXACT_MASS>
387.361

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O

> <PUBCHEM_MOLECULAR_WEIGHT>
387.67

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
[2H][C@@]1(CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C)O

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
387.361

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
1

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
22  1  5
13  23  6
2  14  5
3  29  6
4  30  5
5  31  6
6  32  6
8  18  5

$$$$
11811276
  -OEChem-03091715332D

 74 77  0     1  0  0  0  0  0999 V2000
    2.5357   -3.8905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -0.8382    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -1.8382    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -2.3382    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -1.8382    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750   -0.5334    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -2.3450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -2.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -0.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -1.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -3.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    0.4171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    0.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -3.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -1.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -3.9363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -2.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    0.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -3.3938    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5179    1.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    1.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    1.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    2.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7425    2.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0962    3.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -2.6834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -2.7575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -1.4132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7148   -0.4016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    0.1368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    0.1368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -2.7098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -2.4521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847   -0.2556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -0.9458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -1.7529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.9234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -3.9601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -3.2642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783    1.0064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    0.1618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.7818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    0.1618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -1.3143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -1.2989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -4.5274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -1.3498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993   -0.7251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -1.3403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -4.4123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -4.4092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -1.7236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -2.4103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848    0.0036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    0.5360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8686   -3.0807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    1.5754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    1.6229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    0.7473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    2.1935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    1.6612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4739    1.1604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0672    1.6927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1781    2.2691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3492    3.0646    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   12.6147    3.5435    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   12.8704    2.3301    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   10.6821    3.9363    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   11.5577    3.8889    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   10.6347    3.0608    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
 22  1  1  1  0  0  0
  1 65  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  1  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 29  1  6  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 30  1  1  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 31  1  6  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 32  1  6  0  0  0
  7 10  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  1  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 17  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 21  1  0  0  0  0
 13 23  1  6  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 22  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 22  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 24  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 25  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 25 26  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 68  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
M  ISO  6  69   2  70   2  71   2  72   2  73   2  74   2
M  END
> <PUBCHEM_COMPOUND_CID>
11811276

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
591

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(1R)-6,6,6-trideuterio-1-methyl-5-(trideuteriomethyl)hexyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-7,7,7-trideuterio-6-(trideuteriomethyl)heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-7,7,7-trideuterio-6-(trideuteriomethyl)heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-7,7,7-trideuterio-6-(trideuteriomethyl)heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(1R)-6,6,6-trideuterio-1-methyl-5-(trideuteriomethyl)hexyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1/i1D3,2D3

> <PUBCHEM_IUPAC_INCHIKEY>
HVYWMOMLDIMFJA-QSOBUISFSA-N

> <PUBCHEM_XLOGP3>
8.7

> <PUBCHEM_EXACT_MASS>
392.393

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O

> <PUBCHEM_MOLECULAR_WEIGHT>
392.701

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
[2H]C([2H])([2H])C(CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C([2H])([2H])[2H]

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
392.393

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
6

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
22  1  5
13  23  6
2  14  5
3  29  6
4  30  5
5  31  6
6  32  6
8  18  5

$$$$
5280965
  -OEChem-03091715332D

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    8.2006    3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450    1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7130    3.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930    2.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469   -0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0010   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8671    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7331   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
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 19  2  1  1  0  0  0
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 22  3  1  6  0  0  0
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 27  4  1  1  0  0  0
 30  4  1  6  0  0  0
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 26  6  1  1  0  0  0
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 64137  1  0  0  0  0
 65138  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5280965

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1670

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
18

> <PUBCHEM_CACTVS_HBOND_DONOR>
12

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+PgAAAAAAAAAAAAAAAAAAAAAAAAAkSAAAAAAAAAAAAAAAHgAQCAAADTzxgAcCCABABgCIACDSCAAAAAAgAAAICIEAAAgbFBYAoQAiUAAH8AAPoAPI7OzOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,3R,4E,6E,8E,10E,12E,14E,16E,18S,19R,20R,21S,25R,27R,30R,31R,33S,35R,37S,38R)-3-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-19,25,27,30,31,33,35,37-octahydroxy-18,20,21-trimethyl-23-oxo-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,3R,4E,6E,8E,10E,12E,14E,16E,18S,19R,20R,21S,25R,27R,30R,31R,33S,35R,37S,38R)-3-[[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyl-2-oxanyl]oxy]-19,25,27,30,31,33,35,37-octahydroxy-18,20,21-trimethyl-23-oxo-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(1S,3R,4E,6E,8E,10E,12E,14E,16E,18S,19R,20R,21S,25R,27R,30R,31R,33S,35R,37S,38R)-3-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-19,25,27,30,31,33,35,37-octahydroxy-18,20,21-trimethyl-23-oxo-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,3R,4E,6E,8E,10E,12E,14E,16E,18S,19R,20R,21S,25R,27R,30R,31R,33S,35R,37S,38R)-3-[(2R,3S,4S,5S,6R)-4-azanyl-6-methyl-3,5-bis(oxidanyl)oxan-2-yl]oxy-18,20,21-trimethyl-19,25,27,30,31,33,35,37-octakis(oxidanyl)-23-oxidanylidene-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,3R,4E,6E,8E,10E,12E,14E,16E,18S,19R,20R,21S,25R,27R,30R,31R,33S,35R,37S,38R)-3-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-19,25,27,30,31,33,35,37-octahydroxy-23-keto-18,20,21-trimethyl-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C47H73NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-33(51)22-36(53)35(52)20-19-31(49)21-32(50)23-39(55)62-29(3)28(2)42(27)56/h5-18,27-38,40-44,46,49-54,56-58,61H,19-26,48H2,1-4H3,(H,59,60)/b6-5+,9-7+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28-,29-,30+,31+,32+,33-,34-,35+,36+,37-,38-,40+,41-,42+,43+,44-,46-,47+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
APKFDSVGJQXUKY-INPOYWNPSA-N

> <PUBCHEM_XLOGP3_AA>
0

> <PUBCHEM_EXACT_MASS>
923.488

> <PUBCHEM_MOLECULAR_FORMULA>
C47H73NO17

> <PUBCHEM_MOLECULAR_WEIGHT>
924.091

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C=CC=CC=CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC(C(CCC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@@H](C[C@H]2[C@@H]([C@H](C[C@](O2)(C[C@H](C[C@H]([C@@H](CC[C@H](C[C@H](CC(=O)O[C@H]([C@@H]([C@@H]1O)C)C)O)O)O)O)O)O)O)C(=O)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)O)N)O

> <PUBCHEM_CACTVS_TPSA>
320

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
923.488

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
65

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
19

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
7

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
32  10  6
34  11  5
36  12  5
42  13  5
44  14  5
48  16  5
33  18  6
19  2  5
20  66  5
21  28  5
22  3  6
35  39  6
27  4  5
30  4  6
47  53  6
49  54  6
50  55  6
26  6  5
31  9  5

$$$$
56842670
  -OEChem-03091715332D

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    7.9622   -4.0203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.0111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -0.9889    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -1.4889    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -0.9889    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750    0.3158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628    0.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -1.4958    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -1.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968    0.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -0.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -2.5304    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1857    1.2663    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    1.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -2.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -0.9317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -0.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -1.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    1.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -3.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5179    2.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -2.5446    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4749    2.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    2.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    3.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7425    3.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0962    4.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -1.8342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -1.9082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -0.5639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7148    0.4477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    0.9860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    0.9860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -1.8606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -1.6029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    0.5937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -0.0966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.9037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.0742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0848   -3.1504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9288    1.6311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8004   -1.5610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848    0.8529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    1.3852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3457   -3.7071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    2.4247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    2.4721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    1.5966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8686   -2.2315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    3.0427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    2.5104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4739    2.0096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0672    2.5419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5026   -4.3241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1781    3.1183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5577    4.7382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6821    4.7856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6347    3.9100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8704    3.1793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3492    3.9139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6147    4.3927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
 14  1  1  1  0  0  0
 25  2  1  1  0  0  0
  2 68  1  0  0  0  0
  3 69  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  1  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 31  1  6  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 32  1  1  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 33  1  6  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 34  1  6  0  0  0
  9 12  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 17  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  1  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 18  1  0  0  0  0
 14 43  1  0  0  0  0
 15 22  1  0  0  0  0
 15 24  1  6  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  2  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 21  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 25  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 26  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 23 25  1  0  0  0  0
 23 59  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 63  1  0  0  0  0
 26 27  1  0  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 27 28  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 70  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 29 76  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56842670

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
642

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAADAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAFAIAAQAAUAAEwAAIEAOAwPAPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,7S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-7-hydroperoxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,7S,8S,9S,10R,13R,14S,17R)-7-hydroperoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
(3S,7S,8S,9S,10R,13R,14S,17R)-7-hydroperoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,7S,8S,9S,10R,13R,14S,17R)-7-(dioxidanyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,7S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-7-hydroperoxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O3/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)30-29/h15,17-18,20-25,28-29H,6-14,16H2,1-5H3/t18-,20+,21-,22+,23+,24+,25+,26+,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HWLLZCROMOUSEJ-KGZHIOMZSA-N

> <PUBCHEM_XLOGP3_AA>
7.5

> <PUBCHEM_EXACT_MASS>
418.345

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O3

> <PUBCHEM_MOLECULAR_WEIGHT>
418.662

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2C(CC4=CC(CCC34C)O)OO)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](CC4=C[C@H](CC[C@]34C)O)OO)C

> <PUBCHEM_CACTVS_TPSA>
49.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
418.345

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  1  5
10  20  5
15  24  6
25  2  5
4  16  5
5  31  6
6  32  5
7  33  6
8  34  6

$$$$
90472093
  -OEChem-03091715332D

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    7.8372   -1.6074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9712   -2.1074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1052   -1.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.9712   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1952   -2.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7834   -1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1052   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3670   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9872   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0941    0.6478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.1871   -3.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2517   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3204   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0726    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3121   -3.1631    0.0000 C   1  0  2  0  0  0  0  0  0  0  0  0
    8.4262    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3832    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3618    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6724    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6509    3.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0046    3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9271   -2.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7106   -2.5267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8413   -1.1824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6231   -0.1708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3697    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5726    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5324   -2.4791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3208   -2.2214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8931   -0.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4946   -0.7151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8279   -1.5222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8279   -0.6927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2053   -3.7293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5964   -3.0334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2867    1.2371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4572    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8372    1.0126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2172    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6765   -1.0835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8784   -1.0682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0916   -4.2967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8228   -1.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2076   -0.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5829   -1.1095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8544   -4.1816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6527   -4.1785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1159   -1.4929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7088   -2.1795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0932    0.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6864    0.7667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.6988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8877    1.8062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0122    1.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9648    0.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3627    2.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7694    1.8919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3823    1.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9756    1.9234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8650    3.5506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4660    4.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5905    4.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7788    2.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 22  1  1  1  0  0  0
  1 65  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  1  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 29  1  6  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 30  1  1  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 31  1  6  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 32  1  6  0  0  0
  7 10  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  1  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 17  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 21  1  0  0  0  0
 13 23  1  6  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 22  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 22  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 24  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 25  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 25 26  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 68  1  0  0  0  0
 27 72  1  0  0  0  0
 27 73  1  0  0  0  0
 27 74  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
M  ISO  1  22  13
M  END
> <PUBCHEM_COMPOUND_CID>
90472093

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
591

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1/i21+1

> <PUBCHEM_IUPAC_INCHIKEY>
HVYWMOMLDIMFJA-HXGRBUNOSA-N

> <PUBCHEM_XLOGP3>
8.7

> <PUBCHEM_EXACT_MASS>
387.358

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O

> <PUBCHEM_MOLECULAR_WEIGHT>
387.656

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[13C@@H](C4)O)C)C

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
387.358

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
1

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
22  1  5
13  23  6
2  14  5
3  29  6
4  30  5
5  31  6
6  32  6
8  18  5

$$$$
52931362
  -OEChem-03091715332D

 81 84  0     1  0  0  0  0  0999 V2000
    2.5357   -3.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -0.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -1.6074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -2.1074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -1.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750   -0.3027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -2.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    0.6478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -3.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -3.1631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5179    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    2.0108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7640    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1212    1.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7425    3.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0962    3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0997    1.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8106    0.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -2.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -2.5267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -1.1824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7148   -0.1708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -2.4791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -2.2214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847   -0.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -0.7151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -1.5222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.6927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -3.7293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -3.0334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783    1.2371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.0126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -1.0835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -1.0682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -4.2967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -1.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993   -0.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -1.1095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -4.1816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -4.1785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -1.4929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -2.1795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848    0.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    0.7667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -3.7831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    1.8062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    1.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    0.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    2.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    1.8919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0393    2.4722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1781    2.4998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8704    2.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3492    3.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6147    3.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5577    4.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6821    4.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6347    3.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2276    0.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7064    1.6006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9719    2.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2039    0.1881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2246   -0.1455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 22  1  1  1  0  0  0
  1 69  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  1  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 32  1  6  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 33  1  1  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 34  1  6  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 35  1  6  0  0  0
  7 10  1  0  0  0  0
  7 36  1  0  0  0  0
  7 37  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  1  0  0  0
  9 11  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 17  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 13 21  1  0  0  0  0
 13 23  1  6  0  0  0
 13 46  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 14 49  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 19 22  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 22  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 21 24  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 22 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 25 24  1  1  0  0  0
 24 66  1  0  0  0  0
 24 67  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 68  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 70  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  2  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 29 76  1  0  0  0  0
 30 77  1  0  0  0  0
 30 78  1  0  0  0  0
 30 79  1  0  0  0  0
 31 80  1  0  0  0  0
 31 81  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52931362

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
703

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(1R,4S)-4-isopropyl-1,5-dimethyl-hex-5-enyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R,5S)-6-methyl-5-propan-2-ylhept-6-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R,5S)-6-methyl-5-propan-2-ylhept-6-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R,5S)-6-methyl-5-propan-2-yl-hept-6-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(1R,4S)-4-isopropyl-1,5-dimethyl-hex-5-enyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H50O/c1-19(2)24(20(3)4)10-8-21(5)26-12-13-27-25-11-9-22-18-23(31)14-16-29(22,6)28(25)15-17-30(26,27)7/h9,20-21,23-28,31H,1,8,10-18H2,2-7H3/t21-,23+,24-,25+,26-,27+,28+,29+,30-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DGSFHNTYGAUZML-RNXXHKRDSA-N

> <PUBCHEM_XLOGP3_AA>
9.5

> <PUBCHEM_EXACT_MASS>
426.386

> <PUBCHEM_MOLECULAR_FORMULA>
C30H50O

> <PUBCHEM_MOLECULAR_WEIGHT>
426.729

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(=C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CC[C@@H](C(C)C)C(=C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
426.386

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
22  1  5
13  23  6
2  14  5
25  24  5
3  32  6
4  33  5
5  34  6
6  35  6
8  18  5

$$$$
644119
  -OEChem-03091715332D

125128  0     1  0  0  0  0  0999 V2000
   17.5883   -3.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7281   -2.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9814   -0.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.9814   -1.6074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.1154   -2.1074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.2494   -1.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.9276   -0.3027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.1154   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3394   -2.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.9276   -1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2494   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5113   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1315   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2383    0.6478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.9814    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3313   -3.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4125   -1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2334   -3.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3471   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3959   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4647   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2168    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4563   -3.1631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.5705    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5275    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5060    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8166    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7242   -3.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8563   -3.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7952    3.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1488    3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9922   -3.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1243   -3.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2602   -3.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3922   -3.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5281   -3.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6602   -3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7961   -3.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0641   -3.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1961   -3.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3320   -3.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -3.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -3.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0714   -2.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8548   -2.5267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9855   -1.1824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7674   -0.1708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5139    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7169    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6766   -2.4791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4650   -2.2214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0373   -0.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6388   -0.7151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9721   -1.5222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9721   -0.6927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3495   -3.7293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7406   -3.0334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6316    0.5200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6014    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9814    1.0126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3614    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8207   -1.0835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0226   -1.0682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2358   -4.2967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9671   -1.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3519   -0.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7271   -1.1095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9986   -4.1816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7969   -4.1785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2601   -1.4929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8530   -2.1795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2374    0.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8306    0.7667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4551   -3.7831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0319    1.8062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1564    1.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1090    0.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5069    2.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9137    1.8919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.5265    1.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.1198    1.9234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.0093    3.5506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4559   -4.1265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2530   -4.1296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.9230    2.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.4018    3.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.6673    3.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.6103    4.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7347    4.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6873    3.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5955   -2.6733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7239   -4.1198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5210   -4.1229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6605   -2.6697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8635   -2.6666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9919   -4.1131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7889   -4.1162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9285   -2.6630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1314   -2.6599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2598   -4.1065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0569   -4.1095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7985   -2.5097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9258   -4.2464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4644   -2.6496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6674   -2.6466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7958   -4.0931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5928   -4.0962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7324   -2.6430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9353   -2.6399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0637   -4.0864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8608   -4.0895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0003   -2.6363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2033   -2.6332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3317   -4.0798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1287   -4.0828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2683   -2.6296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4712   -2.6265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -3.0616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -3.9076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -4.1378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 23  1  1  1  0  0  0
  1 28  1  0  0  0  0
  2 28  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 48  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 49  1  1  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 50  1  6  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 51  1  6  0  0  0
  8 11  1  0  0  0  0
  8 52  1  0  0  0  0
  8 53  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  1  0  0  0
 10 12  1  0  0  0  0
 10 54  1  0  0  0  0
 10 55  1  0  0  0  0
 11 56  1  0  0  0  0
 11 57  1  0  0  0  0
 12 58  1  0  0  0  0
 12 59  1  0  0  0  0
 13 18  1  0  0  0  0
 13 60  1  0  0  0  0
 13 61  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  6  0  0  0
 14 62  1  0  0  0  0
 15 63  1  0  0  0  0
 15 64  1  0  0  0  0
 15 65  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 66  1  0  0  0  0
 17 67  1  0  0  0  0
 18 68  1  0  0  0  0
 19 69  1  0  0  0  0
 19 70  1  0  0  0  0
 19 71  1  0  0  0  0
 20 23  1  0  0  0  0
 20 72  1  0  0  0  0
 20 73  1  0  0  0  0
 21 23  1  0  0  0  0
 21 74  1  0  0  0  0
 21 75  1  0  0  0  0
 22 25  1  0  0  0  0
 22 76  1  0  0  0  0
 22 77  1  0  0  0  0
 23 78  1  0  0  0  0
 24 79  1  0  0  0  0
 24 80  1  0  0  0  0
 24 81  1  0  0  0  0
 25 26  1  0  0  0  0
 25 82  1  0  0  0  0
 25 83  1  0  0  0  0
 26 27  1  0  0  0  0
 26 84  1  0  0  0  0
 26 85  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 86  1  0  0  0  0
 28 29  1  0  0  0  0
 29 32  1  0  0  0  0
 29 87  1  0  0  0  0
 29 88  1  0  0  0  0
 30 89  1  0  0  0  0
 30 90  1  0  0  0  0
 30 91  1  0  0  0  0
 31 92  1  0  0  0  0
 31 93  1  0  0  0  0
 31 94  1  0  0  0  0
 32 33  1  0  0  0  0
 32 95  1  0  0  0  0
 32 96  1  0  0  0  0
 33 34  1  0  0  0  0
 33 97  1  0  0  0  0
 33 98  1  0  0  0  0
 34 35  1  0  0  0  0
 34 99  1  0  0  0  0
 34100  1  0  0  0  0
 35 36  1  0  0  0  0
 35101  1  0  0  0  0
 35102  1  0  0  0  0
 36 37  1  0  0  0  0
 36103  1  0  0  0  0
 36104  1  0  0  0  0
 37 38  1  0  0  0  0
 37105  1  0  0  0  0
 37106  1  0  0  0  0
 38 39  2  3  0  0  0
 38107  1  0  0  0  0
 39 40  1  0  0  0  0
 39108  1  0  0  0  0
 40 41  1  0  0  0  0
 40109  1  0  0  0  0
 40110  1  0  0  0  0
 41 42  1  0  0  0  0
 41111  1  0  0  0  0
 41112  1  0  0  0  0
 42 43  1  0  0  0  0
 42113  1  0  0  0  0
 42114  1  0  0  0  0
 43 44  1  0  0  0  0
 43115  1  0  0  0  0
 43116  1  0  0  0  0
 44 45  1  0  0  0  0
 44117  1  0  0  0  0
 44118  1  0  0  0  0
 45 46  1  0  0  0  0
 45119  1  0  0  0  0
 45120  1  0  0  0  0
 46 47  1  0  0  0  0
 46121  1  0  0  0  0
 46122  1  0  0  0  0
 47123  1  0  0  0  0
 47124  1  0  0  0  0
 47125  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
644119

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
977

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
22

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiDSCAAAAAAgAAAICAEAAAgAABIAAQACAAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octadec-9-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
9-octadecenoic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octadec-9-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octadec-9-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
octadec-9-enoic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C45H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h14-15,26,35-36,38-42H,7-13,16-25,27-34H2,1-6H3/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RJECHNNFRHZQKU-XNTGVSEISA-N

> <PUBCHEM_XLOGP3_AA>
16.6

> <PUBCHEM_EXACT_MASS>
650.6

> <PUBCHEM_MOLECULAR_FORMULA>
C45H78O2

> <PUBCHEM_MOLECULAR_WEIGHT>
651.117

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCC=CCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCC=CCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
650.6

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
47

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  5
14  24  6
3  15  5
38  39  1
4  48  6
5  49  5
6  50  6
7  51  6
9  19  5

$$$$
44263367
  -OEChem-03091715332D

 94 98  0     1  0  0  0  0  0999 V2000
    6.8671   -4.4699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.4699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -6.4699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -7.4699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -6.4699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.9699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.4699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8963    1.7270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7643    1.2303    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7681    0.2303    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9040   -0.2730    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1018    2.6996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0322    1.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8920   -1.3146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4987    1.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0361    0.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6801   -0.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4311    3.4413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.7920   -1.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9421   -1.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6921   -1.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0279   -0.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8046   -2.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9295   -2.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7381    4.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.4699    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4534    3.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3744    6.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7036    6.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.9699    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.4030   -4.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5426    0.8886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 28  1  1  1  0  0  0
 32  1  1  1  0  0  0
  2 32  1  0  0  0  0
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 34  3  1  6  0  0  0
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 35  4  1  1  0  0  0
  4 92  1  0  0  0  0
 39  5  1  6  0  0  0
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  9 10  1  0  0  0  0
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  9 41  1  6  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 10 42  1  1  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 43  1  6  0  0  0
 12 17  1  0  0  0  0
 12 19  1  0  0  0  0
 12 44  1  6  0  0  0
 13 16  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  1  0  0  0
 15 17  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 23  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 27  1  0  0  0  0
 19 29  1  6  0  0  0
 19 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 23  2  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 23 61  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 25 28  1  0  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 26 28  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 30  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 28 71  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 30 31  1  0  0  0  0
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
 31 33  1  0  0  0  0
 31 77  1  0  0  0  0
 31 78  1  0  0  0  0
 32 34  1  0  0  0  0
 32 79  1  0  0  0  0
 33 36  1  0  0  0  0
 33 37  1  0  0  0  0
 33 80  1  0  0  0  0
 34 35  1  0  0  0  0
 34 81  1  0  0  0  0
 35 39  1  0  0  0  0
 35 82  1  0  0  0  0
 36 86  1  0  0  0  0
 36 87  1  0  0  0  0
 36 88  1  0  0  0  0
 37 83  1  0  0  0  0
 37 84  1  0  0  0  0
 37 85  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  1  0  0  0
 38 89  1  0  0  0  0
 39 90  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44263367

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
949

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OAAAAAAAAAAAAAAAAAAAAYAAAAA0YIEAAAAAAGCAAAAAGgAACAAADxSwgAMCCAAABgCIAiDSCAIAAAAgAAAACAFAAAgREBYAAQQiQAAF4AAPAAPK7PxPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3S,4S,5R,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3S,4S,5R,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-2-oxanecarboxylic acid

> <PUBCHEM_IUPAC_NAME>
(2S,3S,4S,5R,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3S,4S,5R,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3S,4S,5R,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C33H54O7/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(13-15-32(20,4)25(22)14-16-33(23,24)5)39-31-28(36)26(34)27(35)29(40-31)30(37)38/h9,18-19,21-29,31,34-36H,6-8,10-17H2,1-5H3,(H,37,38)/t19-,21+,22+,23-,24+,25+,26+,27+,28-,29+,31-,32+,33-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IJLBJBCDNYOWPJ-MVMUGOIMSA-N

> <PUBCHEM_XLOGP3_AA>
7.2

> <PUBCHEM_EXACT_MASS>
562.387

> <PUBCHEM_MOLECULAR_FORMULA>
C33H54O7

> <PUBCHEM_MOLECULAR_WEIGHT>
562.788

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C)C

> <PUBCHEM_CACTVS_TPSA>
116

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
562.387

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
13

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
28  1  5
32  1  5
10  42  5
11  43  6
12  44  6
14  24  5
19  29  6
34  3  6
38  40  5
35  4  5
39  5  6
8  20  5
9  41  6

$$$$
14017144
  -OEChem-03091715332D

 76 79  0     1  0  0  0  0  0999 V2000
    6.1847   -3.6328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -2.6159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0526   -4.1295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.4364    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -0.5636    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -1.0636    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -0.5636    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750    0.7412    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628    0.9364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -1.0704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -0.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968    0.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -0.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -2.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    1.6917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    1.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -2.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.6328    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3599   -0.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -0.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
14017144

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
642

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAADAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAFAIAAQAAUAAEgAAIEAOAwPAPgAAAAAAAAADAAAYAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,6R,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-6-hydroperoxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,6R,8S,9S,10R,13R,14S,17R)-6-hydroperoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
(3S,6R,8S,9S,10R,13R,14S,17R)-6-hydroperoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,6R,8S,9S,10R,13R,14S,17R)-6-(dioxidanyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,6R,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-6-hydroperoxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O3/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(30-29)24-15-19(28)11-13-27(24,5)23(20)12-14-26(21,22)4/h15,17-23,25,28-29H,6-14,16H2,1-5H3/t18-,19+,20+,21-,22+,23+,25-,26-,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZBPNFHYFNDMGAR-CJITWLRWSA-N

> <PUBCHEM_XLOGP3_AA>
7.3

> <PUBCHEM_EXACT_MASS>
418.345

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O3

> <PUBCHEM_MOLECULAR_WEIGHT>
418.662

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC(C4=CC(CCC34C)O)OO)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H](C4=C[C@H](CC[C@]34C)O)OO)C

> <PUBCHEM_CACTVS_TPSA>
49.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
418.345

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
18  1  5
10  20  5
15  24  6
25  2  5
4  16  5
5  31  6
6  32  5
7  33  6
8  34  6

$$$$
13917325
  -OEChem-03091715332D

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M  END
> <PUBCHEM_COMPOUND_CID>
13917325

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1190

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+PAAAAAAAAAAAAAAAAAAAAYAAAAA0YIEAAAAAAGCAAAAAHgAQCAAADzzhgAYCCALABgCIAiHSGAIAAAAgAAAACIFIAAgTEBIAgQQnQAAH1gCfAAP6+f+fgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-acetamido-2-[[17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxy-6-(1,2,3-trihydroxypropyl)tetrahydropyran-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
5-acetamido-2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxy-6-(1,2,3-trihydroxypropyl)-2-oxanecarboxylic acid

> <PUBCHEM_IUPAC_NAME>
5-acetamido-2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-acetamido-2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxidanyl-6-[1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-acetamido-2-[[17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxy-6-(1,2,3-trihydroxypropyl)tetrahydropyran-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C38H63NO9/c1-21(2)8-7-9-22(3)27-12-13-28-26-11-10-24-18-25(14-16-36(24,5)29(26)15-17-37(27,28)6)47-38(35(45)46)19-30(42)32(39-23(4)41)34(48-38)33(44)31(43)20-40/h10,21-22,25-34,40,42-44H,7-9,11-20H2,1-6H3,(H,39,41)(H,45,46)

> <PUBCHEM_IUPAC_INCHIKEY>
GCQWCBFLOFFTJT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.1

> <PUBCHEM_EXACT_MASS>
677.45

> <PUBCHEM_MOLECULAR_FORMULA>
C38H63NO9

> <PUBCHEM_MOLECULAR_WEIGHT>
677.92

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5(CC(C(C(O5)C(C(CO)O)O)NC(=O)C)O)C(=O)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5(CC(C(C(O5)C(C(CO)O)O)NC(=O)C)O)C(=O)O)C)C

> <PUBCHEM_CACTVS_TPSA>
166

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
677.45

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
48

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
14

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  23  3
12  49  3
13  50  3
14  51  3
15  52  3
17  27  3
22  63  3
31  79  3
35  39  3
38  90  3
40  91  3
41  92  3
44  99  3
45  103  3

$$$$
536943
  -OEChem-03091715332D

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   10.6347    3.7771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3492    3.7809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6147    4.2597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 61  1  0  0  0  0
  2 19  2  0  0  0  0
  3 23  1  0  0  0  0
  3 67  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 33  1  0  0  0  0
  8 13  1  0  0  0  0
  8 16  1  0  0  0  0
  8 21  1  0  0  0  0
  9 14  1  0  0  0  0
  9 18  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 14  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 19  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 22  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 50  1  0  0  0  0
 20 23  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 22 23  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 23 58  1  0  0  0  0
 24 26  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 26 27  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
 27 28  1  0  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 70  1  0  0  0  0
 29 71  1  0  0  0  0
 29 75  1  0  0  0  0
 29 76  1  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
536943

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
659

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDAAAAAGgAACAAAD1SggAICAAAAAgAIAIAQAAIAAAAAAAAAAAFAAAAAEBIAAAAAQAAFAAAAAAGK6PSPgAAAAAAAAADAAAYQADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
17-(1,5-dimethylhexyl)-3,5-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one

> <PUBCHEM_IUPAC_CAS_NAME>
3,5-dihydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one

> <PUBCHEM_IUPAC_NAME>
3,5-dihydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
10,13-dimethyl-17-(6-methylheptan-2-yl)-3,5-bis(oxidanyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
17-(1,5-dimethylhexyl)-3,5-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O3/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24(29)27(30)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-23,28,30H,6-16H2,1-5H3

> <PUBCHEM_IUPAC_INCHIKEY>
SJZZRXMQSAXCFD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
7

> <PUBCHEM_EXACT_MASS>
418.345

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O3

> <PUBCHEM_MOLECULAR_WEIGHT>
418.662

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC(=O)C4(C3(CCC(C4)O)C)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC(=O)C4(C3(CCC(C4)O)C)O)C

> <PUBCHEM_CACTVS_TPSA>
57.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
418.345

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
9

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  1  3
18  25  3
23  3  3
4  17  3
5  12  3
6  15  3
7  11  3
8  21  3
9  14  3

$$$$
79146
  -OEChem-03091715332D

 77 80  0     1  0  0  0  0  0999 V2000
    2.8641   -3.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2572   -0.6074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2572   -1.6074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3912   -2.1074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5251   -1.6074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.2034   -0.3027    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3912   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6151   -2.1143    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.2034   -1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5251   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7870   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4072   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5141    0.6478    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2572    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6071   -3.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6883   -1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5092   -3.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6228   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6717   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7404   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4926    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1631    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.8462    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8032    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7817    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0924    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0709    3.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4246    3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3228   -2.2240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9305   -2.4133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0621   -1.2974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8159   -0.2065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7897    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9926    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9524   -2.4791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7408   -2.2214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3131   -0.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -0.7151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2479   -1.5222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2479   -0.6927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6252   -3.7293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0164   -3.0334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7067    1.2371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8772    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2572    1.0126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6372    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0965   -1.0835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2984   -1.0682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5116   -4.2967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2428   -1.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6276   -0.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0028   -1.1095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2744   -4.1816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0726   -4.1785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5358   -1.4929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1288   -2.1795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5131    0.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1064    0.7667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7308   -3.7831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3077    1.8062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4322    1.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3848    0.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7827    2.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1894    1.8919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8023    1.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3955    1.9234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2850    3.5506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -2.6207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.8444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -3.6922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1988    2.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8860    4.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0105    4.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9631    3.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6776    3.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9430    3.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 30  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 31  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 32  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 33  1  0  0  0  0
  7 10  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 17  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 21  1  0  0  0  0
 13 23  1  0  0  0  0
 13 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 22  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 22  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 24  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 25  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 25 26  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 68  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 28 72  1  0  0  0  0
 28 76  1  0  0  0  0
 28 77  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
79146

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
605

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICAAAABACAAiBCAAAAAAAgAAAACAAAAAgAAAIAAQAAAAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
17-(1,5-dimethylhexyl)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

> <PUBCHEM_IUPAC_CAS_NAME>
3-methoxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

> <PUBCHEM_IUPAC_NAME>
3-methoxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-methoxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
17-(1,5-dimethylhexyl)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H48O/c1-19(2)8-7-9-20(3)24-12-13-25-23-11-10-21-18-22(29-6)14-16-27(21,4)26(23)15-17-28(24,25)5/h10,19-20,22-26H,7-9,11-18H2,1-6H3

> <PUBCHEM_IUPAC_INCHIKEY>
RCXPTZJNVLDKKV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
9.1

> <PUBCHEM_EXACT_MASS>
400.371

> <PUBCHEM_MOLECULAR_FORMULA>
C28H48O

> <PUBCHEM_MOLECULAR_WEIGHT>
400.691

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC)C)C

> <PUBCHEM_CACTVS_TPSA>
9.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
400.371

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
8

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
22  1  3
13  23  3
2  14  3
3  9  3
4  12  3
5  10  3
6  11  3
8  18  3

$$$$
24779661
  -OEChem-03091715332D

 79 82  0     1  0  0  0  0  0999 V2000
    3.4022   -2.9990    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2663   -3.5023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -2.4956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8989   -3.8631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9056   -2.1349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6594   -0.4500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6594   -1.4500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7934   -1.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9273   -1.4500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6056   -0.1452    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7934    0.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0173   -1.9568    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6056   -1.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9273   -0.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1892   -0.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8094   -2.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9163    0.8053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6594    0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0093   -2.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0905   -1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9114   -3.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0250   -0.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0739   -3.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1426   -1.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8948    1.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1343   -3.0056    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2484    1.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2054    1.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1840    2.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4946    3.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8518    1.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4731    3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8268    3.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7493   -2.2952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5328   -2.3693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6635   -1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4453   -0.0134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1919    0.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3948    0.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3546   -2.3216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1430   -2.0639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7153    0.1326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3168   -0.5576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6501   -1.3647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6501   -0.5352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0275   -3.5719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4186   -2.8760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3096    0.6774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2794    0.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6594    1.1700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0394    0.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4987   -0.9261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7006   -0.9107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9138   -4.1392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6450   -0.9616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0298   -0.3369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4051   -0.9521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6766   -4.0241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4748   -4.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9381   -1.3354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5310   -2.0221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9153    0.3918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5086    0.9242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5991   -2.6926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7099    1.9636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8344    2.0110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7870    1.1355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1849    2.5817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5916    2.0494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6872    3.7081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6592    0.8346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4585    1.5518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2882    4.2771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4127    4.3245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3653    3.4490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6010    2.7183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0798    3.4528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3453    3.9316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
 26  2  1  1  0  0  0
  3 79  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  1  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 34  1  6  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 35  1  1  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 36  1  6  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 10 37  1  6  0  0  0
 11 14  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 22  1  1  0  0  0
 13 15  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 21  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 25  1  0  0  0  0
 17 27  1  6  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 23 26  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 24 26  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 25 28  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 26 64  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 28 29  1  0  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 70  1  0  0  0  0
 31 71  1  0  0  0  0
 31 72  1  0  0  0  0
 32 76  1  0  0  0  0
 32 77  1  0  0  0  0
 32 78  1  0  0  0  0
 33 73  1  0  0  0  0
 33 74  1  0  0  0  0
 33 75  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24779661

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
884

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OABAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAICAAiBCADAAAAAgAAAACAAAAAgAAAIAAQAAAAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethyl-4-methylene-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate

> <PUBCHEM_IUPAC_CAS_NAME>
sulfuric acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methyleneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylidene-heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sulfuric acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-4-isopropyl-1-methyl-pent-4-enyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H46O4S/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(32-33(29,30)31)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18,20,22-26H,3,7-8,10-17H2,1-2,4-6H3,(H,29,30,31)/t20-,22+,23+,24-,25+,26+,27+,28-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
AMOPPXJCFANYMU-PXBBAZSNSA-N

> <PUBCHEM_XLOGP3_AA>
8.2

> <PUBCHEM_EXACT_MASS>
478.312

> <PUBCHEM_MOLECULAR_FORMULA>
C28H46O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
478.732

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(=C)CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OS(=O)(=O)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C)C

> <PUBCHEM_CACTVS_TPSA>
72

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
478.312

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  37  6
12  22  5
17  27  6
26  2  5
6  18  5
7  34  6
8  35  5
9  36  6

$$$$
20847471
  -OEChem-03091715332D

 83 86  0     1  0  0  0  0  0999 V2000
    2.5357   -3.4569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -0.4046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -1.4046    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -1.9046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -1.4046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750   -0.0999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628    0.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -1.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -1.9114    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1968   -0.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -0.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -2.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    0.8506    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    0.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -2.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -1.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -0.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -3.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    1.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -1.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -2.9603    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5179    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    2.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    2.2136    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.4319    2.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2472    3.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6596    1.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7425    3.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0997    1.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2966    3.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -2.2498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -2.3239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -0.9796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7148    0.0320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    0.5703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    0.5703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -2.2762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -2.0186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    0.1780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -0.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -1.3193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8668    3.2127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3345    3.8059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0529    1.1072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7875    0.6284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2663    1.3630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3319    3.1777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9352    3.9597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1532    3.5630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6383    1.2615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5138    1.2141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5612    2.0896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4892    4.0921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7073    3.6954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1040    2.9134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 22  1  1  1  0  0  0
  1 68  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
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  3  8  1  0  0  0  0
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 16 21  1  0  0  0  0
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 16 51  1  0  0  0  0
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 18 55  1  0  0  0  0
 19 22  1  0  0  0  0
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 31 82  1  0  0  0  0
 31 83  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20847471

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
678

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-4-ethyl-1,4,5-trimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-ethyl-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-ethyl-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-ethyl-5,6-dimethyl-heptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-4-ethyl-1,4,5-trimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H52O/c1-8-28(5,20(2)3)16-13-21(4)25-11-12-26-24-10-9-22-19-23(31)14-17-29(22,6)27(24)15-18-30(25,26)7/h9,20-21,23-27,31H,8,10-19H2,1-7H3/t21-,23+,24+,25-,26+,27+,28?,29+,30-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
AVDOFVAJRSPNNQ-XOMZWEAASA-N

> <PUBCHEM_XLOGP3_AA>
9.7

> <PUBCHEM_EXACT_MASS>
428.402

> <PUBCHEM_MOLECULAR_FORMULA>
C30H52O

> <PUBCHEM_MOLECULAR_WEIGHT>
428.745

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C)(CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
428.402

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
22  1  5
13  23  6
2  14  5
25  28  3
3  32  6
4  33  5
5  34  6
6  35  6
9  18  5

$$$$
14017143
  -OEChem-03091715332D

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  9 36  1  0  0  0  0
 10 17  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  1  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 18  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 22  1  0  0  0  0
 15 24  1  6  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  2  0  0  0  0
 18 49  1  0  0  0  0
 19 21  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 25  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 26  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 23 25  1  0  0  0  0
 23 59  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 63  1  0  0  0  0
 26 27  1  0  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 27 28  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 70  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 29 76  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14017143

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
642

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAADAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAFAIAAQAAUAAEgAAIEAOAwPAPgAAAAAAAAADAAAYAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,6S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-6-hydroperoxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,6S,8S,9S,10R,13R,14S,17R)-6-hydroperoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
(3S,6S,8S,9S,10R,13R,14S,17R)-6-hydroperoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,6S,8S,9S,10R,13R,14S,17R)-6-(dioxidanyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,6S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-6-hydroperoxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O3/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(30-29)24-15-19(28)11-13-27(24,5)23(20)12-14-26(21,22)4/h15,17-23,25,28-29H,6-14,16H2,1-5H3/t18-,19+,20+,21-,22+,23+,25+,26-,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZBPNFHYFNDMGAR-MEAJOKFQSA-N

> <PUBCHEM_XLOGP3_AA>
7.3

> <PUBCHEM_EXACT_MASS>
418.345

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O3

> <PUBCHEM_MOLECULAR_WEIGHT>
418.662

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC(C4=CC(CCC34C)O)OO)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H](C4=C[C@H](CC[C@]34C)O)OO)C

> <PUBCHEM_CACTVS_TPSA>
49.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
418.345

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
18  1  6
10  20  5
15  24  6
25  2  5
4  16  5
5  31  6
6  32  5
7  33  6
8  34  6

$$$$
14017141
  -OEChem-03091715332D

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    2.5357   -2.8713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1332   -3.8741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.1810    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -0.8190    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1968   -0.8190    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0628   -1.3190    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2868   -1.3258    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750    0.4857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628    0.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968    0.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -1.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -0.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -2.3674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3599   -0.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    1.4363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.1808   -2.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -2.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -0.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -1.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -2.3747    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1642    1.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5179    2.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    2.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    2.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    3.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7425    3.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0962    4.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -1.6642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -0.3940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -1.7383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7148    0.6176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    1.1560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    1.1560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    0.7636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    0.0734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -1.6906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -1.4329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.7337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195    0.0957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -0.2951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -0.2797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783    2.0256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    1.1810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.8010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    1.1810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6193   -2.6643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -3.5082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -3.3931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -3.3900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -0.3306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993    0.2941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -0.3211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -0.7044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -1.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -2.9947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848    1.0228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    1.5551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    2.5946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    2.6420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    1.7665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    3.2127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    2.6803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4739    2.1796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0672    2.7119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1284   -4.4940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1781    3.2883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5577    4.9081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8704    3.3493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6821    4.9555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6347    4.0800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3492    4.0838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6147    4.5626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
 14  1  1  6  0  0  0
 23  2  1  1  0  0  0
  2 66  1  0  0  0  0
  3 69  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 17  1  1  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 31  1  6  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 32  1  6  0  0  0
  7 18  1  0  0  0  0
  7 33  1  1  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 21  1  1  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
  9 34  1  6  0  0  0
 10 11  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 13  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 22  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  6  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 19  2  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 23  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 22 23  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 23 58  1  0  0  0  0
 24 26  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 26 27  1  0  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 27 28  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 70  1  0  0  0  0
 29 72  1  0  0  0  0
 29 75  1  0  0  0  0
 29 76  1  0  0  0  0
 30 71  1  0  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14017141

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
644

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAADAAAD1SggAICAAAAAgCAACBCAAAAAAAgAAAICAAAAAgAFAIAAQAAUAAFgAAIAAOA4PQPgAAAAAAAAADAAAYQADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,5S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-5-hydroperoxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,5S,8S,9S,10R,13R,14S,17R)-5-hydroperoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
(3S,5S,8S,9S,10R,13R,14S,17R)-5-hydroperoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,5S,8S,9S,10R,13R,14S,17R)-5-(dioxidanyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,5S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-5-hydroperoxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O3/c1-18(2)7-6-8-19(3)22-9-10-23-21-12-16-27(30-29)17-20(28)11-15-26(27,5)24(21)13-14-25(22,23)4/h12,16,18-24,28-29H,6-11,13-15,17H2,1-5H3/t19-,20+,21+,22-,23+,24+,25-,26-,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CUIXDAUTEMBARD-POBUXQGNSA-N

> <PUBCHEM_XLOGP3_AA>
7.7

> <PUBCHEM_EXACT_MASS>
418.345

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O3

> <PUBCHEM_MOLECULAR_WEIGHT>
418.662

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2C=CC4(C3(CCC(C4)O)C)OO)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=C[C@@]4([C@@]3(CC[C@@H](C4)O)C)OO)C

> <PUBCHEM_CACTVS_TPSA>
49.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
418.345

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  1  6
16  25  6
23  2  5
4  17  5
5  31  6
6  32  6
7  33  5
8  21  5
9  34  6

$$$$
3074844
  -OEChem-03091715332D

 87 90  0     1  0  0  0  0  0999 V2000
    9.7288   -5.6621    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -1.7033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1020   -3.1923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5659   -3.1522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9506   -1.6824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8339   -3.1723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6941   -2.6623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.3491    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    0.3491    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0628   -0.1509    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1968    0.3491    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.8750    1.6538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628    1.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -0.1578    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750    0.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968    1.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586    0.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -1.1924    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1857    2.6043    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    2.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -1.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599    0.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -1.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945    0.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -1.7491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -0.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    2.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -1.2066    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5179    3.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    3.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9622   -2.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    3.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    4.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8455   -4.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7425    5.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0962    5.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7172   -4.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -0.4962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -0.5702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329    0.7741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7148    1.7857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    2.3240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    2.3240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -0.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -0.2649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    1.9317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    1.2414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195    0.4343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195    1.2638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6116   -0.8752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783    3.1936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    2.3491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.9691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    2.3491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681    0.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700    0.8883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -2.3402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145    0.8374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993    1.4622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745    0.8470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -2.2251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -2.2220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075    0.4636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -0.2230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848    2.1909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    2.7232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8686   -0.8935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4839   -1.3662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    3.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    3.8101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    2.9346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    4.3807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    3.8484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4739    3.3476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0672    3.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9567    5.5071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2337   -4.0716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6402   -4.7572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8704    4.5173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3492    5.2519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6147    5.7307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5577    6.0762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6821    6.1236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6347    5.2480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3290   -4.7628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9225   -4.0771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 37  1  0  0  0  0
 28  2  1  1  0  0  0
  2 74  1  0  0  0  0
  3 31  2  0  0  0  0
  4  7  2  0  0  0  0
 18  5  1  1  0  0  0
  5 31  1  0  0  0  0
  5 68  1  0  0  0  0
  6  7  1  0  0  0  0
  6 31  1  0  0  0  0
  6 34  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 20  1  1  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 38  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 10 39  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 40  1  0  0  0  0
 12 17  1  0  0  0  0
 12 19  1  0  0  0  0
 12 41  1  6  0  0  0
 13 16  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  1  0  0  0
 15 17  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 23  1  0  0  0  0
 18 50  1  0  0  0  0
 19 27  1  0  0  0  0
 19 29  1  6  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 23  2  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 23 57  1  0  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 25 28  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 26 28  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 27 30  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 28 67  1  0  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
 30 32  1  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 32 33  1  0  0  0  0
 32 75  1  0  0  0  0
 32 76  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 33 77  1  0  0  0  0
 34 37  1  0  0  0  0
 34 78  1  0  0  0  0
 34 79  1  0  0  0  0
 35 80  1  0  0  0  0
 35 81  1  0  0  0  0
 35 82  1  0  0  0  0
 36 83  1  0  0  0  0
 36 84  1  0  0  0  0
 36 85  1  0  0  0  0
 37 86  1  0  0  0  0
 37 87  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3074844

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
865

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7MAAEAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAHgIcCAAADz/hgEYDAALAAgCJAiBCEACAAAAgAAAWCIAIAAiAEAIAgQBEQAAc1gIIAAOQwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(2-chloroethyl)-3-[(3S,7R,10R,13R,17R)-17-[(1R)-1,5-dimethylhexyl]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]-1-nitroso-urea

> <PUBCHEM_IUPAC_CAS_NAME>
1-(2-chloroethyl)-3-[(3S,7R,10R,13R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]-1-nitrosourea

> <PUBCHEM_IUPAC_NAME>
1-(2-chloroethyl)-3-[(3S,7R,10R,13R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]-1-nitrosourea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(2-chloroethyl)-3-[(3S,7R,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-oxidanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]-1-nitroso-urea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(2-chloroethyl)-3-[(3S,7R,10R,13R,17R)-17-[(1R)-1,5-dimethylhexyl]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]-1-nitroso-urea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H50ClN3O3/c1-19(2)7-6-8-20(3)23-9-10-24-27-25(12-14-30(23,24)5)29(4)13-11-22(35)17-21(29)18-26(27)32-28(36)34(33-37)16-15-31/h18-20,22-27,35H,6-17H2,1-5H3,(H,32,36)/t20-,22+,23-,24?,25?,26+,27?,29+,30-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ILVJEJQFZSRDHX-MOQOIKLESA-N

> <PUBCHEM_XLOGP3_AA>
8.3

> <PUBCHEM_EXACT_MASS>
535.354

> <PUBCHEM_MOLECULAR_FORMULA>
C30H50ClN3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
536.198

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)NC(=O)N(CCCl)N=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CCC2[C@@]1(CCC3C2[C@H](C=C4[C@@]3(CC[C@@H](C4)O)C)NC(=O)N(CCCl)N=O)C

> <PUBCHEM_CACTVS_TPSA>
82

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
535.354

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  39  3
11  40  3
12  41  6
14  24  5
19  29  6
28  2  5
18  5  5
8  20  5
9  38  3

$$$$
123976
  -OEChem-03091715332D

 75 78  0     1  0  0  0  0  0999 V2000
    2.5357   -3.9299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0532    3.8479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -0.8776    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -1.8776    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -2.3776    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -1.8776    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750   -0.5728    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -2.3844    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -2.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -0.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -1.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -3.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    0.3777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    0.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -3.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -1.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -1.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -3.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -2.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    0.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -3.4332    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5179    1.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    1.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    1.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    2.6912    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7425    2.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0962    3.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -2.7228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -2.7969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -1.4526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7148   -0.4410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    0.0974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2969   -3.9995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -3.3036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6745   -1.3797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7443   -4.4486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8004   -2.4497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848   -0.0358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    0.4965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -4.0532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    1.5360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    1.5834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    0.7079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    2.1541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    1.6218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4739    1.1210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0672    1.6533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9567    3.2805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7631    2.2777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3564    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5577    3.8495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6821    3.8969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6347    3.0214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6599    3.9758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 23  1  1  1  0  0  0
  1 66  1  0  0  0  0
  2 28  1  0  0  0  0
  2 75  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 30  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 31  1  1  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 32  1  6  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 33  1  6  0  0  0
  8 11  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  1  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 18  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  6  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 23  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 23  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 25  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 25 26  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 26 27  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  1  0  0  0
 27 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
123976

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
612

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(1R,5R)-6-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,6R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,6R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R,6R)-6-methyl-7-oxidanyl-heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(1R,5R)-6-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O2/c1-18(17-28)6-5-7-19(2)23-10-11-24-22-9-8-20-16-21(29)12-14-26(20,3)25(22)13-15-27(23,24)4/h8,18-19,21-25,28-29H,5-7,9-17H2,1-4H3/t18-,19-,21+,22+,23-,24+,25+,26+,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FYHRJWMENCALJY-YSQMORBQSA-N

> <PUBCHEM_XLOGP3_AA>
7.1

> <PUBCHEM_EXACT_MASS>
402.35

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O2

> <PUBCHEM_MOLECULAR_WEIGHT>
402.663

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)CO

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
402.35

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  5
14  24  6
27  29  5
3  15  5
4  30  6
5  31  5
6  32  6
7  33  6
9  19  5

$$$$
86601307
  -OEChem-03091715332D

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  5 34  1  1  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 35  1  6  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 36  1  6  0  0  0
  8 11  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  1  0  0  0
 10 12  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 18  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  6  0  0  0
 14 47  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 23  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 23  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 22 25  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 25 26  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 26 27  1  0  0  0  0
 26 69  1  0  0  0  0
 26 70  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 72  1  0  0  0  0
 28 30  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
 29 75  1  0  0  0  0
 29 76  1  0  0  0  0
 29 77  1  0  0  0  0
 30 31  1  0  0  0  0
 30 78  1  0  0  0  0
 30 79  1  0  0  0  0
 31 32  1  0  0  0  0
 31 80  1  0  0  0  0
 32 81  1  0  0  0  0
 32 82  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
86601307

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
699

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAEgAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAABgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethyl-7-(oxiran-2-yl)heptyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-8-(2-oxiranyl)octan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-8-(oxiran-2-yl)octan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-8-(oxiran-2-yl)octan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethyl-7-(oxiran-2-yl)heptyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H50O2/c1-20(8-10-24-19-32-24)6-5-7-21(2)26-12-13-27-25-11-9-22-18-23(31)14-16-29(22,3)28(25)15-17-30(26,27)4/h9,20-21,23-28,31H,5-8,10-19H2,1-4H3/t20?,21-,23+,24?,25+,26-,27+,28+,29+,30-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DEMJNFQYPIGWOI-QXQPBFSYSA-N

> <PUBCHEM_XLOGP3_AA>
8.4

> <PUBCHEM_EXACT_MASS>
442.381

> <PUBCHEM_MOLECULAR_FORMULA>
C30H50O2

> <PUBCHEM_MOLECULAR_WEIGHT>
442.728

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)CCC5CO5

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)CCC1CO1)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C

> <PUBCHEM_CACTVS_TPSA>
32.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
442.381

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  5
14  24  6
27  29  3
3  15  5
31  30  3
4  33  6
5  34  5
6  35  6
7  36  6
9  19  5

$$$$
92192
  -OEChem-03091715332D

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    6.1332   -3.8741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9288   -0.8190    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1968   -0.8190    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0628   -1.3190    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2868   -1.3258    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750    0.4857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.4120   -1.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1642    1.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4749    2.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7640    3.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7425    3.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0962    4.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9329   -0.3940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6193   -2.6643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2993    0.2941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -0.3211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1848    1.0228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    1.5551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    2.5946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0564    1.7665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    3.2127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -2.5592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
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 23  2  1  1  0  0  0
  2 66  1  0  0  0  0
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  5 31  1  6  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
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  7 18  1  0  0  0  0
  7 33  1  1  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 21  1  1  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
  9 34  1  6  0  0  0
 10 11  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 13  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 22  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  6  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 19  2  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 23  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 22 23  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 23 58  1  0  0  0  0
 24 26  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 26 27  1  0  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 27 28  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 70  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 30 74  1  0  0  0  0
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
92192

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
644

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAADAAAD1SggAICAAAAAgCAACBCAAAAAAAgAAAICAAAAAgAFAIAAQAAUAAFgAAIAAOA4PQPgAAAAAAAAADAAAYQADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-5-hydroperoxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,8S,9S,10R,13R,14S,17R)-5-hydroperoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-5-hydroperoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-5-(dioxidanyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-5-hydroperoxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O3/c1-18(2)7-6-8-19(3)22-9-10-23-21-12-16-27(30-29)17-20(28)11-15-26(27,5)24(21)13-14-25(22,23)4/h12,16,18-24,28-29H,6-11,13-15,17H2,1-5H3/t19-,20+,21+,22-,23+,24+,25-,26-,27?/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CUIXDAUTEMBARD-JYHISOCBSA-N

> <PUBCHEM_XLOGP3_AA>
7.7

> <PUBCHEM_EXACT_MASS>
418.345

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O3

> <PUBCHEM_MOLECULAR_WEIGHT>
418.662

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2C=CC4(C3(CCC(C4)O)C)OO)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=CC4([C@@]3(CC[C@@H](C4)O)C)OO)C

> <PUBCHEM_CACTVS_TPSA>
49.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
418.345

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  1  3
16  25  6
23  2  5
4  17  5
5  31  6
6  32  6
7  33  5
8  21  5
9  34  6

$$$$
12303139
  -OEChem-03091715332D

 74 77  0     1  0  0  0  0  0999 V2000
    2.3079   -2.8902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8331   -0.3384    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8331   -1.3384    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9670   -1.8384    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1010   -1.3384    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7793   -0.0336    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9670    0.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1910   -1.8452    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7793   -1.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1010   -0.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3629   -0.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9831   -2.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0899    0.9169    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8331    0.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1830   -2.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2642   -1.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0851   -3.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1987   -0.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2476   -3.4365    0.0000 C   1  0  0  0  0  0  0  0  0  0  0  0
    3.3163   -1.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0684    1.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3079   -2.8940    0.0000 C   1  0  2  0  0  0  0  0  0  0  0  0
    8.4221    1.6612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3791    2.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3576    2.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6683    3.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6468    3.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0004    3.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9230   -2.1836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7064   -2.2577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8371   -0.9134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6190    0.0982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3656    0.6366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5685    0.6366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5282   -2.2100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3167   -1.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8890    0.2442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4904   -0.4460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8238   -1.2531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8238   -0.4236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2011   -3.4603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5922   -2.7644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2826    1.5062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4531    0.6616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8331    1.2816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2131    0.6616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6724   -0.8145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8742   -0.7991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0874   -4.0276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8187   -0.8500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2035   -0.2253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5787   -0.8405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9396   -3.9747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5596   -3.9723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1117   -1.2238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046   -1.9105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0890    0.5034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6823    1.0358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9958   -3.4298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8836    2.0752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0080    2.1226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9606    1.2471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3585    2.6933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7653    2.1610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3782    1.6602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9714    2.1925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0616    3.1025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4619    4.3887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7746    2.8299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5864    4.4361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5390    3.5606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2535    3.5644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5189    4.0433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 22  1  1  1  0  0  0
  1 65  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  1  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 29  1  6  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 30  1  1  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 31  1  6  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 32  1  6  0  0  0
  7 10  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  1  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 17  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 21  1  0  0  0  0
 13 23  1  6  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 22  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 22  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 24  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 25  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 25 26  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 68  1  0  0  0  0
 27 70  1  0  0  0  0
 27 73  1  0  0  0  0
 27 74  1  0  0  0  0
 28 69  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
M  ISO  2  19  13  22  13
M  END
> <PUBCHEM_COMPOUND_CID>
12303139

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
591

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1/i17+1,21+1

> <PUBCHEM_IUPAC_INCHIKEY>
HVYWMOMLDIMFJA-WKKCFSIESA-N

> <PUBCHEM_XLOGP3>
8.7

> <PUBCHEM_EXACT_MASS>
388.362

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O

> <PUBCHEM_MOLECULAR_WEIGHT>
388.649

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[13C@@H]([13CH2]4)O)C)C

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
388.362

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
2

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
22  1  5
13  23  6
2  14  5
3  29  6
4  30  5
5  31  6
6  32  6
8  18  5

$$$$
3074840
  -OEChem-03091715332D

 93 96  0     1  0  0  0  0  0999 V2000
   10.6121   -6.4070    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -0.9583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9853   -3.9372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4492   -3.8972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8339   -2.4273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7172   -3.9172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5774   -3.4072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.0940    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    1.0940    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0628    0.5940    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1968    1.0940    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.8750    2.3987    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2868    0.5872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628    2.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750    0.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968    2.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -0.4475    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4586    1.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    3.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    3.3493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2787   -0.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599    1.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -0.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945    1.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9506   -0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -1.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120    0.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    3.5555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -0.4617    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5179    4.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9622   -1.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    4.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    4.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    5.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8455   -3.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7425    5.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0962    6.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7288   -4.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6005   -5.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188    0.2488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022    0.1747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329    1.5190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7148    2.5306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    3.0690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    3.0690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5577    6.8211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6347    5.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5235   -5.5022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2123   -5.5077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8058   -4.8221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 39  1  0  0  0  0
 29  2  1  1  0  0  0
  2 79  1  0  0  0  0
  3 35  2  0  0  0  0
  4  7  2  0  0  0  0
  5 31  1  0  0  0  0
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  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 10 11  1  0  0  0  0
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 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 24  1  1  0  0  0
 14 16  1  0  0  0  0
 14 44  1  0  0  0  0
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 17 25  1  1  0  0  0
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 20 30  1  6  0  0  0
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 21 23  2  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 23 59  1  0  0  0  0
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 25 64  1  0  0  0  0
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 26 66  1  0  0  0  0
 27 29  1  0  0  0  0
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 37 85  1  0  0  0  0
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 38 90  1  0  0  0  0
 38 91  1  0  0  0  0
 39 92  1  0  0  0  0
 39 93  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3074840

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
896

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/MAAEAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAHgIcCAAADxfhgEYDAALAAgCJAiBCEAAAAAAgAAAWCIAIAAiAEAIAgQBEQAAc1gIIAAOQwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(2-chloroethyl)-3-[2-[(3S,7R,10R,13R,17R)-17-[(1R)-1,5-dimethylhexyl]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]ethyl]-1-nitroso-urea

> <PUBCHEM_IUPAC_CAS_NAME>
1-(2-chloroethyl)-3-[2-[(3S,7R,10R,13R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]ethyl]-1-nitrosourea

> <PUBCHEM_IUPAC_NAME>
1-(2-chloroethyl)-3-[2-[(3S,7R,10R,13R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]ethyl]-1-nitrosourea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(2-chloroethyl)-3-[2-[(3S,7R,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-oxidanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]ethyl]-1-nitroso-urea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(2-chloroethyl)-3-[2-[(3S,7R,10R,13R,17R)-17-[(1R)-1,5-dimethylhexyl]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]ethyl]-1-nitroso-urea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C32H54ClN3O3/c1-21(2)7-6-8-22(3)26-9-10-27-29-23(13-17-34-30(38)36(35-39)18-16-33)19-24-20-25(37)11-14-31(24,4)28(29)12-15-32(26,27)5/h19,21-23,25-29,37H,6-18,20H2,1-5H3,(H,34,38)/t22-,23+,25+,26-,27?,28?,29?,31+,32-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XTCOHWUSVRKHQA-ZSVLFXOESA-N

> <PUBCHEM_XLOGP3_AA>
8.9

> <PUBCHEM_EXACT_MASS>
563.385

> <PUBCHEM_MOLECULAR_FORMULA>
C32H54ClN3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
564.252

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)CCNC(=O)N(CCCl)N=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CCC2[C@@]1(CCC3C2[C@H](C=C4[C@@]3(CC[C@@H](C4)O)C)CCNC(=O)N(CCCl)N=O)C

> <PUBCHEM_CACTVS_TPSA>
82

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
563.385

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  41  3
11  42  3
12  43  6
13  24  5
17  25  5
29  2  5
20  30  6
8  19  5
9  40  3

$$$$
92113
  -OEChem-03091715332D

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   11.5577    4.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3492    3.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6821    4.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6347    3.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6147    3.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 22  1  1  1  0  0  0
  1 66  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  1  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 30  1  6  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 31  1  1  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 32  1  6  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 33  1  6  0  0  0
  7 10  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  1  0  0  0
  9 11  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 17  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 21  1  0  0  0  0
 13 23  1  6  0  0  0
 13 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 22  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 22  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 24  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 25  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 67  1  0  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 72  1  0  0  0  0
 28 75  1  0  0  0  0
 29 71  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
92113

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
659

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethyl-4-methylene-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methyleneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylidene-heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-4-isopropyl-1-methyl-pent-4-enyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18,20,22-26,29H,3,7-8,10-17H2,1-2,4-6H3/t20-,22+,23+,24-,25+,26+,27+,28-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
INDVLXYUCBVVKW-PXBBAZSNSA-N

> <PUBCHEM_XLOGP3_AA>
8.6

> <PUBCHEM_EXACT_MASS>
398.355

> <PUBCHEM_MOLECULAR_FORMULA>
C28H46O

> <PUBCHEM_MOLECULAR_WEIGHT>
398.675

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(=C)CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
398.355

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
22  1  5
13  23  6
2  14  5
3  30  6
4  31  5
5  32  6
6  33  6
8  18  5

$$$$
90470716
  -OEChem-03091715332D

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    7.3955   -1.3204    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5294   -1.8204    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6634   -1.3204    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3417   -0.0156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5294    0.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7534   -1.8272    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3417   -1.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6634   -0.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9253   -0.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5455   -2.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6524    0.9349    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3955    0.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7454   -2.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8266   -1.2631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6475   -3.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7611   -0.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8787   -1.7911    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6309    1.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703   -2.8760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9845    1.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9415    2.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9200    2.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2307    3.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2092    3.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5628    3.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4854   -2.1656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2688   -2.2397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3995   -0.8954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1814    0.1163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9280    0.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1309    0.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0907   -2.1920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8791   -1.9343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4514    0.2623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0528   -0.4280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3862   -1.2351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3862   -0.4056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7635   -3.4423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1546   -2.7464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8450    1.5242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0155    0.6796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3955    1.2996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7755    0.6796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8430   -0.4133    0.0000 H   2  0  0  0  0  0  0  0  0  0  0  0
    3.2951   -0.9439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6499   -4.0096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3811   -0.8320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7659   -0.2072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1412   -0.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4127   -3.8945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2109   -3.8914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1475   -1.3576    0.0000 H   2  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -2.0959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6514    0.5215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2447    1.0538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3352   -2.5629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4460    2.0933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5704    2.1407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5230    1.2651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9210    2.7113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3277    2.1790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.9927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9406    1.6782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5338    2.2105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4233    3.8377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3371    2.8479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8159    3.5824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0813    4.0613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0243    4.4067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1488    4.4542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1014    3.5786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 22  1  1  1  0  0  0
  1 65  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  1  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 29  1  6  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 30  1  1  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 31  1  6  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 32  1  6  0  0  0
  7 10  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  1  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 17  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 21  1  0  0  0  0
 13 23  1  6  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 47  1  6  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 22  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 22  1  0  0  0  0
 20 55  1  6  0  0  0
 20 56  1  0  0  0  0
 21 24  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 25  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 25 26  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 68  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
M  ISO  2  47   3  55   3
M  END
> <PUBCHEM_COMPOUND_CID>
90470716

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
591

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,2R,3R,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-1,2-ditritio-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,2R,3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2-ditritio-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
(1S,2R,3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2-ditritio-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,2R,3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2-ditritio-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,2R,3R,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-1,2-ditritio-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1/i13T,15T/t13-,15+,19-,21+,22+,23-,24+,25+,26+,27-

> <PUBCHEM_IUPAC_INCHIKEY>
HVYWMOMLDIMFJA-NXZMGSMJSA-N

> <PUBCHEM_XLOGP3>
8.7

> <PUBCHEM_EXACT_MASS>
390.371

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O

> <PUBCHEM_MOLECULAR_WEIGHT>
390.68

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
[H][C@@]1([C@@H](CC2=CC[C@H]3[C@@H]4CC[C@@H]([C@]4(CC[C@@H]3[C@]2([C@@]1([H])[3H])C)C)[C@H](C)CCCC(C)C)O)[3H]

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
390.371

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
2

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
22  1  5
13  23  6
16  47  6
2  14  5
20  55  6
3  29  6
4  30  5
5  31  6
6  32  6
8  18  5

$$$$
52931412
  -OEChem-03091715332D

 84 87  0     1  0  0  0  0  0999 V2000
    2.5357   -3.7629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -0.7105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -1.7105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -2.2105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -1.7105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750   -0.4058    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -2.2174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -2.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -0.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -1.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -3.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    0.5447    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    0.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -3.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -1.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -1.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -3.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    0.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -2.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -3.2662    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5179    1.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    1.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    1.9077    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.7640    2.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1212    1.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0747    3.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7146    2.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8135    3.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0997    1.3696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8106    0.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -2.5558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -2.6298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -1.2855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7148   -0.2739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    0.2644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    0.2644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -2.5822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -2.3245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847   -0.1279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -0.8182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -1.6253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.7958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -3.8324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -3.1366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783    1.1340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    0.2895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.9095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    0.2895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -1.1866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -1.1713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -4.3998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -1.2222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993   -0.5974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -1.2126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -4.2847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -4.2816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848    0.1313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    0.6636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -1.5960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -2.2826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -3.8862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    1.7031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    1.7505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    0.8750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    2.3211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    1.7888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0393    2.3691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5219    1.9582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3039    2.3549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0061    3.7582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2242    3.3615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6209    2.5795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9072    3.1368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6640    3.6161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2673    4.3980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4854    4.0013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2276    0.7629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7064    1.4974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9719    1.9763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2039    0.0850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2246   -0.2486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 22  1  1  1  0  0  0
  1 70  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  1  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 33  1  6  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 34  1  1  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 35  1  6  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 36  1  6  0  0  0
  7 10  1  0  0  0  0
  7 37  1  0  0  0  0
  7 38  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  1  0  0  0
  9 11  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
 12 17  1  0  0  0  0
 12 45  1  0  0  0  0
 12 46  1  0  0  0  0
 13 20  1  0  0  0  0
 13 23  1  6  0  0  0
 13 47  1  0  0  0  0
 14 48  1  0  0  0  0
 14 49  1  0  0  0  0
 14 50  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 21  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 17 53  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 19 22  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 20 24  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 21 22  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
 22 63  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 24 25  1  0  0  0  0
 24 67  1  0  0  0  0
 24 68  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 69  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  2  0  0  0  0
 28 77  1  0  0  0  0
 28 78  1  0  0  0  0
 28 79  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 29 76  1  0  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
 30 75  1  0  0  0  0
 31 80  1  0  0  0  0
 31 81  1  0  0  0  0
 31 82  1  0  0  0  0
 32 83  1  0  0  0  0
 32 84  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52931412

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
740

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-4-tert-butyl-1,5-dimethyl-hex-5-enyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-tert-butyl-6-methylhept-6-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-tert-butyl-6-methylhept-6-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-tert-butyl-6-methyl-hept-6-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-4-tert-butyl-1,5-dimethyl-hex-5-enyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C31H52O/c1-20(2)25(29(4,5)6)12-9-21(3)26-13-14-27-24-11-10-22-19-23(32)15-17-30(22,7)28(24)16-18-31(26,27)8/h10,21,23-28,32H,1,9,11-19H2,2-8H3/t21-,23+,24+,25?,26-,27+,28+,30+,31-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XSDDNSUCLCIHER-PIANLKICSA-N

> <PUBCHEM_XLOGP3_AA>
9.9

> <PUBCHEM_EXACT_MASS>
440.402

> <PUBCHEM_MOLECULAR_FORMULA>
C31H52O

> <PUBCHEM_MOLECULAR_WEIGHT>
440.756

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCC(C(=C)C)C(C)(C)C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCC(C(=C)C)C(C)(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
440.402

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
22  1  5
13  23  6
2  14  5
25  24  3
3  33  6
4  34  5
5  35  6
6  36  6
8  18  5

$$$$
52931380
  -OEChem-03091715332D

 76 79  0     1  0  0  0  0  0999 V2000
   10.8321    0.1097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -3.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -0.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -1.6074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -2.1074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -1.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750   -0.3027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -2.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    0.6478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -3.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    0.8540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   11.4387    0.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6821    4.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6347    3.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 66  1  0  0  0  0
 23  2  1  1  0  0  0
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 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
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 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52931380

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
693

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,8S,9S,10R,13S,14S,17R)-17-[(1S,2S)-2-hydroxy-1,5-dimethyl-4-methylene-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3S)-3-hydroxy-6-methyl-5-methyleneheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
(3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3S)-3-hydroxy-6-methyl-5-methylideneheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S,3S)-6-methyl-5-methylidene-3-oxidanyl-heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,8S,9S,10R,13S,14S,17R)-17-[(1S,2S)-2-hydroxy-4-isopropyl-1-methyl-pent-4-enyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H46O2/c1-17(2)18(3)15-26(30)19(4)23-9-10-24-22-8-7-20-16-21(29)11-13-27(20,5)25(22)12-14-28(23,24)6/h7,17,19,21-26,29-30H,3,8-16H2,1-2,4-6H3/t19-,21-,22-,23+,24-,25-,26-,27-,28+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ABTDMVGTVHLKEM-FPVAKRSQSA-N

> <PUBCHEM_XLOGP3_AA>
7.5

> <PUBCHEM_EXACT_MASS>
414.35

> <PUBCHEM_MOLECULAR_FORMULA>
C28H46O2

> <PUBCHEM_MOLECULAR_WEIGHT>
414.674

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(=C)CC(C(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)[C@H](CC(=C)C(C)C)O

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
414.35

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
22  1  6
14  24  6
23  2  5
3  15  5
4  31  6
5  32  5
6  33  6
7  34  6
9  19  5

$$$$
21159897
  -OEChem-03091715332D

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  7 10  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 14  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  1  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 17  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 17  2  0  0  0  0
 14 19  1  0  0  0  0
 15 22  1  6  0  0  0
 15 23  1  0  0  0  0
 15 44  1  0  0  0  0
 16 20  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 21  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 21  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 55  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 23 24  2  0  0  0  0
 23 59  1  0  0  0  0
 24 25  1  0  0  0  0
 24 61  1  0  0  0  0
 25 26  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21159897

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
589

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAICAAAAAgAEAIAAQAAQAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(E,1R)-1-methylpent-2-enyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-hex-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-hex-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-hex-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(E,1R)-1-methylpent-2-enyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H40O/c1-5-6-7-17(2)21-10-11-22-20-9-8-18-16-19(26)12-14-24(18,3)23(20)13-15-25(21,22)4/h6-8,17,19-23,26H,5,9-16H2,1-4H3/b7-6+/t17-,19+,20+,21-,22+,23+,24+,25-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XDPJDMBYHDXXRP-GVXIOPDWSA-N

> <PUBCHEM_XLOGP3>
7.1

> <PUBCHEM_EXACT_MASS>
356.308

> <PUBCHEM_MOLECULAR_FORMULA>
C25H40O

> <PUBCHEM_MOLECULAR_WEIGHT>
356.594

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
356.308

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
21  1  5
15  22  6
2  13  5
3  27  6
4  28  5
5  29  6
6  30  6
8  18  5

$$$$
10050426
  -OEChem-03091715332D

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    2.8641   -3.6531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9892   -1.6074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1232   -2.1074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2572   -1.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9354   -0.3027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1232   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2461    0.6478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9892    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4037   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2246    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.1631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5783    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5353    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5138    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1564    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    2.8718   -1.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038   -2.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0792   -2.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9933   -1.1824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7751   -0.1708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5217    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7247    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6844   -2.4791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4728   -2.2214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6466   -0.7151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9799   -0.6927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7484   -3.0334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6394    0.5200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6092    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892    1.0126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3692    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8285   -1.0835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0304   -1.0682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2436   -4.2967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9748   -1.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3596   -0.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7349   -1.1095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0064   -4.1816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8047   -4.1785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1276    1.9234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7288   -4.0064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0170    3.5506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3460   -2.2664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9502   -1.5747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2722   -1.1797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -1.1766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9308    2.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4096    3.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6751    3.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6181    4.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7425    4.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6951    3.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7940   -1.5663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3929   -2.2551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 23  1  1  1  0  0  0
  1 27  1  0  0  0  0
  2 27  1  0  0  0  0
  2 33  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 35  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 36  1  1  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 37  1  6  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 38  1  6  0  0  0
  8 11  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  1  0  0  0
 10 12  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
 12 45  1  0  0  0  0
 12 46  1  0  0  0  0
 13 18  1  0  0  0  0
 13 47  1  0  0  0  0
 13 48  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  6  0  0  0
 14 49  1  0  0  0  0
 15 50  1  0  0  0  0
 15 51  1  0  0  0  0
 15 52  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 18 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 20 23  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 21 23  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
 22 25  1  0  0  0  0
 22 63  1  0  0  0  0
 22 64  1  0  0  0  0
 23 65  1  0  0  0  0
 24 66  1  0  0  0  0
 24 67  1  0  0  0  0
 24 68  1  0  0  0  0
 25 26  1  0  0  0  0
 25 69  1  0  0  0  0
 25 70  1  0  0  0  0
 26 28  1  0  0  0  0
 26 71  1  0  0  0  0
 26 72  1  0  0  0  0
 27 29  1  0  0  0  0
 27 73  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 74  1  0  0  0  0
 29 32  1  0  0  0  0
 29 75  1  0  0  0  0
 29 76  1  0  0  0  0
 30 79  1  0  0  0  0
 30 80  1  0  0  0  0
 30 81  1  0  0  0  0
 31 82  1  0  0  0  0
 31 83  1  0  0  0  0
 31 84  1  0  0  0  0
 32 34  1  0  0  0  0
 32 77  1  0  0  0  0
 32 78  1  0  0  0  0
 33 34  1  0  0  0  0
 33 85  1  0  0  0  0
 33 86  1  0  0  0  0
 34 87  1  0  0  0  0
 34 88  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10050426

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
727

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAA0YIEAAAAAAGCAAAAAGgAAAAAADxSwgAMCCAAABACAAiBCAAAAAAAgAAAACAAAAAgQAAIAAQAiAAAEwAAMAAOA4PgPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]tetrahydropyran

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane

> <PUBCHEM_IUPAC_NAME>
2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]tetrahydropyran

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C32H54O2/c1-22(2)9-8-10-23(3)27-14-15-28-26-13-12-24-21-25(34-30-11-6-7-20-33-30)16-18-31(24,4)29(26)17-19-32(27,28)5/h12,22-23,25-30H,6-11,13-21H2,1-5H3/t23-,25+,26+,27-,28+,29+,30?,31+,32-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JTBDYRSHSZVOOZ-PLPSISHMSA-N

> <PUBCHEM_XLOGP3_AA>
9.9

> <PUBCHEM_EXACT_MASS>
470.412

> <PUBCHEM_MOLECULAR_FORMULA>
C32H54O2

> <PUBCHEM_MOLECULAR_WEIGHT>
470.782

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5CCCCO5)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC5CCCCO5)C)C

> <PUBCHEM_CACTVS_TPSA>
18.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
470.412

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  5
14  24  6
27  73  3
3  15  5
4  35  6
5  36  5
6  37  6
7  38  6
9  19  5

$$$$
3074841
  -OEChem-03091715332D

 97100  0     1  0  0  0  0  0999 V2000
   10.6121   -6.4070    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -0.9583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6825   -0.9174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9853   -3.9372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4492   -3.8972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8339   -2.4273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7172   -3.9172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5774   -3.4072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.0940    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    1.0940    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0628    0.5940    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1968    1.0940    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.8750    2.3987    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2868    0.5872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628    2.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750    0.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968    2.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -0.4475    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4586    1.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -0.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    3.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    3.3493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3599    1.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -0.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9506   -0.9375    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2945    1.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -1.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120    0.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -0.4617    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1642    3.5555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5179    4.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9622   -1.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8108   -0.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    4.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    4.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    5.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8455   -3.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7425    5.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0962    6.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7288   -4.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6005   -5.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188    0.2488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022    0.1747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329    1.5190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7148    2.5306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    3.0690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    3.0690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240    0.2224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124    0.4801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    2.6766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    1.9864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0848   -1.0675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195    1.1793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195    2.0087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    3.0940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    3.7140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    3.0940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783    3.9386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681    1.6179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700    1.6333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -1.5952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9408   -0.0875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145    1.5824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993    2.2071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745    1.5919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -1.4801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -1.4771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075    1.2086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004    0.5219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -1.0817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848    2.9358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    3.4681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    4.5076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    4.5550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    3.6795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3504   -1.8368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7569   -2.5224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2038    0.0521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4068    0.0428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    5.1257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    4.5934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3672   -2.1112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4739    4.0926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0672    4.6249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2159   -0.6012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1781    5.2013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5577    6.8211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6821    6.8685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6347    5.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8704    5.2623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3492    5.9968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6147    6.4756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1170   -4.8166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5235   -5.5022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2123   -5.5077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8058   -4.8221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 41  1  0  0  0  0
 29  2  1  1  0  0  0
  2 82  1  0  0  0  0
  3 33  1  0  0  0  0
  3 86  1  0  0  0  0
  4 37  2  0  0  0  0
  5  8  2  0  0  0  0
  6 32  1  0  0  0  0
  6 37  1  0  0  0  0
  6 83  1  0  0  0  0
  7  8  1  0  0  0  0
  7 37  1  0  0  0  0
  7 40  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
  9 21  1  1  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 10 42  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 11 43  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 12 44  1  0  0  0  0
 13 19  1  0  0  0  0
 13 22  1  0  0  0  0
 13 45  1  6  0  0  0
 14 20  1  0  0  0  0
 14 23  1  0  0  0  0
 14 26  1  1  0  0  0
 15 17  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 19  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  1  1  0  0  0
 18 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 24  2  0  0  0  0
 20 27  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 30  1  0  0  0  0
 22 31  1  6  0  0  0
 22 58  1  0  0  0  0
 23 28  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 24 61  1  0  0  0  0
 25 32  1  0  0  0  0
 25 33  1  0  0  0  0
 25 62  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 27 29  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 28 29  1  0  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 29 70  1  0  0  0  0
 30 34  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
 31 73  1  0  0  0  0
 31 74  1  0  0  0  0
 31 75  1  0  0  0  0
 32 76  1  0  0  0  0
 32 77  1  0  0  0  0
 33 78  1  0  0  0  0
 33 79  1  0  0  0  0
 34 35  1  0  0  0  0
 34 80  1  0  0  0  0
 34 81  1  0  0  0  0
 35 36  1  0  0  0  0
 35 84  1  0  0  0  0
 35 85  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 36 87  1  0  0  0  0
 38 91  1  0  0  0  0
 38 92  1  0  0  0  0
 38 93  1  0  0  0  0
 39 88  1  0  0  0  0
 39 89  1  0  0  0  0
 39 90  1  0  0  0  0
 40 41  1  0  0  0  0
 40 94  1  0  0  0  0
 40 95  1  0  0  0  0
 41 96  1  0  0  0  0
 41 97  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3074841

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
945

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/OAAEAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAHgIcCAAADxfhgEYDAALAAgCJAiBCEAAAAAAgAAAWCIAIAAiAEAIAgQBEQAAe1gIIAAOQwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(2-chloroethyl)-3-[2-[(3S,7R,10R,13R,17R)-17-[(1R)-1,5-dimethylhexyl]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]-3-hydroxy-propyl]-1-nitroso-urea

> <PUBCHEM_IUPAC_CAS_NAME>
1-(2-chloroethyl)-3-[3-hydroxy-2-[(3S,7R,10R,13R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]propyl]-1-nitrosourea

> <PUBCHEM_IUPAC_NAME>
1-(2-chloroethyl)-3-[3-hydroxy-2-[(3S,7R,10R,13R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]propyl]-1-nitrosourea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(2-chloroethyl)-3-[2-[(3S,7R,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-oxidanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]-3-oxidanyl-propyl]-1-nitroso-urea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(2-chloroethyl)-3-[2-[(3S,7R,10R,13R,17R)-17-[(1R)-1,5-dimethylhexyl]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]-3-hydroxy-propyl]-1-nitroso-urea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C33H56ClN3O4/c1-21(2)7-6-8-22(3)27-9-10-28-30-26(23(20-38)19-35-31(40)37(36-41)16-15-34)18-24-17-25(39)11-13-32(24,4)29(30)12-14-33(27,28)5/h18,21-23,25-30,38-39H,6-17,19-20H2,1-5H3,(H,35,40)/t22-,23?,25+,26-,27-,28?,29?,30?,32+,33-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZEJUTJNGMIKUTK-BPXUUHLCSA-N

> <PUBCHEM_XLOGP3_AA>
8.1

> <PUBCHEM_EXACT_MASS>
593.396

> <PUBCHEM_MOLECULAR_FORMULA>
C33H56ClN3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
594.278

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)C(CNC(=O)N(CCCl)N=O)CO)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CCC2[C@@]1(CCC3C2[C@H](C=C4[C@@]3(CC[C@@H](C4)O)C)C(CNC(=O)N(CCCl)N=O)CO)C

> <PUBCHEM_CACTVS_TPSA>
102

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
593.396

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  42  3
11  43  3
12  44  3
13  45  6
14  26  5
18  25  5
29  2  5
22  31  6
25  62  3
9  21  5

$$$$
92819
  -OEChem-03091715332D

123126  0     1  0  0  0  0  0999 V2000
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M  END
> <PUBCHEM_COMPOUND_CID>
92819

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1020

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
21

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiDSCAAAAAAgAAAICAEAAAgAABIAAQACAAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octadeca-9,12-dienoate

> <PUBCHEM_IUPAC_CAS_NAME>
octadeca-9,12-dienoic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octadeca-9,12-dienoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octadeca-9,12-dienoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
octadeca-9,12-dienoic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C45H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h11-12,14-15,26,35-36,38-42H,7-10,13,16-25,27-34H2,1-6H3/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NAACPBBQTFFYQB-XNTGVSEISA-N

> <PUBCHEM_XLOGP3_AA>
15.9

> <PUBCHEM_EXACT_MASS>
648.585

> <PUBCHEM_MOLECULAR_FORMULA>
C45H76O2

> <PUBCHEM_MOLECULAR_WEIGHT>
649.101

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC=CCC=CCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC=CCC=CCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
648.585

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
47

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  5
14  24  6
3  15  5
38  39  1
4  48  6
41  42  1
5  49  5
6  50  6
7  51  6
9  19  5

$$$$
6473742
  -OEChem-03091715332D

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 51122  1  0  0  0  0
 52 53  1  0  0  0  0
 52 55  1  0  0  0  0
 52123  1  0  0  0  0
 52124  1  0  0  0  0
 53 56  1  0  0  0  0
 53125  1  0  0  0  0
 53126  1  0  0  0  0
 54131  1  0  0  0  0
 54132  1  0  0  0  0
 54133  1  0  0  0  0
 55 59  1  0  0  0  0
 55127  1  0  0  0  0
 55128  1  0  0  0  0
 56 60  1  0  0  0  0
 56129  1  0  0  0  0
 56130  1  0  0  0  0
 58 61  1  0  0  0  0
 58134  1  0  0  0  0
 58135  1  0  0  0  0
 59 62  1  0  0  0  0
 59136  1  0  0  0  0
 59137  1  0  0  0  0
 60 63  1  0  0  0  0
 60138  1  0  0  0  0
 60139  1  0  0  0  0
 61 62  2  0  0  0  0
 61140  1  0  0  0  0
 62141  1  0  0  0  0
 63 64  1  0  0  0  0
 63142  1  0  0  0  0
 63143  1  0  0  0  0
 64144  1  0  0  0  0
 64145  1  0  0  0  0
 64146  1  0  0  0  0
M  CHG  2  16   1  17  -1
M  END
> <PUBCHEM_COMPOUND_CID>
6473742

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1490

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
13

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
42

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/vAIAAAAAAAAAAAAAAAAAASAAAAAgAAAAAAAAAAAAAAAAHgAYCCAADDzhgAYDCAPABRCKQiHWWICAAAAgAAAICAEIAEiDABIAwQAPAAAPhyIKAMO4+KKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1R)-1-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxymethyl]-2-hexadecanoyloxy-ethyl] (Z)-octadec-9-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-9-octadecenoic acid [(2R)-1-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxo-1-pyrimidinyl)-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-3-(1-oxohexadecoxy)propan-2-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(2R)-1-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (Z)-octadec-9-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R)-1-[[(2S,3S,5R)-3-azido-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-3-hexadecanoyloxy-propan-2-yl] (Z)-octadec-9-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-octadec-9-enoic acid [(1R)-1-[[[(2S,3S,5R)-3-azido-5-(2,4-diketo-5-methyl-pyrimidin-1-yl)tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxymethyl]-2-hexadecanoyloxy-ethyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C47H82N5O11P/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-45(54)62-40(36-59-44(53)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)37-60-64(57,58)61-38-42-41(50-51-48)34-43(63-42)52-35-39(3)46(55)49-47(52)56/h18-19,35,40-43H,4-17,20-34,36-38H2,1-3H3,(H,57,58)(H,49,55,56)/b19-18-/t40-,41+,42-,43-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GSUJZGMYSDIRCY-MGZBFPESSA-N

> <PUBCHEM_XLOGP3>
14.1

> <PUBCHEM_EXACT_MASS>
923.575

> <PUBCHEM_MOLECULAR_FORMULA>
C47H82N5O11P

> <PUBCHEM_MOLECULAR_WEIGHT>
924.171

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC1C(CC(O1)N2C=C(C(=O)NC2=O)C)N=[N+]=[N-])OC(=O)CCCCCCCC=CCCCCCCCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)C)N=[N+]=[N-])OC(=O)CCCCCCC/C=C\CCCCCCCC

> <PUBCHEM_CACTVS_TPSA>
181

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
923.575

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
64

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
21  13  6
13  23  8
13  24  8
18  14  5
15  24  8
15  26  8
19  22  6
23  25  8
25  26  8
41  9  6

$$$$
189830
  -OEChem-03091715332D

156160  0     1  0  0  0  0  0999 V2000
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    0.5369    9.1709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0387    9.1709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0420    2.5741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1760    2.0741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.9882   14.3819    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5252    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5169    1.0185    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.5718   13.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2774    5.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2989   15.3325    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0420   15.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3919   11.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6310    5.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4731   13.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2940   11.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4077   13.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4565   10.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5252   12.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2774   15.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5881    5.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5169   11.5215    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6310   16.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5881   16.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5666    6.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8772    7.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5666   16.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8772   17.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8557    7.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2094    7.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2094   18.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1320    1.7289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9154    1.6548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0461    2.9991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8279    4.0108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5745    4.5491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7775    4.5491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3952    0.1757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0979    4.1568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6994    3.4665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7372    1.7025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5256    1.9602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4101    0.4522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8012    1.1481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0327    2.6594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0327    3.4889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1320   12.2320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4915    5.4187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9154   12.1579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0592    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0461   13.5022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0276    3.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4124    3.6872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7877    3.0720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8279   14.5138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3207    2.6887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9136    2.0020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5745   15.0522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7775   15.0522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5157    0.3985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7372   12.2056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5256   12.4633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0979   14.6598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6994   13.9696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0327   13.1625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0327   13.9919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4101   10.9553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8012   11.6512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2980    4.4159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8912    4.9483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4915   15.9218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6620   15.0772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0420   15.6972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4220   15.0772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0925    5.9878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2170    6.0352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1696    5.1596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8813   13.6011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0832   13.6165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2964   10.3880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0276   13.5656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4124   14.1903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7877   13.5751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0592   10.5031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8575   10.5062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3207   13.1918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9136   12.5051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2980   14.9190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8912   15.4513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5675    6.6058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9742    6.0735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5157   10.9015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1132    0.8339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0925   16.4908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2170   16.5382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1696   15.6627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5675   17.1089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9742   16.5766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5871    5.5727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1804    6.1050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1132   11.3370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2913    6.6814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5871   16.0758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1804   16.6081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2913   17.1845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9836    6.7424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4624    7.4770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7279    7.9558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6709    8.3012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7953    8.3486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 58152  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
189830

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1130

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OAAAAAAAAAAAAAAAAAAAAYMAAAAwYMGDAAAAAGDAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEwAAIAAOAwPAPgAAAAAAAAADAAAYAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;dihydrate

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;dihydrate

> <PUBCHEM_IUPAC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;dihydrate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;dihydrate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;dihydrate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H48O.C27H46O.2H2O/c2*1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5;;/h18-25,28H,6-17H2,1-5H3;9,18-19,21-25,28H,6-8,10-17H2,1-5H3;2*1H2/t19-,20+,21+,22+,23-,24+,25+,26+,27-;19-,21+,22+,23-,24+,25+,26+,27-;;/m11../s1

> <PUBCHEM_IUPAC_INCHIKEY>
FTBUTXOSWLQPAO-BQXDPFJFSA-N

> <PUBCHEM_EXACT_MASS>
810.747

> <PUBCHEM_MOLECULAR_FORMULA>
C54H98O4

> <PUBCHEM_MOLECULAR_WEIGHT>
811.374

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C.CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C.O.O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C.C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C.O.O

> <PUBCHEM_CACTVS_TPSA>
42.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
810.747

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
58

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
17

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
4

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
30  1  5
10  62  6
12  65  6
19  38  5
48  2  5
20  78  6
22  40  6
23  83  5
25  86  6
27  90  6
31  43  5
37  49  6
5  21  5
6  59  6
7  60  5
8  61  6
9  26  5

$$$$
14448
  -OEChem-03091715332D

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 36 95  1  0  0  0  0
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 37 97  1  0  0  0  0
 38 98  1  0  0  0  0
 38 99  1  0  0  0  0
 38100  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14448

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
797

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiDSCAAAAAAgAAAACAEAAAgAABIAAQACAAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] nonanoate

> <PUBCHEM_IUPAC_CAS_NAME>
nonanoic acid [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] nonanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] nonanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
pelargonic acid [17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C36H62O2/c1-7-8-9-10-11-12-16-34(37)38-29-21-23-35(5)28(25-29)17-18-30-32-20-19-31(27(4)15-13-14-26(2)3)36(32,6)24-22-33(30)35/h17,26-27,29-33H,7-16,18-25H2,1-6H3

> <PUBCHEM_IUPAC_INCHIKEY>
WCLNGBQPTVENHV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
12.7

> <PUBCHEM_EXACT_MASS>
526.475

> <PUBCHEM_MOLECULAR_FORMULA>
C36H62O2

> <PUBCHEM_MOLECULAR_WEIGHT>
526.89

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
526.475

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
8

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  3
14  24  3
3  15  3
4  10  3
5  13  3
6  11  3
7  12  3
9  19  3

$$$$
10525982
  -OEChem-03091715332D

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 27 26  1  6  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
 27 28  1  0  0  0  0
 27 68  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10525982

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
719

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAEiQAAYAAAAAwYMAABIAAAGDAAAAAGgAACAAAD1SggAICAAAABgAAAAAAAAAAAAAAAAAAAAAAAAAAEAIAAAACQAAFAAAAAAHA4PwPgAAAAAAAAADAAAYQADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H44O3/c1-16(6-9-22-24(2,3)29-22)19-7-8-20-18-14-23-27(30-23)15-17(28)10-13-26(27,5)21(18)11-12-25(19,20)4/h16-23,28H,6-15H2,1-5H3/t16-,17+,18+,19-,20+,21+,22+,23+,25-,26-,27+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IUSLCYDEWITGFD-AISCQZDLSA-N

> <PUBCHEM_XLOGP3_AA>
6

> <PUBCHEM_EXACT_MASS>
416.329

> <PUBCHEM_MOLECULAR_FORMULA>
C27H44O3

> <PUBCHEM_MOLECULAR_WEIGHT>
416.646

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCC1C(O1)(C)C)C2CCC3C2(CCC4C3CC5C6(C4(CCC(C6)O)C)O5)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CC[C@H]1C(O1)(C)C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@H]5[C@@]6([C@@]4(CC[C@@H](C6)O)C)O5)C

> <PUBCHEM_CACTVS_TPSA>
45.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
416.329

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
11

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
4  1  6
10  22  5
14  41  6
20  2  5
23  25  6
27  26  6
5  19  5
6  31  6
7  32  5
8  33  5
9  34  6

$$$$
3074843
  -OEChem-03091715332D

 90 93  0     1  0  0  0  0  0999 V2000
   10.6005   -5.9071    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -1.4583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6941   -2.4173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9969   -5.4372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9622   -2.4374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8455   -3.9272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9853   -4.4372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.5940    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    0.5940    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0628    0.0940    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1968    0.5940    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.8750    1.8988    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628    2.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868    0.0872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750    0.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968    1.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586    1.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -0.9475    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9288    2.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    2.8493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2787   -0.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599    0.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -1.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945    1.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9506   -1.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -1.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120    0.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    3.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -0.9616    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5179    3.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    4.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8339   -2.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    5.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7425    5.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0962    5.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7172   -4.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7288   -5.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -0.2512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -0.3253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329    1.0190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7148    2.0306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    2.5690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    2.5690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -0.2776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -0.0199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    2.1766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    1.4864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195    0.6793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195    1.5088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6116   -0.6302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    2.5940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    3.2140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    2.5940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783    3.4386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681    1.1179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700    1.1333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -2.0952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145    1.0824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993    1.7072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745    1.0920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5624   -1.5380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1559   -0.8524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -1.9801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -1.9770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075    0.7086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004    0.0220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848    2.4358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    2.9682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -1.5816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    4.0077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    4.0551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    3.1795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    4.6257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    4.0934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4288   -2.7535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4739    3.5926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0672    4.1249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1781    4.7013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5577    6.3211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6821    6.3685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6347    5.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8704    4.7623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3492    5.4968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6147    5.9757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3290   -4.5178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9225   -3.8322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1170   -5.3165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5235   -6.0021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  0  0  0  0
 29  2  1  1  0  0  0
  2 77  1  0  0  0  0
  3 33  2  0  0  0  0
  4  7  2  0  0  0  0
  5 25  1  0  0  0  0
  5 33  1  0  0  0  0
  5 76  1  0  0  0  0
  6  7  1  0  0  0  0
  6 33  1  0  0  0  0
  6 37  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 19  1  1  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 39  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 10 40  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 41  1  0  0  0  0
 12 17  1  0  0  0  0
 12 20  1  0  0  0  0
 12 42  1  6  0  0  0
 13 16  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  1  0  0  0
 15 17  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 23  1  0  0  0  0
 18 25  1  1  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 28  1  0  0  0  0
 20 30  1  6  0  0  0
 20 55  1  0  0  0  0
 21 23  2  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 23 58  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 26 29  1  0  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 27 29  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 28 31  1  0  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 29 70  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 31 32  1  0  0  0  0
 31 74  1  0  0  0  0
 31 75  1  0  0  0  0
 32 34  1  0  0  0  0
 32 78  1  0  0  0  0
 32 79  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 80  1  0  0  0  0
 35 84  1  0  0  0  0
 35 85  1  0  0  0  0
 35 86  1  0  0  0  0
 36 81  1  0  0  0  0
 36 82  1  0  0  0  0
 36 83  1  0  0  0  0
 37 38  1  0  0  0  0
 37 87  1  0  0  0  0
 37 88  1  0  0  0  0
 38 89  1  0  0  0  0
 38 90  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3074843

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
880

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7MAAEAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAHgIcCAAADxfhgEYDAALAAgCJAiBCEAAAAAAgAAAWCIAIAAiAEAIAgQBEQAAc1gIIAAOQwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(2-chloroethyl)-3-[[(3S,7R,10R,13R,17R)-17-[(1R)-1,5-dimethylhexyl]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]methyl]-1-nitroso-urea

> <PUBCHEM_IUPAC_CAS_NAME>
1-(2-chloroethyl)-3-[[(3S,7R,10R,13R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]methyl]-1-nitrosourea

> <PUBCHEM_IUPAC_NAME>
1-(2-chloroethyl)-3-[[(3S,7R,10R,13R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]methyl]-1-nitrosourea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(2-chloroethyl)-3-[[(3S,7R,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-oxidanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]methyl]-1-nitroso-urea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(2-chloroethyl)-3-[[(3S,7R,10R,13R,17R)-17-[(1R)-1,5-dimethylhexyl]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]methyl]-1-nitroso-urea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C31H52ClN3O3/c1-20(2)7-6-8-21(3)25-9-10-26-28-22(19-33-29(37)35(34-38)16-15-32)17-23-18-24(36)11-13-30(23,4)27(28)12-14-31(25,26)5/h17,20-22,24-28,36H,6-16,18-19H2,1-5H3,(H,33,37)/t21-,22-,24+,25-,26?,27?,28?,30+,31-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CUJNUGZLQFCYEJ-CUQUTVJNSA-N

> <PUBCHEM_XLOGP3_AA>
8.5

> <PUBCHEM_EXACT_MASS>
549.37

> <PUBCHEM_MOLECULAR_FORMULA>
C31H52ClN3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
550.225

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)CNC(=O)N(CCCl)N=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CCC2[C@@]1(CCC3C2[C@H](C=C4[C@@]3(CC[C@@H](C4)O)C)CNC(=O)N(CCCl)N=O)C

> <PUBCHEM_CACTVS_TPSA>
82

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
549.37

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  40  3
11  41  3
12  42  6
14  24  5
18  25  5
29  2  5
20  30  6
8  19  5
9  39  3

$$$$
3074842
  -OEChem-03091715332D

 90 93  0     1  0  0  0  0  0999 V2000
   10.6005   -5.9071    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -1.4583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6941   -2.4173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8455   -3.9272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1968    0.5940    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.8750    1.8988    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628    2.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1968    1.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586    1.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -0.9475    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    2.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    2.8493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2787   -0.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599    0.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -1.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945    1.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9506   -1.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -1.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120    0.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    3.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -0.9616    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5179    3.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    4.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8339   -2.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    5.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7425    5.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0962    5.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7172   -4.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7288   -5.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -1.1462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4739    3.5926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0672    4.1249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5577    6.3211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6821    6.3685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6347    5.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8704    4.7623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6147    5.9757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3290   -4.5178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9225   -3.8322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1170   -5.3165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5235   -6.0021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  0  0  0  0
 29  2  1  1  0  0  0
  2 77  1  0  0  0  0
  3 33  2  0  0  0  0
  4  7  2  0  0  0  0
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  5 33  1  0  0  0  0
  5 76  1  0  0  0  0
  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
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 11 14  1  0  0  0  0
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 12 20  1  0  0  0  0
 12 42  1  6  0  0  0
 13 16  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
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 19 53  1  0  0  0  0
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 20 30  1  6  0  0  0
 20 55  1  0  0  0  0
 21 23  2  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 23 58  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 26 29  1  0  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
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 31 32  1  0  0  0  0
 31 74  1  0  0  0  0
 31 75  1  0  0  0  0
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 32 78  1  0  0  0  0
 32 79  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 80  1  0  0  0  0
 35 84  1  0  0  0  0
 35 85  1  0  0  0  0
 35 86  1  0  0  0  0
 36 81  1  0  0  0  0
 36 82  1  0  0  0  0
 36 83  1  0  0  0  0
 37 38  1  0  0  0  0
 37 87  1  0  0  0  0
 37 88  1  0  0  0  0
 38 89  1  0  0  0  0
 38 90  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3074842

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
880

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7MAAEAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAHgIcCAAADxfhgEYDAALAAgCJAiBCEAAAAAAgAAAWCIAIAAiAEAIAgQBEQAAc1gIIAAOQwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(2-chloroethyl)-3-[[(3S,7S,10R,13R,17R)-17-[(1R)-1,5-dimethylhexyl]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]methyl]-1-nitroso-urea

> <PUBCHEM_IUPAC_CAS_NAME>
1-(2-chloroethyl)-3-[[(3S,7S,10R,13R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]methyl]-1-nitrosourea

> <PUBCHEM_IUPAC_NAME>
1-(2-chloroethyl)-3-[[(3S,7S,10R,13R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]methyl]-1-nitrosourea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(2-chloroethyl)-3-[[(3S,7S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-oxidanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]methyl]-1-nitroso-urea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(2-chloroethyl)-3-[[(3S,7S,10R,13R,17R)-17-[(1R)-1,5-dimethylhexyl]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]methyl]-1-nitroso-urea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C31H52ClN3O3/c1-20(2)7-6-8-21(3)25-9-10-26-28-22(19-33-29(37)35(34-38)16-15-32)17-23-18-24(36)11-13-30(23,4)27(28)12-14-31(25,26)5/h17,20-22,24-28,36H,6-16,18-19H2,1-5H3,(H,33,37)/t21-,22+,24+,25-,26?,27?,28?,30+,31-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CUJNUGZLQFCYEJ-AFXXTYPDSA-N

> <PUBCHEM_XLOGP3_AA>
8.5

> <PUBCHEM_EXACT_MASS>
549.37

> <PUBCHEM_MOLECULAR_FORMULA>
C31H52ClN3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
550.225

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)CNC(=O)N(CCCl)N=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CCC2[C@@]1(CCC3C2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)CNC(=O)N(CCCl)N=O)C

> <PUBCHEM_CACTVS_TPSA>
82

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
549.37

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  40  3
11  41  3
12  42  6
14  24  5
18  25  6
29  2  5
20  30  6
8  19  5
9  39  3

$$$$
102195
  -OEChem-03091715332D

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   13.8499    1.3666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   16.1176    2.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4283    3.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7359   -2.9277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -2.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.9277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038   -2.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -4.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6830   -1.7339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4664   -1.8080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5971   -0.4637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3790    0.5479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2131    1.1113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5931    1.7313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9731    1.1113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4324   -0.3648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6342   -0.3494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8474   -3.5780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9635    0.2244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6102   -3.4628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4085   -3.4598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8490    0.9531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0667   -3.0644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6436    2.5249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7680    2.5723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7206    1.6968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1185    3.1430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5253    2.6106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1382    2.1098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7314    2.6422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8216    3.5522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5346    3.2796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0135    4.0141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2789    4.4929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2219    4.8384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3464    4.8858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2990    4.0103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4655   -3.5544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6062   -1.8110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742   -1.8044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678   -4.2397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681   -2.6089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8617   -5.0443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -4.2289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 23  1  1  1  0  0  0
  1 28  1  0  0  0  0
  2 28  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 39  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 40  1  1  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 41  1  6  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 42  1  6  0  0  0
  8 11  1  0  0  0  0
  8 43  1  0  0  0  0
  8 44  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  1  0  0  0
 10 12  1  0  0  0  0
 10 45  1  0  0  0  0
 10 46  1  0  0  0  0
 11 47  1  0  0  0  0
 11 48  1  0  0  0  0
 12 49  1  0  0  0  0
 12 50  1  0  0  0  0
 13 18  1  0  0  0  0
 13 51  1  0  0  0  0
 13 52  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  6  0  0  0
 14 53  1  0  0  0  0
 15 54  1  0  0  0  0
 15 55  1  0  0  0  0
 15 56  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 57  1  0  0  0  0
 17 58  1  0  0  0  0
 18 59  1  0  0  0  0
 19 60  1  0  0  0  0
 19 61  1  0  0  0  0
 19 62  1  0  0  0  0
 20 23  1  0  0  0  0
 20 63  1  0  0  0  0
 20 64  1  0  0  0  0
 21 23  1  0  0  0  0
 21 65  1  0  0  0  0
 21 66  1  0  0  0  0
 22 25  1  0  0  0  0
 22 67  1  0  0  0  0
 22 68  1  0  0  0  0
 23 69  1  0  0  0  0
 24 70  1  0  0  0  0
 24 71  1  0  0  0  0
 24 72  1  0  0  0  0
 25 26  1  0  0  0  0
 25 73  1  0  0  0  0
 25 74  1  0  0  0  0
 26 27  1  0  0  0  0
 26 75  1  0  0  0  0
 26 76  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 77  1  0  0  0  0
 28 31  1  0  0  0  0
 29 78  1  0  0  0  0
 29 79  1  0  0  0  0
 29 80  1  0  0  0  0
 30 81  1  0  0  0  0
 30 82  1  0  0  0  0
 30 83  1  0  0  0  0
 31 32  2  3  0  0  0
 31 84  1  0  0  0  0
 32 33  1  0  0  0  0
 32 85  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 86  1  0  0  0  0
 35 37  2  0  0  0  0
 35 87  1  0  0  0  0
 36 38  2  0  0  0  0
 36 88  1  0  0  0  0
 37 38  1  0  0  0  0
 37 89  1  0  0  0  0
 38 90  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
102195

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
878

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMEAAAAAAGCBAAAAGgAAAAAADxSgmAIyCIAABACIAiDSCAACAAAgAAAIiAAAAMgIJCKAMRCCMAAkwAAIqYeAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-phenylprop-2-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
3-phenyl-2-propenoic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-phenylprop-2-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-phenylprop-2-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-phenylacrylic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C36H52O2/c1-25(2)10-9-11-26(3)31-17-18-32-30-16-15-28-24-29(38-34(37)19-14-27-12-7-6-8-13-27)20-22-35(28,4)33(30)21-23-36(31,32)5/h6-8,12-15,19,25-26,29-33H,9-11,16-18,20-24H2,1-5H3/t26-,29+,30+,31-,32+,33+,35+,36-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FESYLMLHRKCTFF-ZOJFKXTHSA-N

> <PUBCHEM_XLOGP3_AA>
11.2

> <PUBCHEM_EXACT_MASS>
516.397

> <PUBCHEM_MOLECULAR_FORMULA>
C36H52O2

> <PUBCHEM_MOLECULAR_WEIGHT>
516.81

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C=CC5=CC=CC=C5)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C=CC5=CC=CC=C5)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
516.397

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  5
14  24  6
3  15  5
31  32  1
33  34  8
33  35  8
34  36  8
35  37  8
36  38  8
37  38  8
4  39  6
5  40  5
6  41  6
7  42  6
9  19  5

$$$$
304
  -OEChem-03091715332D

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    9.8611    1.8919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4739    1.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0672    1.9234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1781    2.4998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8704    2.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3492    3.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6147    3.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5577    4.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6821    4.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6347    3.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 65  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 30  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 31  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 32  1  0  0  0  0
  7 10  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 17  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 21  1  0  0  0  0
 13 23  1  0  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 22  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 22  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 24  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 25  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 25 26  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 68  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
304

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
591

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3

> <PUBCHEM_IUPAC_INCHIKEY>
HVYWMOMLDIMFJA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
8.7

> <PUBCHEM_EXACT_MASS>
386.355

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O

> <PUBCHEM_MOLECULAR_WEIGHT>
386.664

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
386.355

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
8

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
22  1  3
13  23  3
2  14  3
3  9  3
4  12  3
5  10  3
6  11  3
8  18  3

$$$$
2723898
  -OEChem-03091715332D

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    3.2683   -2.6229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4712   -2.6199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -3.0549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -3.9009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -4.1311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 29  1  0  0  0  0
  2 29  1  0  0  0  0
  2 32  1  0  0  0  0
  3 29  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 50  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 51  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 52  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 53  1  0  0  0  0
  9 12  1  0  0  0  0
  9 54  1  0  0  0  0
  9 55  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 56  1  0  0  0  0
 11 57  1  0  0  0  0
 12 58  1  0  0  0  0
 12 59  1  0  0  0  0
 13 60  1  0  0  0  0
 13 61  1  0  0  0  0
 14 19  1  0  0  0  0
 14 62  1  0  0  0  0
 14 63  1  0  0  0  0
 15 23  1  0  0  0  0
 15 25  1  0  0  0  0
 15 64  1  0  0  0  0
 16 65  1  0  0  0  0
 16 66  1  0  0  0  0
 16 67  1  0  0  0  0
 17 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 68  1  0  0  0  0
 18 69  1  0  0  0  0
 19 70  1  0  0  0  0
 20 71  1  0  0  0  0
 20 72  1  0  0  0  0
 20 73  1  0  0  0  0
 21 24  1  0  0  0  0
 21 74  1  0  0  0  0
 21 75  1  0  0  0  0
 22 24  1  0  0  0  0
 22 76  1  0  0  0  0
 22 77  1  0  0  0  0
 23 26  1  0  0  0  0
 23 78  1  0  0  0  0
 23 79  1  0  0  0  0
 24 80  1  0  0  0  0
 25 81  1  0  0  0  0
 25 82  1  0  0  0  0
 25 83  1  0  0  0  0
 26 27  1  0  0  0  0
 26 84  1  0  0  0  0
 26 85  1  0  0  0  0
 27 28  1  0  0  0  0
 27 86  1  0  0  0  0
 27 87  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 88  1  0  0  0  0
 30 89  1  0  0  0  0
 30 90  1  0  0  0  0
 30 91  1  0  0  0  0
 31 92  1  0  0  0  0
 31 93  1  0  0  0  0
 31 94  1  0  0  0  0
 32 33  1  0  0  0  0
 32 95  1  0  0  0  0
 32 96  1  0  0  0  0
 33 34  1  0  0  0  0
 33 97  1  0  0  0  0
 33 98  1  0  0  0  0
 34 35  1  0  0  0  0
 34 99  1  0  0  0  0
 34100  1  0  0  0  0
 35 36  1  0  0  0  0
 35101  1  0  0  0  0
 35102  1  0  0  0  0
 36 37  1  0  0  0  0
 36103  1  0  0  0  0
 36104  1  0  0  0  0
 37 38  1  0  0  0  0
 37105  1  0  0  0  0
 37106  1  0  0  0  0
 38 39  1  0  0  0  0
 38107  1  0  0  0  0
 38108  1  0  0  0  0
 39 40  1  0  0  0  0
 39109  1  0  0  0  0
 39110  1  0  0  0  0
 40 41  2  3  0  0  0
 40111  1  0  0  0  0
 41 42  1  0  0  0  0
 41112  1  0  0  0  0
 42 43  1  0  0  0  0
 42113  1  0  0  0  0
 42114  1  0  0  0  0
 43 44  1  0  0  0  0
 43115  1  0  0  0  0
 43116  1  0  0  0  0
 44 45  1  0  0  0  0
 44117  1  0  0  0  0
 44118  1  0  0  0  0
 45 46  1  0  0  0  0
 45119  1  0  0  0  0
 45120  1  0  0  0  0
 46 47  1  0  0  0  0
 46121  1  0  0  0  0
 46122  1  0  0  0  0
 47 48  1  0  0  0  0
 47123  1  0  0  0  0
 47124  1  0  0  0  0
 48 49  1  0  0  0  0
 48125  1  0  0  0  0
 48126  1  0  0  0  0
 49127  1  0  0  0  0
 49128  1  0  0  0  0
 49129  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2723898

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1010

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
24

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiBCCAAAAAAgAAAICAAAAAgQAAIAAQAgAAAEwAAMAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octadec-9-enyl carbonate

> <PUBCHEM_IUPAC_CAS_NAME>
carbonic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octadec-9-enyl ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octadec-9-enyl carbonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octadec-9-enyl carbonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
carbonic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octadec-9-enyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C46H80O3/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-34-48-44(47)49-39-30-32-45(5)38(35-39)26-27-40-42-29-28-41(37(4)25-23-24-36(2)3)46(42,6)33-31-43(40)45/h14-15,26,36-37,39-43H,7-13,16-25,27-35H2,1-6H3/t37-,39+,40+,41-,42+,43+,45+,46-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XMPIMLRYNVGZIA-TVDLSCFRSA-N

> <PUBCHEM_XLOGP3_AA>
17.4

> <PUBCHEM_EXACT_MASS>
680.611

> <PUBCHEM_MOLECULAR_FORMULA>
C46H80O3

> <PUBCHEM_MOLECULAR_WEIGHT>
681.143

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCC=CCCCCCCCCOC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCC=CCCCCCCCCOC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
35.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
680.611

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
49

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
24  1  3
10  20  3
15  25  3
4  16  3
40  41  1
5  50  3
6  51  3
7  52  3
8  53  3

$$$$
314582
  -OEChem-03091715332D

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 17 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
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 19 22  1  0  0  0  0
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 20 22  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 24  1  0  0  0  0
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 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 25  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
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 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 28 75  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
314582

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
659

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
17-(1,5-dimethyl-4-methylene-hexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
10,13-dimethyl-17-(6-methyl-5-methyleneheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
10,13-dimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
10,13-dimethyl-17-(6-methyl-5-methylidene-heptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
17-(4-isopropyl-1-methyl-pent-4-enyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18,20,22-26,29H,3,7-8,10-17H2,1-2,4-6H3

> <PUBCHEM_IUPAC_INCHIKEY>
INDVLXYUCBVVKW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
8.6

> <PUBCHEM_EXACT_MASS>
398.355

> <PUBCHEM_MOLECULAR_FORMULA>
C28H46O

> <PUBCHEM_MOLECULAR_WEIGHT>
398.675

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(=C)CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C(=C)CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
398.355

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
8

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
22  1  3
13  23  3
2  14  3
3  9  3
4  12  3
5  10  3
6  11  3
8  18  3

$$$$
78971
  -OEChem-03091715332D

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 42 43  1  0  0  0  0
 42113  1  0  0  0  0
 42114  1  0  0  0  0
 43 44  1  0  0  0  0
 43115  1  0  0  0  0
 43116  1  0  0  0  0
 44 45  1  0  0  0  0
 44117  1  0  0  0  0
 44118  1  0  0  0  0
 45 46  1  0  0  0  0
 45119  1  0  0  0  0
 45120  1  0  0  0  0
 46 47  1  0  0  0  0
 46121  1  0  0  0  0
 46122  1  0  0  0  0
 47123  1  0  0  0  0
 47124  1  0  0  0  0
 47125  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
78971

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
977

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
22

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiDSCAAAAAAgAAAICAEAAAgAABIAAQACAAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octadec-9-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
9-octadecenoic acid [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octadec-9-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octadec-9-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
octadec-9-enoic acid [17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C45H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h14-15,26,35-36,38-42H,7-13,16-25,27-34H2,1-6H3

> <PUBCHEM_IUPAC_INCHIKEY>
RJECHNNFRHZQKU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
16.6

> <PUBCHEM_EXACT_MASS>
650.6

> <PUBCHEM_MOLECULAR_FORMULA>
C45H78O2

> <PUBCHEM_MOLECULAR_WEIGHT>
651.117

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCC=CCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCC=CCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
650.6

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
47

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
8

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  62  3
23  78  3
3  15  3
38  39  1
4  48  3
5  49  3
6  50  3
7  51  3
9  19  3

$$$$
71588107
  -OEChem-03091715332D

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   14.7224   12.9762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   17.4762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2594   11.6662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6623   11.4762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5284   12.5962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5273   15.9062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9914   13.9062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6001   18.5962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   16.4762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7987   17.3112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5957   17.3112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3944   16.4762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1674   13.2493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3944   14.0962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5474   14.3231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7297   18.7611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9326   18.7611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6623   10.4762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   10.4762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   16.4762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6613   14.1662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3933   11.1662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3944   12.0962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021   17.4762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5263   19.5962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9976   18.7611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2006   18.7611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7953   15.9062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   17.4762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021   16.4762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656   18.7611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4685   18.7611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9292   14.1662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2700   16.4762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632   15.9062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059   17.0962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690   18.4062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030   16.9062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660   15.5962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8250   15.7493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720   15.9762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4450   16.8231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7130   18.8231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660   18.5962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0930   17.7493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972   14.1662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269   15.3231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   14.4762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469   14.2493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690   14.1662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   16.4762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312   15.9062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   15.9062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651   14.1662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010   14.1662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991   15.9062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671   15.9062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331   14.1662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 39  1  0  0  0  0
  1130  1  0  0  0  0
  2 47  1  0  0  0  0
  2 48  1  0  0  0  0
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  3153  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
71588107

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
2240

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
19

> <PUBCHEM_CACTVS_HBOND_DONOR>
13

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+PgAAAAAAAAAAAAAAAAAAAYAAAAA0aIECAAAAAGCAAAAAHgAQCAAADzzxgAcCCABABgCIAiDSCAAAAAAgAAAICIEAAAgbFBYAoQAiUAAH8AAPoAPI7PzPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,3R,4E,6E,8E,10E,12E,14E,16E,18S,19R,20R,21S,25R,27R,30R,31R,33S,35R,37S,38R)-3-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-19,25,27,30,31,33,35,37-octahydroxy-18,20,21-trimethyl-23-oxo-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid;(10R,12R,17R)-17-[(1S)-1,5-dimethylhexyl]-10,12-dimethyl-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,3R,4E,6E,8E,10E,12E,14E,16E,18S,19R,20R,21S,25R,27R,30R,31R,33S,35R,37S,38R)-3-[[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyl-2-oxanyl]oxy]-19,25,27,30,31,33,35,37-octahydroxy-18,20,21-trimethyl-23-oxo-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid;(10R,12R,17R)-10,12-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
(1S,3R,4E,6E,8E,10E,12E,14E,16E,18S,19R,20R,21S,25R,27R,30R,31R,33S,35R,37S,38R)-3-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-19,25,27,30,31,33,35,37-octahydroxy-18,20,21-trimethyl-23-oxo-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid;(10R,12R,17R)-10,12-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,3R,4E,6E,8E,10E,12E,14E,16E,18S,19R,20R,21S,25R,27R,30R,31R,33S,35R,37S,38R)-3-[(2R,3S,4S,5S,6R)-4-azanyl-6-methyl-3,5-bis(oxidanyl)oxan-2-yl]oxy-18,20,21-trimethyl-19,25,27,30,31,33,35,37-octakis(oxidanyl)-23-oxidanylidene-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid;(10R,12R,17R)-10,12-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,3R,4E,6E,8E,10E,12E,14E,16E,18S,19R,20R,21S,25R,27R,30R,31R,33S,35R,37S,38R)-3-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-19,25,27,30,31,33,35,37-octahydroxy-23-keto-18,20,21-trimethyl-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid;(10R,12R,17R)-17-[(1S)-1,5-dimethylhexyl]-10,12-dimethyl-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C47H73NO17.C27H46O/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-33(51)22-36(53)35(52)20-19-31(49)21-32(50)23-39(55)62-29(3)28(2)42(27)56;1-17(2)7-6-8-18(3)22-11-12-24-23-10-9-20-16-21(28)13-14-27(20,5)25(23)15-19(4)26(22)24/h5-18,27-38,40-44,46,49-54,56-58,61H,19-26,48H2,1-4H3,(H,59,60);9,17-19,21-26,28H,6-8,10-16H2,1-5H3/b6-5+,9-7+,10-8+,13-11+,14-12+,17-15+,18-16+;/t27-,28-,29-,30+,31+,32+,33-,34-,35+,36+,37-,38-,40+,41-,42+,43+,44-,46-,47+;18-,19+,21?,22+,23?,24?,25?,26?,27-/m00/s1

> <PUBCHEM_IUPAC_INCHIKEY>
AYHNIBFRVLLFKB-UYCHXGSDSA-N

> <PUBCHEM_EXACT_MASS>
1309.843

> <PUBCHEM_MOLECULAR_FORMULA>
C74H119NO18

> <PUBCHEM_MOLECULAR_WEIGHT>
1310.755

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC2C(CC=C3C2(CCC(C3)O)C)C4C1C(CC4)C(C)CCCC(C)C.CC1C=CC=CC=CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC(C(CCC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1CC2C(CC=C3[C@@]2(CCC(C3)O)C)C4C1[C@H](CC4)[C@@H](C)CCCC(C)C.C[C@H]1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@@H](C[C@H]2[C@@H]([C@H](C[C@](O2)(C[C@H](C[C@H]([C@@H](CC[C@H](C[C@H](CC(=O)O[C@H]([C@@H]([C@@H]1O)C)C)O)O)O)O)O)O)O)C(=O)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)O)N)O

> <PUBCHEM_CACTVS_TPSA>
340

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
1309.843

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
93

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
23

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
7

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
39  1  3
59  10  5
60  11  6
62  12  5
65  13  5
70  14  5
73  15  5
80  18  5
61  19  6
20  28  3
21  25  3
22  30  3
23  27  3
24  98  6
26  36  5
47  3  5
32  41  5
50  4  6
48  140  5
49  56  5
55  5  5
58  5  6
54  6  5
64  67  6
78  82  6
79  83  6
81  85  6

$$$$
125939
  -OEChem-03091715332D

127131  0     1  0  0  0  0  0999 V2000
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   16.7320   -0.9511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7436   -0.4010    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.3243   -4.9110    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.4756   -0.4077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1961   -3.4143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3943    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8602   -4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6077   -0.9043    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.3282   -3.9110    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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   21.0412    1.1806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   24.9760    0.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   21.2397   -3.0913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   27.9269    3.7662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   26.6141    5.3250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7386    5.3724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6912    4.4969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3964   -1.4710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5994   -1.4679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7278   -2.9144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5248   -2.9175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6644   -1.4643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8673   -1.4612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9957   -2.9078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7928   -2.9108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9323   -1.4576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1353   -1.4546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2637   -2.9011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0607   -2.9042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2003   -1.4509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4033   -1.4479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5317   -2.8944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3287   -2.8975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4683   -1.4443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6712   -1.4412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7996   -2.8877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5967   -2.8908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3383   -1.2910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2002   -2.0889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5937   -4.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 33  1  1  1  0  0  0
  1 38  1  0  0  0  0
  2 38  2  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 12  2  0  0  0  0
  9 51  1  0  0  0  0
  9 52  1  0  0  0  0
  9125  1  0  0  0  0
 10 53  1  0  0  0  0
 11 54  1  0  0  0  0
 12 57  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 25  1  1  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 14 58  1  6  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 15 59  1  1  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 16 60  1  6  0  0  0
 17 22  1  0  0  0  0
 17 24  1  0  0  0  0
 17 61  1  6  0  0  0
 18 21  1  0  0  0  0
 18 62  1  0  0  0  0
 18 63  1  0  0  0  0
 19 26  1  0  0  0  0
 19 27  1  0  0  0  0
 19 29  1  1  0  0  0
 20 22  1  0  0  0  0
 20 64  1  0  0  0  0
 20 65  1  0  0  0  0
 21 66  1  0  0  0  0
 21 67  1  0  0  0  0
 22 68  1  0  0  0  0
 22 69  1  0  0  0  0
 23 28  1  0  0  0  0
 23 70  1  0  0  0  0
 23 71  1  0  0  0  0
 24 32  1  0  0  0  0
 24 34  1  6  0  0  0
 24 72  1  0  0  0  0
 25 73  1  0  0  0  0
 25 74  1  0  0  0  0
 25 75  1  0  0  0  0
 26 28  2  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 76  1  0  0  0  0
 27 77  1  0  0  0  0
 28 78  1  0  0  0  0
 29 79  1  0  0  0  0
 29 80  1  0  0  0  0
 29 81  1  0  0  0  0
 30 33  1  0  0  0  0
 30 82  1  0  0  0  0
 30 83  1  0  0  0  0
 31 33  1  0  0  0  0
 31 84  1  0  0  0  0
 31 85  1  0  0  0  0
 32 35  1  0  0  0  0
 32 86  1  0  0  0  0
 32 87  1  0  0  0  0
 33 88  1  0  0  0  0
 34 89  1  0  0  0  0
 34 90  1  0  0  0  0
 34 91  1  0  0  0  0
 35 36  1  0  0  0  0
 35 92  1  0  0  0  0
 35 93  1  0  0  0  0
 36 37  1  0  0  0  0
 36 94  1  0  0  0  0
 36 95  1  0  0  0  0
 37 40  1  0  0  0  0
 37 41  1  0  0  0  0
 37 96  1  0  0  0  0
 38 39  1  0  0  0  0
 39 42  1  0  0  0  0
 39 97  1  0  0  0  0
 39 98  1  0  0  0  0
 40 99  1  0  0  0  0
 40100  1  0  0  0  0
 40101  1  0  0  0  0
 41102  1  0  0  0  0
 41103  1  0  0  0  0
 41104  1  0  0  0  0
 42 43  1  0  0  0  0
 42105  1  0  0  0  0
 42106  1  0  0  0  0
 43 44  1  0  0  0  0
 43107  1  0  0  0  0
 43108  1  0  0  0  0
 44 45  1  0  0  0  0
 44109  1  0  0  0  0
 44110  1  0  0  0  0
 45 46  1  0  0  0  0
 45111  1  0  0  0  0
 45112  1  0  0  0  0
 46 47  1  0  0  0  0
 46113  1  0  0  0  0
 46114  1  0  0  0  0
 47 48  1  0  0  0  0
 47115  1  0  0  0  0
 47116  1  0  0  0  0
 48 49  1  0  0  0  0
 48117  1  0  0  0  0
 48118  1  0  0  0  0
 49 50  1  0  0  0  0
 49119  1  0  0  0  0
 49120  1  0  0  0  0
 50 51  1  0  0  0  0
 50121  1  0  0  0  0
 50122  1  0  0  0  0
 51123  1  0  0  0  0
 51124  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
 53 55  1  0  0  0  0
 54 56  2  0  0  0  0
 55 57  2  0  0  0  0
 55126  1  0  0  0  0
 56 57  1  0  0  0  0
 56127  1  0  0  0  0
M  CHG  6   3  -1   4  -1   7  -1  10   1  11   1  12   1
M  END
> <PUBCHEM_COMPOUND_CID>
125939

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1370

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
20

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/vAAAAAAAAAAAAAAAAAAAAYAAAAAwYMEAAAAAAGCBAAAAHgAUAAAADxzhkAYyyILQRACJAiTSSwCCAAAhAgAgiIEIdIoIYDLA0dGWIAhk0IDIyAeYyPCPgACAAAQAACDAAQQACCAAQQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 12-(2,4,6-trinitroanilino)dodecanoate

> <PUBCHEM_IUPAC_CAS_NAME>
12-(2,4,6-trinitroanilino)dodecanoic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 12-(2,4,6-trinitroanilino)dodecanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 12-[(2,4,6-trinitrophenyl)amino]dodecanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
12-(2,4,6-trinitroanilino)lauric acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C45H70N4O8/c1-31(2)16-15-17-32(3)37-21-22-38-36-20-19-33-28-35(23-25-44(33,4)39(36)24-26-45(37,38)5)57-42(50)18-13-11-9-7-6-8-10-12-14-27-46-43-40(48(53)54)29-34(47(51)52)30-41(43)49(55)56/h19,29-32,35-39,46H,6-18,20-28H2,1-5H3/t32-,35+,36+,37-,38+,39+,44+,45-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RDEZETYZVUJCLR-GYUGCDFYSA-N

> <PUBCHEM_XLOGP3_AA>
15.1

> <PUBCHEM_EXACT_MASS>
794.519

> <PUBCHEM_MOLECULAR_FORMULA>
C45H70N4O8

> <PUBCHEM_MOLECULAR_WEIGHT>
795.075

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CCCCCCCCCCCNC5=C(C=C(C=C5[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)CCCCCCCCCCCNC5=C(C=C(C=C5[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C)C

> <PUBCHEM_CACTVS_TPSA>
176

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
794.519

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
57

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
33  1  5
13  25  5
14  58  6
15  59  5
16  60  6
17  61  6
19  29  5
24  34  6
52  53  8
52  54  8
53  55  8
54  56  8
55  57  8
56  57  8

$$$$
118797171
  -OEChem-03091715332D

 74 77  0     1  0  0  0  0  0999 V2000
    2.5357   -3.3642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -0.3119    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.9288   -1.3119    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0628   -1.8119    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1968   -1.3119    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.8750   -0.0072    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0628    0.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -1.8187    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.8750   -1.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -0.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -0.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -2.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    0.9434    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.9288    0.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -2.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -1.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -0.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -3.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -1.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    1.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -2.8676    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.5179    1.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    2.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    3.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7425    3.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0962    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9944   -1.9284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6021   -2.1177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7337   -1.0019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    0.0890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    0.6631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    0.6631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -2.1835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -1.9258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    0.2707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -0.4196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -1.2266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.3972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -3.4338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -2.7379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783    1.5327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    0.6881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.3081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    0.6881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -0.7880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -0.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -4.0011    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -0.8235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993   -0.1988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -0.8140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0354   -3.9482    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    4.6554   -3.9458    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    2.7921   -1.7754    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    3.1083   -1.2421    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   10.1848    0.5299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    1.0622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4020   -3.7176    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    8.9793    2.1017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    2.1491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    1.2736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    2.7198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    2.1874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4739    1.6867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0672    2.2190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1781    2.7954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8704    2.8564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5577    4.4152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6821    4.4626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6347    3.5871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3492    3.5909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6147    4.0697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 65  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 30  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 31  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 32  1  0  0  0  0
  7 10  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 17  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 21  1  0  0  0  0
 13 23  1  0  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 22  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 22  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 24  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 25  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 25 26  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 68  1  0  0  0  0
 27 69  1  0  0  0  0
 27 73  1  0  0  0  0
 27 74  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
M  ISO  6  49   2  53   2  54   2  55   2  56   2  59   2
M  END
> <PUBCHEM_COMPOUND_CID>
118797171

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
591

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,2,3,4,4,6-hexadeuterio-17-(1,5-dimethylhexyl)-10,13-dimethyl-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
2,2,3,4,4,6-hexadeuterio-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
2,2,3,4,4,6-hexadeuterio-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,2,3,4,4,6-hexadeuterio-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,2,3,4,4,6-hexadeuterio-17-(1,5-dimethylhexyl)-10,13-dimethyl-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/i9D,13D2,17D2,21D

> <PUBCHEM_IUPAC_INCHIKEY>
HVYWMOMLDIMFJA-CTQRFGNDSA-N

> <PUBCHEM_XLOGP3>
8.7

> <PUBCHEM_EXACT_MASS>
392.393

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O

> <PUBCHEM_MOLECULAR_WEIGHT>
392.701

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
[2H]C1=C2C(C(C(CC2(C3CCC4(C(C3C1)CCC4C(C)CCCC(C)C)C)C)([2H])[2H])([2H])O)([2H])[2H]

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
392.393

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
8

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
6

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  23  3
2  14  3
22  59  3
3  9  3
4  12  3
5  10  3
6  11  3
8  18  3

$$$$
46781019
  -OEChem-03091715332D

 74 77  0     1  0  0  0  0  0999 V2000
    2.3121   -2.8637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8372   -0.3119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8372   -1.3119    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9712   -1.8119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1052   -1.3119    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.7834   -0.0072    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9712    0.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1952   -1.8187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7834   -1.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1052   -0.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3670   -0.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9872   -2.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0941    0.9434    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.8372    0.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1871   -2.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2683   -1.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0892   -3.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2028   -0.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2517   -3.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3204   -1.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0726    1.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3121   -2.8676    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4262    1.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3832    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3618    2.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6724    3.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6509    3.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0046    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9028   -1.9284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7106   -2.2312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6421   -1.0019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3959    0.0890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3697    0.6631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5726    0.6631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5324   -2.1835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3208   -1.9258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8931    0.2707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4946   -0.4196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8279   -1.2266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8279   -0.3972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2053   -3.4338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5964   -2.7379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2867    1.5327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4572    0.6881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8372    1.3081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2172    0.6881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6765   -0.7880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8784   -0.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0916   -4.0011    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    5.8228   -0.8235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2076   -0.1988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5829   -0.8140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9438   -3.9482    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    4.5638   -3.9458    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    3.0166   -1.2421    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    2.7005   -1.7754    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   10.0932    0.5299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6864    1.0622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.4033    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    8.8877    2.1017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0122    2.1491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9648    1.2736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3627    2.7198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7694    2.1874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3823    1.6867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9756    2.2190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8650    3.8462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7788    2.8564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4660    4.4152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5905    4.4626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5431    3.5871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2576    3.5909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5231    4.0697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 22  1  1  1  0  0  0
  1 65  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  1  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 30  1  1  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 31  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 32  1  0  0  0  0
  7 10  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  1  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 17  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 21  1  0  0  0  0
 13 23  1  0  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 22  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 22  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 24  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 25  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 25 26  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 68  1  0  0  0  0
 27 69  1  0  0  0  0
 27 73  1  0  0  0  0
 27 74  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
M  ISO  6  49   2  53   2  54   2  55   2  56   2  59   2
M  END
> <PUBCHEM_COMPOUND_CID>
46781019

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
591

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,8S,10R,13R)-2,2,3,4,4,6-hexadeuterio-17-(1,5-dimethylhexyl)-10,13-dimethyl-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,8S,10R,13R)-2,2,3,4,4,6-hexadeuterio-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
(3S,8S,10R,13R)-2,2,3,4,4,6-hexadeuterio-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,8S,10R,13R)-2,2,3,4,4,6-hexadeuterio-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,8S,10R,13R)-2,2,3,4,4,6-hexadeuterio-17-(1,5-dimethylhexyl)-10,13-dimethyl-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19?,21-,22-,23?,24?,25?,26-,27+/m0/s1/i9D,13D2,17D2,21D

> <PUBCHEM_IUPAC_INCHIKEY>
HVYWMOMLDIMFJA-HIRYTKJHSA-N

> <PUBCHEM_XLOGP3>
8.7

> <PUBCHEM_EXACT_MASS>
392.393

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O

> <PUBCHEM_MOLECULAR_WEIGHT>
392.701

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
[2H]C1=C2[C@](CC([C@](C2([2H])[2H])([2H])O)([2H])[2H])(C3CC[C@]4(C([C@@H]3C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
392.393

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
6

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
22  1  5
13  23  3
2  14  5
3  9  3
4  30  5
5  10  3
6  11  3
8  18  5

$$$$
10371019
  -OEChem-03091715332D

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   17.5308    4.0346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0096    4.7691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2751    5.2479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2180    5.5934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3425    5.6408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2951    4.7653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6024   -1.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9960   -3.4914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1901   -3.4806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  1 34  1  0  0  0  0
  2 34  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7 40  1  0  0  0  0
  8 41  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 21  1  1  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 10 43  1  6  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 11 44  1  1  0  0  0
 12 15  1  0  0  0  0
 12 17  1  0  0  0  0
 12 45  1  6  0  0  0
 13 18  1  0  0  0  0
 13 20  1  0  0  0  0
 13 46  1  6  0  0  0
 14 17  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 25  1  1  0  0  0
 16 18  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 24  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 28  1  0  0  0  0
 20 30  1  6  0  0  0
 20 57  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 22 24  2  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 63  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 26 29  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 29  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 28 31  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 29 73  1  0  0  0  0
 30 74  1  0  0  0  0
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
 31 32  1  0  0  0  0
 31 77  1  0  0  0  0
 31 78  1  0  0  0  0
 32 33  1  0  0  0  0
 32 79  1  0  0  0  0
 32 80  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 33 81  1  0  0  0  0
 34 37  1  0  0  0  0
 35 82  1  0  0  0  0
 35 83  1  0  0  0  0
 35 84  1  0  0  0  0
 36 85  1  0  0  0  0
 36 86  1  0  0  0  0
 36 87  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 38 41  1  0  0  0  0
 38 88  1  0  0  0  0
 39 40  2  0  0  0  0
 39 89  1  0  0  0  0
 40 42  1  0  0  0  0
 41 42  2  0  0  0  0
 42 90  1  0  0  0  0
M  CHG  4   3  -1   4  -1   7   1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
10371019

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1040

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/OAAAAAAAAAAAAAAAAAAAAYAAAAAwYMEAAAAAAGCBAAAAHgAEAAAADxyhmAIyyIAQRACJAiTSSwCCAAAkAgAgiAEAbMoIJjKA9dmCMQBkwAEI6Ye8yPCPgAAAQAQAAADAAASACCAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,5-dinitrobenzoate

> <PUBCHEM_IUPAC_CAS_NAME>
3,5-dinitrobenzoic acid [(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,5-dinitrobenzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,5-dinitrobenzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,5-dinitrobenzoic acid [(8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C34H48N2O6/c1-21(2)7-6-8-22(3)29-11-12-30-28-10-9-24-19-27(13-15-33(24,4)31(28)14-16-34(29,30)5)42-32(37)23-17-25(35(38)39)20-26(18-23)36(40)41/h9,17-18,20-22,27-31H,6-8,10-16,19H2,1-5H3/t22-,27?,28+,29-,30+,31+,33+,34-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HHGUYYDVBVJLCU-ZYOXHSDLSA-N

> <PUBCHEM_XLOGP3_AA>
10.4

> <PUBCHEM_EXACT_MASS>
580.351

> <PUBCHEM_MOLECULAR_FORMULA>
C34H48N2O6

> <PUBCHEM_MOLECULAR_WEIGHT>
580.766

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C5=CC(=CC(=C5)[N+](=O)[O-])[N+](=O)[O-])C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCC(C4)OC(=O)C5=CC(=CC(=C5)[N+](=O)[O-])[N+](=O)[O-])C)C

> <PUBCHEM_CACTVS_TPSA>
118

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
580.351

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
42

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  43  6
11  44  5
12  45  6
13  46  6
15  25  5
20  30  6
29  73  3
37  38  8
37  39  8
38  41  8
39  40  8
40  42  8
41  42  8
9  21  5

$$$$
9930097
  -OEChem-03091715332D

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    7.9288   -1.6074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1968   -1.6074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.8750   -0.3027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -2.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0628   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2787   -3.1559    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.4586   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    0.6478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3433   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -3.1631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1642    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5179    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7425    3.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0962    3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -2.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -1.1824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7148   -0.1708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847   -0.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -0.7151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -2.4791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -2.2214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2820   -4.0059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -1.5222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.6927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -1.0835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -1.0682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783    1.2371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9288    1.0126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7835   -4.1527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5818   -4.1496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6193   -3.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -4.1816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -4.1785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -1.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993   -0.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -1.1095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -1.4929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -2.1795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -3.7831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848    0.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    0.7667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    1.8062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    1.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    0.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    2.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    1.8919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4739    1.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0672    1.9234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1781    2.4998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8704    2.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3492    3.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6147    3.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 21  1  1  1  0  0  0
  1 65  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  1  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 29  1  6  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 30  1  6  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 19  1  1  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  6 31  1  6  0  0  0
  7 17  2  0  0  0  0
  8  9  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 16  1  0  0  0  0
 11 18  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 20  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  6  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 17  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 21  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 21  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 24  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 25  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 25 26  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 68  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9930097

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
591

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEgAAIAAOAwPAPgAAAAAAAAADAAAYAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,9R,10S,13R,14R,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
(3S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,9R,10S,13R,14R,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h10,18-21,23-25,28H,6-9,11-17H2,1-5H3/t19-,20?,21+,23-,24+,25+,26+,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IZVFFXVYBHFIHY-WIMCOPAWSA-N

> <PUBCHEM_XLOGP3_AA>
8.3

> <PUBCHEM_EXACT_MASS>
386.355

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O

> <PUBCHEM_MOLECULAR_WEIGHT>
386.664

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CCC4[C@@]3(CC[C@@H](C4)O)C)C

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
386.355

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
21  1  5
11  38  3
14  23  6
2  15  5
3  29  6
4  30  6
5  19  5
6  31  6

$$$$
500055
  -OEChem-03091715332D

 85 88  0     1  0  0  0  0  0999 V2000
    6.8663   -3.1894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0061   -1.6860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -2.6727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3984   -4.1760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2594   -0.1370    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.2594   -1.1370    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.3934   -1.6370    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.5273   -1.1370    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.2056    0.1677    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.3934    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6173   -1.6439    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.2056   -1.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5273   -0.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7892   -0.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4094   -2.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5163    1.1182    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.2594    0.8630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6093   -2.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6905   -1.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5114   -3.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6250   -0.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6739   -3.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7426   -1.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4948    1.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7342   -2.6927    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.8484    1.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8054    2.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7839    2.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0946    3.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0022   -2.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0731    3.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4268    4.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1343   -3.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2702   -2.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -3.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3250   -1.7536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9327   -1.9429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0643   -0.8270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8181    0.2639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7919    0.8379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9948    0.8379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9546   -2.0087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7430   -1.7510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3153    0.4456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9168   -0.2447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2501   -1.0518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2501   -0.2223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6274   -3.2589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0186   -2.5630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9096    0.9904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8794    0.8630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2594    1.4830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6394    0.8630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0987   -0.6131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3006   -0.5978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5138   -3.8263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2450   -0.6487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6298   -0.0239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0050   -0.6391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2766   -3.7112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0748   -3.7081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5380   -1.0225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1310   -1.7091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5153    0.7048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1086    1.2371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1991   -2.3796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3099    2.2766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4344    2.3240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3870    1.4485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7849    2.8946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1916    2.3623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8045    1.8615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3978    2.3938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2872    4.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2010    3.0312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6798    3.7658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9452    4.2446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8882    4.5901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0127    4.6375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9653    3.7619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7339   -3.6561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5310   -3.6592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6705   -2.2059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8735   -2.2029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  1 30  1  0  0  0  0
  2 30  2  0  0  0  0
  3 35  1  0  0  0  0
  3 85  1  0  0  0  0
  4 35  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 36  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 37  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 38  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 39  1  0  0  0  0
 10 13  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 20  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 24  1  0  0  0  0
 16 26  1  0  0  0  0
 16 50  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 18 20  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 25  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 23 25  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 27  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 25 66  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 27 28  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 28 29  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 74  1  0  0  0  0
 30 33  1  0  0  0  0
 31 75  1  0  0  0  0
 31 76  1  0  0  0  0
 31 77  1  0  0  0  0
 32 78  1  0  0  0  0
 32 79  1  0  0  0  0
 32 80  1  0  0  0  0
 33 34  1  0  0  0  0
 33 81  1  0  0  0  0
 33 82  1  0  0  0  0
 34 35  1  0  0  0  0
 34 83  1  0  0  0  0
 34 84  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
500055

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
815

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICCAAABgCIAiDSCAAAAAAgAAAACAEAAAgAABIAAQACQAAEwAAIAAPDwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[[17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxo-butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid

> <PUBCHEM_IUPAC_NAME>
4-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxidanylidene-butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[[17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-keto-butyric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C31H50O4/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(35-29(34)14-13-28(32)33)15-17-30(22,4)27(24)16-18-31(25,26)5/h9,20-21,23-27H,6-8,10-19H2,1-5H3,(H,32,33)

> <PUBCHEM_IUPAC_INCHIKEY>
WLNARFZDISHUGS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
8.5

> <PUBCHEM_EXACT_MASS>
486.371

> <PUBCHEM_MOLECULAR_FORMULA>
C31H50O4

> <PUBCHEM_MOLECULAR_WEIGHT>
486.737

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CCC(=O)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CCC(=O)O)C)C

> <PUBCHEM_CACTVS_TPSA>
63.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
486.371

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
8

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
25  1  3
11  21  3
16  26  3
5  17  3
6  12  3
7  15  3
8  13  3
9  14  3

$$$$
70699275
  -OEChem-03091715332D

 95 99  0     1  0  0  0  0  0999 V2000
    6.8671   -4.4699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.4699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -6.4699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -7.4699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -6.4699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.9699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8963    1.7270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7643    1.2303    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7681    0.2303    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9040   -0.2730    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1018    2.6996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0322    1.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8920   -1.3146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4987    1.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0361    0.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901    2.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0010   -4.9699    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.0010   -5.9699    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350   -6.4699    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -4.9699    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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 31  1  1  1  0  0  0
  2 31  1  0  0  0  0
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  3 90  1  0  0  0  0
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 38  5  1  6  0  0  0
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  7  8  1  0  0  0  0
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 22 60  1  0  0  0  0
 23 61  1  0  0  0  0
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 23 63  1  0  0  0  0
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 24 65  1  0  0  0  0
 25 27  1  0  0  0  0
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 25 67  1  0  0  0  0
 26 29  1  0  0  0  0
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 34 38  1  0  0  0  0
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 36 89  1  0  0  0  0
 37 84  1  0  0  0  0
 37 85  1  0  0  0  0
 37 86  1  0  0  0  0
 38 83  1  0  0  0  0
 39 91  1  0  0  0  0
 39 92  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70699275

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
874

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OAAAAAAAAAAAAAAAAAAAAYAAAAA0YIEAAAAAAGCAAAAAGgAACAAADxSwgAMCCAAABgCAAiBCAAAAAAAgAAAACAAAAAgREAIAAQAiQAAFwAAPAAPA4PwPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,5S)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,5S)-2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_NAME>
(2R,5S)-2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,5S)-2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,5S)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-methylol-tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C33H56O6/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(13-15-32(21,4)26(23)14-16-33(24,25)5)38-31-30(37)29(36)28(35)27(18-34)39-31/h9,19-20,22-31,34-37H,6-8,10-18H2,1-5H3/t20-,22+,23+,24-,25+,26+,27?,28-,29?,30?,31-,32+,33-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FSMCJUNYLQOAIM-WWHLXHPUSA-N

> <PUBCHEM_XLOGP3_AA>
6.9

> <PUBCHEM_EXACT_MASS>
548.408

> <PUBCHEM_MOLECULAR_FORMULA>
C33H56O6

> <PUBCHEM_MOLECULAR_WEIGHT>
548.805

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5C(C([C@@H](C(O5)CO)O)O)O)C)C

> <PUBCHEM_CACTVS_TPSA>
99.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
548.408

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
27  1  5
31  1  5
10  42  6
11  43  6
13  23  5
18  28  6
33  3  3
35  39  3
34  4  3
38  5  6
7  19  5
8  40  6
9  41  5

$$$$
21145063
  -OEChem-03091715332D

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    4.2690   -5.9699    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -4.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5426    0.8886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4993    0.6638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8661    1.4008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6007    7.5896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2010    8.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4206    7.9702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8671   -7.0899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -4.6599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 27  1  1  1  0  0  0
  1 31  1  0  0  0  0
  2 31  1  0  0  0  0
  2 35  1  0  0  0  0
 33  3  1  6  0  0  0
  3 90  1  0  0  0  0
 34  4  1  1  0  0  0
  4 93  1  0  0  0  0
 38  5  1  6  0  0  0
  5 94  1  0  0  0  0
  6 39  1  0  0  0  0
  6 95  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  1  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 40  1  6  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 41  1  1  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 42  1  6  0  0  0
 11 16  1  0  0  0  0
 11 18  1  0  0  0  0
 11 43  1  6  0  0  0
 12 15  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 23  1  1  0  0  0
 14 16  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 17 22  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 18 26  1  0  0  0  0
 18 28  1  6  0  0  0
 18 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 22  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 27  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 25 27  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 29  1  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 27 70  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 29 30  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 30 32  1  0  0  0  0
 30 76  1  0  0  0  0
 30 77  1  0  0  0  0
 31 33  1  0  0  0  0
 31 78  1  0  0  0  0
 32 36  1  0  0  0  0
 32 37  1  0  0  0  0
 32 79  1  0  0  0  0
 33 34  1  0  0  0  0
 33 80  1  0  0  0  0
 34 38  1  0  0  0  0
 34 81  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  1  1  0  0  0
 35 82  1  0  0  0  0
 36 84  1  0  0  0  0
 36 85  1  0  0  0  0
 36 86  1  0  0  0  0
 37 87  1  0  0  0  0
 37 88  1  0  0  0  0
 37 89  1  0  0  0  0
 38 83  1  0  0  0  0
 39 91  1  0  0  0  0
 39 92  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21145063

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
874

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OAAAAAAAAAAAAAAAAAAAAYAAAAA0YIEAAAAAAGCAAAAAGgAACAAADxSwgAMCCAAABgCAAiBCAAAAAAAgAAAACAAAAAgREAIAAQAiQAAFwAAPAAPA4PwPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3R,4S,5S,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_CAS_NAME>
(3R,4S,5S,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_NAME>
(3R,4S,5S,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3R,4S,5S,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3R,4S,5S,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-methylol-tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C33H56O6/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(13-15-32(21,4)26(23)14-16-33(24,25)5)38-31-30(37)29(36)28(35)27(18-34)39-31/h9,19-20,22-31,34-37H,6-8,10-18H2,1-5H3/t20-,22+,23+,24-,25+,26+,27-,28-,29+,30-,31?,32+,33-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FSMCJUNYLQOAIM-URQIRGSUSA-N

> <PUBCHEM_XLOGP3_AA>
6.9

> <PUBCHEM_EXACT_MASS>
548.408

> <PUBCHEM_MOLECULAR_FORMULA>
C33H56O6

> <PUBCHEM_MOLECULAR_WEIGHT>
548.805

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C

> <PUBCHEM_CACTVS_TPSA>
99.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
548.408

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
12

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
27  1  5
31  1  3
10  42  6
11  43  6
13  23  5
18  28  6
33  3  6
35  39  5
34  4  5
38  5  6
7  19  5
8  40  6
9  41  5

$$$$
11969879
  -OEChem-03091715332D

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    6.4748   -3.7520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9153    0.6609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5086    1.1932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5991   -2.4235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7099    2.2327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8344    2.2801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7870    1.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1849    2.8507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5916    2.3184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2045    1.8176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7978    2.3500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6872    3.9771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6010    2.9874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0798    3.7219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3453    4.2007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2882    4.5462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4127    4.5936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3653    3.7181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2068   -4.1321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 26  2  1  1  0  0  0
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  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
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  7  8  1  0  0  0  0
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  8  9  1  0  0  0  0
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 11 38  1  0  0  0  0
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 13 15  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 21  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 25  1  0  0  0  0
 17 27  1  6  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 23 26  1  0  0  0  0
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 24 60  1  0  0  0  0
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 26 63  1  0  0  0  0
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 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 28 29  1  0  0  0  0
 28 67  1  0  0  0  0
 28 68  1  0  0  0  0
 29 30  1  0  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 71  1  0  0  0  0
 31 72  1  0  0  0  0
 31 73  1  0  0  0  0
 31 74  1  0  0  0  0
 32 75  1  0  0  0  0
 32 76  1  0  0  0  0
 32 77  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11969879

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
757

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAIAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACCAADxSggAICAAAAARCAQiBCAIAAAAAgAAAACAAAAAgAAAIAAQAAAAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,10R,13R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] dihydrogen phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
[(3S,8S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] dihydrogen phosphate

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] dihydrogen phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] dihydrogen phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(3S,8S,10R,13R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] dihydrogen phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H47O4P/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-32(28,29)30)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3,(H2,28,29,30)/t19-,21+,22+,23?,24?,25?,26+,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
AVTXVDFKYBVTKR-FXSLSZKUSA-N

> <PUBCHEM_XLOGP3_AA>
7.4

> <PUBCHEM_EXACT_MASS>
466.321

> <PUBCHEM_MOLECULAR_FORMULA>
C27H47O4P

> <PUBCHEM_MOLECULAR_WEIGHT>
466.643

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OP(=O)(O)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)C1CCC2[C@@]1(CCC3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OP(=O)(O)O)C)C

> <PUBCHEM_CACTVS_TPSA>
66.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
466.321

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  36  3
12  22  5
17  27  6
26  2  5
6  18  5
7  33  3
8  34  5
9  35  3

$$$$
494797
  -OEChem-03091715332D

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 32 74  1  0  0  0  0
 32 75  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
494797

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
757

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAIAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACCAADxSggAICAAAAARCAQiBCAIAAAAAgAAAACAAAAAgAAAIAAQAAAAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] dihydrogen phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] dihydrogen phosphate

> <PUBCHEM_IUPAC_NAME>
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] dihydrogen phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] dihydrogen phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] dihydrogen phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H47O4P/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-32(28,29)30)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3,(H2,28,29,30)

> <PUBCHEM_IUPAC_INCHIKEY>
AVTXVDFKYBVTKR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
7.4

> <PUBCHEM_EXACT_MASS>
466.321

> <PUBCHEM_MOLECULAR_FORMULA>
C27H47O4P

> <PUBCHEM_MOLECULAR_WEIGHT>
466.643

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OP(=O)(O)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OP(=O)(O)O)C)C

> <PUBCHEM_CACTVS_TPSA>
66.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
466.321

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
8

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  15  3
12  22  3
17  27  3
26  2  3
6  18  3
7  13  3
8  16  3
9  14  3

$$$$
420
  -OEChem-03091715332D

 74 77  0     1  0  0  0  0  0999 V2000
    2.5357   -3.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -0.6074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.9288   -1.6074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1968   -1.6074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2868   -2.1143    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.8750   -0.3027    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0628   -2.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0628   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -3.1559    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.4586   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    0.6478    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.9288    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -3.1631    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.1642    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5179    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7425    3.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0962    3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9944   -2.2240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7337   -1.2974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875   -0.2065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847   -0.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -0.7151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -2.4791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -2.2214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2811   -3.7759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -1.5222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.6927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -1.0835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -1.0682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783    1.2371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.0126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7835   -4.1527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5818   -4.1496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6193   -3.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -4.1816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -4.1785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -1.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993   -0.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -1.1095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -1.4929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -2.1795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -3.7831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848    0.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    0.7667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    1.8062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    1.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    0.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    2.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    1.8919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4739    1.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0672    1.9234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1781    2.4998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8704    2.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5577    4.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6821    4.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6347    3.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3492    3.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6147    3.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 65  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 30  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 19  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  6 31  1  0  0  0  0
  7 17  2  0  0  0  0
  8  9  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 16  1  0  0  0  0
 11 18  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 20  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 17  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 21  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 21  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 24  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 25  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 25 26  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 68  1  0  0  0  0
 27 69  1  0  0  0  0
 27 73  1  0  0  0  0
 27 74  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
420

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
591

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEgAAIAAOAwPAPgAAAAAAAAADAAAYAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h10,18-21,23-25,28H,6-9,11-17H2,1-5H3

> <PUBCHEM_IUPAC_INCHIKEY>
IZVFFXVYBHFIHY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
8.3

> <PUBCHEM_EXACT_MASS>
386.355

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O

> <PUBCHEM_MOLECULAR_WEIGHT>
386.664

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)O)C)C

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
386.355

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
8

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
21  1  3
11  16  3
14  23  3
2  15  3
3  10  3
4  9  3
5  19  3
6  12  3

$$$$
42608400
  -OEChem-03091715332D

129132  0     1  0  0  0  0  0999 V2000
   10.3419   -1.1311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4817    0.3723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7350    1.9213    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7350    0.9213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8690    0.4213    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0030    0.9213    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.6812    2.2260    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8690    2.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0930    0.4144    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.6812    0.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0030    1.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2648    1.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8851   -0.6202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9919    3.1765    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7350    2.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0849   -0.6272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1661    0.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9870   -1.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1007    1.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1495   -1.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2182    0.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9704    3.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2099   -0.6344    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.3241    3.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2811    4.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2596    4.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5702    5.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4778   -0.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6099   -1.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5487    5.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9024    6.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7458   -0.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8779   -1.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0138   -0.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1458   -1.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2817   -0.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4138   -1.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4099   -2.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5420   -2.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -3.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -4.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3984   -5.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2625   -5.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1304   -5.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9945   -5.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8624   -5.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8663   -4.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7342   -3.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5983   -4.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5945   -5.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -5.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8250    0.0761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6084    0.0020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7391    1.3463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5209    2.3579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2675    2.8962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4705    2.8962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4302    0.0496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2186    0.3073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7909    2.5039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3924    1.8136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7257    1.0066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7257    1.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1031   -1.2006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4942   -0.5047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3852    3.0487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3550    2.9213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7350    3.5413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1150    2.9213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5743    1.4452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7762    1.4606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9894   -1.7680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7207    1.4096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1055    2.0344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4807    1.4192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7522   -1.6529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5505   -1.6498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0137    1.0359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6066    0.3492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9910    2.7631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5842    3.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2087   -1.2544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7855    4.3349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9100    4.3823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8626    3.5068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2605    4.9529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6673    4.4206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2801    3.9198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8734    4.4521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9636    5.3622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2095   -1.5978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0066   -1.6009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3639    6.6484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6766    5.0896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4883    6.6958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4409    5.8203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1554    5.8241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4209    6.3029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1462   -0.1476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3491   -0.1446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4775   -1.5911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   -1.5942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4141   -0.1410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6171   -0.1379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7455   -1.5844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5425   -1.5875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2841    0.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8780   -0.7923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6197   -2.6878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0209   -1.9990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0062   -2.2889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.9089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0124   -4.2143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6165   -3.5225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602   -5.4122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601   -6.2276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5308   -4.6376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7337   -4.6345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9921   -6.2343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3982   -5.4297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6565   -3.5342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2553   -4.2230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7366   -3.0010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1365   -3.8164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9843   -5.0143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3802   -5.7061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1465   -6.1634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9943   -5.9397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7706   -5.0919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 23  1  1  1  0  0  0
  1 28  1  0  0  0  0
  2 28  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 52  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 53  1  1  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 54  1  6  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 55  1  6  0  0  0
  8 11  1  0  0  0  0
  8 56  1  0  0  0  0
  8 57  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  1  0  0  0
 10 12  1  0  0  0  0
 10 58  1  0  0  0  0
 10 59  1  0  0  0  0
 11 60  1  0  0  0  0
 11 61  1  0  0  0  0
 12 62  1  0  0  0  0
 12 63  1  0  0  0  0
 13 18  1  0  0  0  0
 13 64  1  0  0  0  0
 13 65  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  6  0  0  0
 14 66  1  0  0  0  0
 15 67  1  0  0  0  0
 15 68  1  0  0  0  0
 15 69  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 70  1  0  0  0  0
 17 71  1  0  0  0  0
 18 72  1  0  0  0  0
 19 73  1  0  0  0  0
 19 74  1  0  0  0  0
 19 75  1  0  0  0  0
 20 23  1  0  0  0  0
 20 76  1  0  0  0  0
 20 77  1  0  0  0  0
 21 23  1  0  0  0  0
 21 78  1  0  0  0  0
 21 79  1  0  0  0  0
 22 25  1  0  0  0  0
 22 80  1  0  0  0  0
 22 81  1  0  0  0  0
 23 82  1  0  0  0  0
 24 83  1  0  0  0  0
 24 84  1  0  0  0  0
 24 85  1  0  0  0  0
 25 26  1  0  0  0  0
 25 86  1  0  0  0  0
 25 87  1  0  0  0  0
 26 27  1  0  0  0  0
 26 88  1  0  0  0  0
 26 89  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 90  1  0  0  0  0
 28 29  1  0  0  0  0
 29 32  1  0  0  0  0
 29 91  1  0  0  0  0
 29 92  1  0  0  0  0
 30 94  1  0  0  0  0
 30 97  1  0  0  0  0
 30 98  1  0  0  0  0
 31 93  1  0  0  0  0
 31 95  1  0  0  0  0
 31 96  1  0  0  0  0
 32 33  1  0  0  0  0
 32 99  1  0  0  0  0
 32100  1  0  0  0  0
 33 34  1  0  0  0  0
 33101  1  0  0  0  0
 33102  1  0  0  0  0
 34 35  1  0  0  0  0
 34103  1  0  0  0  0
 34104  1  0  0  0  0
 35 36  1  0  0  0  0
 35105  1  0  0  0  0
 35106  1  0  0  0  0
 36 37  2  0  0  0  0
 36107  1  0  0  0  0
 37 38  1  0  0  0  0
 37108  1  0  0  0  0
 38 39  1  0  0  0  0
 38109  1  0  0  0  0
 38110  1  0  0  0  0
 39 40  2  0  0  0  0
 39111  1  0  0  0  0
 40 41  1  0  0  0  0
 40112  1  0  0  0  0
 41 42  1  0  0  0  0
 41113  1  0  0  0  0
 41114  1  0  0  0  0
 42 43  2  0  0  0  0
 42115  1  0  0  0  0
 43 44  1  0  0  0  0
 43116  1  0  0  0  0
 44 45  1  0  0  0  0
 44117  1  0  0  0  0
 44118  1  0  0  0  0
 45 46  2  0  0  0  0
 45119  1  0  0  0  0
 46 47  1  0  0  0  0
 46120  1  0  0  0  0
 47 48  1  0  0  0  0
 47121  1  0  0  0  0
 47122  1  0  0  0  0
 48 49  2  0  0  0  0
 48123  1  0  0  0  0
 49 50  1  0  0  0  0
 49124  1  0  0  0  0
 50 51  1  0  0  0  0
 50125  1  0  0  0  0
 50126  1  0  0  0  0
 51127  1  0  0  0  0
 51128  1  0  0  0  0
 51129  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
42608400

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1210

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
22

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiDSCAAAAAAgAAAICAEAAAgAABIAAQACAAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate

> <PUBCHEM_IUPAC_CAS_NAME>
(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C49H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-47(50)51-42-34-36-48(5)41(38-42)30-31-43-45-33-32-44(40(4)28-26-27-39(2)3)49(45,6)37-35-46(43)48/h8-9,11-12,14-15,17-18,20-21,30,39-40,42-46H,7,10,13,16,19,22-29,31-38H2,1-6H3/b9-8-,12-11-,15-14-,18-17-,21-20-/t40-,42+,43+,44-,45+,46+,48+,49-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XOLZNHXNFMEUGA-DCDLNIKOSA-N

> <PUBCHEM_XLOGP3_AA>
16

> <PUBCHEM_EXACT_MASS>
698.6

> <PUBCHEM_MOLECULAR_FORMULA>
C49H78O2

> <PUBCHEM_MOLECULAR_WEIGHT>
699.161

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
698.6

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
51

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
5

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  5
14  24  6
3  15  5
4  52  6
5  53  5
6  54  6
7  55  6
9  19  5

$$$$
133498
  -OEChem-03091715332D

 75 78  0     1  0  0  0  0  0999 V2000
    6.1847   -3.9428    0.0000 Hg  0  0  0  0  0  0  0  0  0  0  0  0
    7.0526   -4.4395    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -2.9259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.1264    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -0.8736    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0628   -1.3736    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1968   -0.8736    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.8750    0.4312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.2868   -1.3804    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.7780    1.5006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0564    1.7119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    3.1581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -2.6138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4739    2.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0672    2.6573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1781    3.2337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8704    3.2947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 24  3  1  1  0  0  0
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  4  9  1  0  0  0  0
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 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 19  1  0  0  0  0
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 14 44  1  0  0  0  0
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 15 25  1  6  0  0  0
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 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
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 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
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 18 50  1  0  0  0  0
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 20 52  1  0  0  0  0
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 23 58  1  0  0  0  0
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 25 62  1  0  0  0  0
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 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 27 28  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
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 29 70  1  0  0  0  0
 29 74  1  0  0  0  0
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 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
133498

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
659

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAEAAAAAAAAAQAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCAAgBAAAAAAAAgAAAACAAAAAgAEAIAAAAAQAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
chloro-[(3S,10R,13R,17R)-17-[(1R)-1,5-dimethylhexyl]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]mercury

> <PUBCHEM_IUPAC_CAS_NAME>
chloro-[(3S,10R,13R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]mercury

> <PUBCHEM_IUPAC_NAME>
chloro-[(3S,10R,13R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]mercury

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
chloranyl-[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-oxidanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]mercury

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
chloro-[(3S,10R,13R,17R)-17-[(1R)-1,5-dimethylhexyl]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]mercury

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H45O.ClH.Hg/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5;;/h18-19,21-25,28H,6-8,10-17H2,1-5H3;1H;/q;;+1/p-1/t19-,21+,22?,23-,24?,25?,26+,27-;;/m1../s1

> <PUBCHEM_IUPAC_INCHIKEY>
YUDIFUJJWICWMY-VORNFGKDSA-M

> <PUBCHEM_EXACT_MASS>
622.287

> <PUBCHEM_MOLECULAR_FORMULA>
C27H45ClHgO

> <PUBCHEM_MOLECULAR_WEIGHT>
621.698

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC(=C4C3(CCC(C4)O)C)[Hg]Cl)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CCC2[C@@]1(CCC3C2CC(=C4[C@@]3(CC[C@@H](C4)O)C)[Hg]Cl)C

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
622.287

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  20  5
15  25  6
24  3  5
4  16  5
5  11  3
6  14  3
7  12  3
8  34  6

$$$$
72941610
  -OEChem-03091715332D

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   20.1694    0.4256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7708   -0.2647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1042   -1.0718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1042   -0.2423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4815   -3.2790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8727   -2.5831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7637    0.9703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7335    0.8429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1135    1.4629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4935    0.8429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9528   -0.6332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1547   -0.6178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3679   -3.8463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0991   -0.6687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4839   -0.0440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8592   -0.6592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1307   -3.7312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9289   -3.7281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3922   -1.0425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9851   -1.7292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3694    0.6848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9627    1.2171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0532   -2.3996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1640    2.2566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2885    2.3040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2411    1.4284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6390    2.8746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0457    2.3423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6586    1.8415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2519    2.3738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.3628    2.9502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5880   -3.6761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3851   -3.6792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7423    4.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8668    4.6174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8194    3.7419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.0551    3.0112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.5339    3.7458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.7993    4.2246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7276   -2.2229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7926   -2.2193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9955   -2.2162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1239   -3.6628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9210   -3.6658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0605   -2.2126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2635   -2.2096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3919   -3.6561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1889   -3.6592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3285   -2.2059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5315   -2.2029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4569   -3.6525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5965   -2.1993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7994   -2.1962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9278   -3.6427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7249   -3.6458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0674   -2.1895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9928   -3.6391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3260   -3.4639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -2.1169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.3406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -3.1884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2402   -4.1536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -4.7760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4802   -4.1584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 23  1  1  1  0  0  0
  1 28  1  0  0  0  0
  2 28  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 48  1  6  0  0  0
  5  6  1  0  0  0  0
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  6  9  1  0  0  0  0
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  6 50  1  6  0  0  0
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  7 14  1  0  0  0  0
  7 51  1  6  0  0  0
  8 11  1  0  0  0  0
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  8 53  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  1  0  0  0
 10 12  1  0  0  0  0
 10 54  1  0  0  0  0
 10 55  1  0  0  0  0
 11 56  1  0  0  0  0
 11 57  1  0  0  0  0
 12 58  1  0  0  0  0
 12 59  1  0  0  0  0
 13 18  1  0  0  0  0
 13 60  1  0  0  0  0
 13 61  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  6  0  0  0
 14 62  1  0  0  0  0
 15 63  1  0  0  0  0
 15 64  1  0  0  0  0
 15 65  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 66  1  0  0  0  0
 17 67  1  0  0  0  0
 18 68  1  0  0  0  0
 19 69  1  0  0  0  0
 19 70  1  0  0  0  0
 19 71  1  0  0  0  0
 20 23  1  0  0  0  0
 20 72  1  0  0  0  0
 20 73  1  0  0  0  0
 21 23  1  0  0  0  0
 21 74  1  0  0  0  0
 21 75  1  0  0  0  0
 22 25  1  0  0  0  0
 22 76  1  0  0  0  0
 22 77  1  0  0  0  0
 23 78  1  0  0  0  0
 24 79  1  0  0  0  0
 24 80  1  0  0  0  0
 24 81  1  0  0  0  0
 25 26  1  0  0  0  0
 25 82  1  0  0  0  0
 25 83  1  0  0  0  0
 26 27  1  0  0  0  0
 26 84  1  0  0  0  0
 26 85  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 86  1  0  0  0  0
 28 29  1  0  0  0  0
 29 32  1  0  0  0  0
 29 87  1  0  0  0  0
 29 88  1  0  0  0  0
 30 92  1  0  0  0  0
 30 93  1  0  0  0  0
 30 94  1  0  0  0  0
 31 89  1  0  0  0  0
 31 90  1  0  0  0  0
 31 91  1  0  0  0  0
 32 33  1  0  0  0  0
 32 95  1  0  0  0  0
 32 96  1  0  0  0  0
 33 34  1  0  0  0  0
 33 97  1  0  0  0  0
 33 98  1  0  0  0  0
 34 35  1  0  0  0  0
 34 99  1  0  0  0  0
 34100  1  0  0  0  0
 35 36  1  0  0  0  0
 35101  1  0  0  0  0
 35102  1  0  0  0  0
 36 37  1  0  0  0  0
 36103  1  0  0  0  0
 36104  1  0  0  0  0
 37 38  1  0  0  0  0
 37105  1  0  0  0  0
 37106  1  0  0  0  0
 38 39  1  0  0  0  0
 38107  1  0  0  0  0
 38108  1  0  0  0  0
 39 40  1  0  0  0  0
 39109  1  0  0  0  0
 39110  1  0  0  0  0
 40 41  1  0  0  0  0
 40111  1  0  0  0  0
 40112  1  0  0  0  0
 41 42  1  0  0  0  0
 41113  1  0  0  0  0
 41114  1  0  0  0  0
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 42115  1  0  0  0  0
 42116  1  0  0  0  0
 43 44  1  0  0  0  0
 43117  1  0  0  0  0
 43118  1  0  0  0  0
 44 45  1  0  0  0  0
 44119  1  0  0  0  0
 44120  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 45121  1  0  0  0  0
 46122  1  0  0  0  0
 46123  1  0  0  0  0
 46124  1  0  0  0  0
 47125  1  0  0  0  0
 47126  1  0  0  0  0
 47127  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72941610

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
948

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
22

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiDSCAAAAAAgAAAACAEAAAgAABIAAQACAAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 16-methylheptadecanoate

> <PUBCHEM_IUPAC_CAS_NAME>
16-methylheptadecanoic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 16-methylheptadecanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 16-methylheptadecanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
16-methylheptadecanoic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C45H80O2/c1-34(2)21-18-16-14-12-10-8-9-11-13-15-17-19-24-43(46)47-38-29-31-44(6)37(33-38)25-26-39-41-28-27-40(36(5)23-20-22-35(3)4)45(41,7)32-30-42(39)44/h25,34-36,38-42H,8-24,26-33H2,1-7H3/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JBBRZDLNVILTDL-XNTGVSEISA-N

> <PUBCHEM_XLOGP3_AA>
17.2

> <PUBCHEM_EXACT_MASS>
652.616

> <PUBCHEM_MOLECULAR_FORMULA>
C45H80O2

> <PUBCHEM_MOLECULAR_WEIGHT>
653.133

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)CCCCCCCCCCCCCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
652.616

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
47

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  5
14  24  6
3  15  5
4  48  6
5  49  5
6  50  6
7  51  6
9  19  5

$$$$
227041
  -OEChem-03091715332D

123126  0     1  0  0  0  0  0999 V2000
   17.5883   -3.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7281   -2.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9814   -0.6074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   22.9814   -1.6074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   22.1154   -2.1074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   21.2494   -1.6074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   23.9276   -0.3027    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   22.1154   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3394   -2.1143    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   23.9276   -1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2494   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5113   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1315   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2383    0.6478    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   22.9814    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3313   -3.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4125   -1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2334   -3.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3471   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3959   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4647   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2168    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4563   -3.1631    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   23.5705    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5275    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5060    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8166    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7242   -3.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8563   -3.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7952    3.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1488    3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9922   -3.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1243   -3.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2602   -3.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3922   -3.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5281   -3.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6602   -3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7961   -3.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1961   -3.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3320   -3.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -3.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -3.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0714   -2.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   22.5139    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   22.3495   -3.7293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   23.4066    0.4725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6014    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9814    1.0126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3614    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8207   -1.0835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0226   -1.0682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2358   -4.2967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9671   -1.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3519   -0.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7271   -1.1095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9986   -4.1816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7969   -4.1785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2601   -1.4929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8530   -2.1795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2374    0.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3079   -4.1378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 28  1  0  0  0  0
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  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
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 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 32  1  0  0  0  0
 29 87  1  0  0  0  0
 29 88  1  0  0  0  0
 30 89  1  0  0  0  0
 30 91  1  0  0  0  0
 30 92  1  0  0  0  0
 31 90  1  0  0  0  0
 31 93  1  0  0  0  0
 31 94  1  0  0  0  0
 32 33  1  0  0  0  0
 32 95  1  0  0  0  0
 32 96  1  0  0  0  0
 33 34  1  0  0  0  0
 33 97  1  0  0  0  0
 33 98  1  0  0  0  0
 34 35  1  0  0  0  0
 34 99  1  0  0  0  0
 34100  1  0  0  0  0
 35 36  1  0  0  0  0
 35101  1  0  0  0  0
 35102  1  0  0  0  0
 36 37  1  0  0  0  0
 36103  1  0  0  0  0
 36104  1  0  0  0  0
 37 38  1  0  0  0  0
 37105  1  0  0  0  0
 37106  1  0  0  0  0
 38 39  2  3  0  0  0
 38107  1  0  0  0  0
 39 40  1  0  0  0  0
 39108  1  0  0  0  0
 40 41  1  0  0  0  0
 40109  1  0  0  0  0
 40110  1  0  0  0  0
 41 42  2  3  0  0  0
 41111  1  0  0  0  0
 42 43  1  0  0  0  0
 42112  1  0  0  0  0
 43 44  1  0  0  0  0
 43113  1  0  0  0  0
 43114  1  0  0  0  0
 44 45  1  0  0  0  0
 44115  1  0  0  0  0
 44116  1  0  0  0  0
 45 46  1  0  0  0  0
 45117  1  0  0  0  0
 45118  1  0  0  0  0
 46 47  1  0  0  0  0
 46119  1  0  0  0  0
 46120  1  0  0  0  0
 47121  1  0  0  0  0
 47122  1  0  0  0  0
 47123  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
227041

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1020

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
21

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiDSCAAAAAAgAAAICAEAAAgAABIAAQACAAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octadeca-9,12-dienoate

> <PUBCHEM_IUPAC_CAS_NAME>
octadeca-9,12-dienoic acid [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octadeca-9,12-dienoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octadeca-9,12-dienoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
octadeca-9,12-dienoic acid [17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C45H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h11-12,14-15,26,35-36,38-42H,7-10,13,16-25,27-34H2,1-6H3

> <PUBCHEM_IUPAC_INCHIKEY>
NAACPBBQTFFYQB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
15.9

> <PUBCHEM_EXACT_MASS>
648.585

> <PUBCHEM_MOLECULAR_FORMULA>
C45H76O2

> <PUBCHEM_MOLECULAR_WEIGHT>
649.101

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC=CCC=CCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC=CCC=CCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
648.585

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
47

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
8

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  62  3
23  78  3
3  15  3
38  39  1
4  48  3
41  42  1
5  49  3
6  50  3
7  51  3
9  19  3

$$$$
86545
  -OEChem-03091715332D

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    6.1968   -0.9514    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.8750    0.3533    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0628    0.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1968    0.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0789   -2.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    1.3038    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.9288    1.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -2.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2945   -0.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -3.0496    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4120   -1.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    1.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -2.5071    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.5179    2.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    2.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    2.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    3.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7425    3.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7780    1.4227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -3.1271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    2.4622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0564    1.6341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    3.0802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    2.5479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8114   -4.3616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 20  1  0  0  0  0
  1 65  1  0  0  0  0
  2 23  1  0  0  0  0
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  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
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  4  5  1  0  0  0  0
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  4 30  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
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  9 19  1  0  0  0  0
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 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
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 13 18  1  0  0  0  0
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 14 24  1  0  0  0  0
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 17 21  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
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 27 28  1  0  0  0  0
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 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
86545

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
624

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgBFAIAAQAAUAAEwAAJEAOAwPAPgAAAAAAAAADAAAYAACCAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol

> <PUBCHEM_IUPAC_CAS_NAME>
10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol

> <PUBCHEM_IUPAC_NAME>
10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(29)24(28)14-16-27(23,5)22(19)13-15-26(20,21)4/h10,17-22,24-25,28-29H,6-9,11-16H2,1-5H3

> <PUBCHEM_IUPAC_INCHIKEY>
CZDKQKOAHAICSF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
7.4

> <PUBCHEM_EXACT_MASS>
402.35

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O2

> <PUBCHEM_MOLECULAR_WEIGHT>
402.663

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4O)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4O)O)C)C

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
402.35

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
9

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
20  1  3
14  24  3
23  2  3
3  15  3
4  10  3
5  13  3
6  11  3
7  12  3
9  19  3

$$$$
134174
  -OEChem-03091715332D

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    4.0000   -0.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.2243    3.7214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4600    2.9907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9388    3.7252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2043    4.2040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6920   -0.4515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6133    0.4846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215    0.0887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4166   -1.1956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1053   -1.5968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5009   -0.7494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1233   -0.1318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5057    0.4906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8221    2.1499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3867    0.7563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 41  1  0  0  0  0
  2 42  1  0  0  0  0
  3 45  1  0  0  0  0
 27  4  1  6  0  0  0
  4 82  1  0  0  0  0
  5  7  1  0  0  0  0
  5 35  1  0  0  0  0
  6 35  2  0  0  0  0
  7 27  1  0  0  0  0
  7 81  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 20  1  1  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 46  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 10 47  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 48  1  0  0  0  0
 12 17  1  0  0  0  0
 12 19  1  0  0  0  0
 12 49  1  6  0  0  0
 13 16  1  0  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  1  0  0  0
 15 17  1  0  0  0  0
 15 52  1  0  0  0  0
 15 53  1  0  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
 18 23  1  0  0  0  0
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  6  0  0  0
 19 60  1  0  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 20 63  1  0  0  0  0
 21 23  2  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 64  1  0  0  0  0
 22 65  1  0  0  0  0
 23 66  1  0  0  0  0
 24 67  1  0  0  0  0
 24 68  1  0  0  0  0
 24 69  1  0  0  0  0
 25 27  1  0  0  0  0
 25 70  1  0  0  0  0
 25 71  1  0  0  0  0
 26 27  1  0  0  0  0
 26 72  1  0  0  0  0
 26 73  1  0  0  0  0
 28 30  1  0  0  0  0
 28 74  1  0  0  0  0
 28 75  1  0  0  0  0
 29 76  1  0  0  0  0
 29 77  1  0  0  0  0
 29 78  1  0  0  0  0
 30 31  1  0  0  0  0
 30 79  1  0  0  0  0
 30 80  1  0  0  0  0
 31 32  1  0  0  0  0
 31 83  1  0  0  0  0
 31 84  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 85  1  0  0  0  0
 33 89  1  0  0  0  0
 33 90  1  0  0  0  0
 33 91  1  0  0  0  0
 34 86  1  0  0  0  0
 34 87  1  0  0  0  0
 34 88  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 92  1  0  0  0  0
 37 39  1  0  0  0  0
 37 93  1  0  0  0  0
 37 94  1  0  0  0  0
 38 40  1  0  0  0  0
 38 95  1  0  0  0  0
 38 96  1  0  0  0  0
 39 97  1  0  0  0  0
 39 98  1  0  0  0  0
 39 99  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 41 43  1  0  0  0  0
 42 44  2  0  0  0  0
 43 45  2  0  0  0  0
 43100  1  0  0  0  0
 44 45  1  0  0  0  0
 44101  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
134174

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1060

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+MAAAAwAAAAAAAAAAAAAAAYAAAAAwYMEAAAAAAGCBAAAAHgA0CAAADwyDmAAyCIBQAgCIAiDSCAACAAAgAAAgiAEAAIkIIDKAkRCAYAAk0AAIiAeYyPCPgAAAAAAAAADQAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[[(3R,10R,13R,17R)-17-[(1R)-1,5-dimethylhexyl]-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]amino] 2-[(2,4,6-triiodophenyl)methyl]butanoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(2,4,6-triiodophenyl)methyl]butanoic acid [[(3R,10R,13R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]amino] ester

> <PUBCHEM_IUPAC_NAME>
[[(3R,10R,13R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]amino] 2-[(2,4,6-triiodophenyl)methyl]butanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[[(3R,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-oxidanyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]amino] 2-[[2,4,6-tris(iodanyl)phenyl]methyl]butanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(2,4,6-triiodobenzyl)butyric acid [[(3R,10R,13R,17R)-17-[(1R)-1,5-dimethylhexyl]-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]amino] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C38H56I3NO3/c1-7-25(19-29-33(40)20-27(39)21-34(29)41)35(43)45-42-38(44)18-17-36(5)26(22-38)11-12-28-31-14-13-30(24(4)10-8-9-23(2)3)37(31,6)16-15-32(28)36/h11,20-21,23-25,28,30-32,42,44H,7-10,12-19,22H2,1-6H3/t24-,25?,28?,30-,31?,32?,36+,37-,38-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OZOBNBRCHCPBJL-UHHODNAUSA-N

> <PUBCHEM_XLOGP3_AA>
12.9

> <PUBCHEM_EXACT_MASS>
955.139

> <PUBCHEM_MOLECULAR_FORMULA>
C38H56I3NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
955.583

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(CC1=C(C=C(C=C1I)I)I)C(=O)ONC2(CCC3(C4CCC5(C(C4CC=C3C2)CCC5C(C)CCCC(C)C)C)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(CC1=C(C=C(C=C1I)I)I)C(=O)ON[C@]2(CC[C@@]3(C4CC[C@@]5([C@H](CCC5C4CC=C3C2)[C@H](C)CCCC(C)C)C)C)O

> <PUBCHEM_CACTVS_TPSA>
58.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
955.139

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
45

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  18  3
11  16  3
12  49  6
14  24  5
19  29  6
36  37  3
27  4  6
40  41  8
40  42  8
41  43  8
42  44  8
43  45  8
44  45  8
8  20  5
9  15  3

$$$$
118797172
  -OEChem-03091715332D

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    7.9288   -0.6074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.9288   -1.6074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0628   -2.1074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1968   -1.6074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    7.0628   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -2.1143    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.8750   -1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    0.6478    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    4.3433   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4037   -3.1631    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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   10.4749    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7425    3.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0962    3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9944   -2.2240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6021   -2.4133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7337   -1.2974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4613    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -2.4791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -2.2214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847   -0.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -0.7151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -1.5222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.6927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -3.7293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -3.0334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783    1.2371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.0126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -1.0835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -1.0682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -4.2967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -1.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993   -0.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -1.1095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -4.1816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -4.1785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -1.4929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -2.1795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848    0.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    0.7667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -3.7831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    1.8062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    1.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    0.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    2.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    1.8919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4739    1.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0672    1.9234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1781    2.4998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8704    2.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3492    3.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6147    3.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5577    4.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 22  1  0  0  0  0
  1 65  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 30  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 31  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 32  1  0  0  0  0
  7 10  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 17  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 21  1  0  0  0  0
 13 23  1  0  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 22  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 22  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 24  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 25  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 25 26  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 68  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
M  ISO  1   1  18
M  END
> <PUBCHEM_COMPOUND_CID>
118797172

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
591

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/i28+2

> <PUBCHEM_IUPAC_INCHIKEY>
HVYWMOMLDIMFJA-CRTVXBCISA-N

> <PUBCHEM_XLOGP3>
8.7

> <PUBCHEM_EXACT_MASS>
388.359

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O

> <PUBCHEM_MOLECULAR_WEIGHT>
388.664

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)[18OH])C)C

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
388.359

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
8

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
1

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
22  1  3
13  23  3
2  14  3
3  9  3
4  12  3
5  10  3
6  11  3
8  18  3

$$$$
71314853
  -OEChem-03091715332D

 74 77  0     1  0  0  0  0  0999 V2000
    2.5357   -3.6598    0.0000 O   2  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -0.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -1.6074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -2.1074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -1.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750   -0.3027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -2.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    0.6478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -3.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -3.1631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5179    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7425    3.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0962    3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -2.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -2.5267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -1.1824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7148   -0.1708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -2.4791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -2.2214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847   -0.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -0.7151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -1.5222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.6927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -3.7293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -3.0334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783    1.2371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.0126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -1.0835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -1.0682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -4.2967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -1.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993   -0.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -1.1095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -4.1816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -4.1785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -1.4929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -2.1795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848    0.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    0.7667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -3.7831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    1.8062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    1.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    0.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    2.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    1.8919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4739    1.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0672    1.9234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1781    2.4998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8704    2.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3492    3.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6147    3.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5577    4.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6821    4.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6347    3.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 22  1  1  1  0  0  0
  1 65  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  1  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 29  1  6  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 30  1  1  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 31  1  6  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 32  1  6  0  0  0
  7 10  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  1  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 17  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 21  1  0  0  0  0
 13 23  1  6  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 22  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 22  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 24  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 25  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 25 26  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 68  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
M  ISO  1   1  18
M  END
> <PUBCHEM_COMPOUND_CID>
71314853

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
591

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1/i28+2

> <PUBCHEM_IUPAC_INCHIKEY>
HVYWMOMLDIMFJA-XLQSOFFQSA-N

> <PUBCHEM_XLOGP3>
8.7

> <PUBCHEM_EXACT_MASS>
388.359

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O

> <PUBCHEM_MOLECULAR_WEIGHT>
388.664

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)[18OH])C)C

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
388.359

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
1

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
22  1  5
13  23  6
2  14  5
3  29  6
4  30  5
5  31  6
6  32  6
8  18  5

$$$$
46781018
  -OEChem-03091715332D

 74 77  0     1  0  0  0  0  0999 V2000
    2.5357   -3.6598    0.0000 O   2  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -0.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -1.6074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0628   -2.1074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -1.6074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.8750   -0.3027    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0628   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -2.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    0.6478    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.9288    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -3.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -3.1631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5179    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2075   -1.4929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -2.1795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848    0.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    0.7667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -3.7831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    1.8062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    1.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    0.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    2.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    1.8919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4739    1.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0672    1.9234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1781    2.4998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8704    2.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5577    4.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6821    4.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3492    3.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6147    3.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 22  1  1  1  0  0  0
  1 65  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  1  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 30  1  1  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 31  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 32  1  0  0  0  0
  7 10  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  1  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 17  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 21  1  0  0  0  0
 13 23  1  0  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 22  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 22  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 24  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 25  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 25 26  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 68  1  0  0  0  0
 27 69  1  0  0  0  0
 27 73  1  0  0  0  0
 27 74  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
M  ISO  1   1  18
M  END
> <PUBCHEM_COMPOUND_CID>
46781018

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
591

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,8S,10R,13R)-17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,8S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
(3S,8S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,8S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,8S,10R,13R)-17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19?,21-,22-,23?,24?,25?,26-,27+/m0/s1/i28+2

> <PUBCHEM_IUPAC_INCHIKEY>
HVYWMOMLDIMFJA-DUDKAYDWSA-N

> <PUBCHEM_XLOGP3>
8.7

> <PUBCHEM_EXACT_MASS>
388.359

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O

> <PUBCHEM_MOLECULAR_WEIGHT>
388.664

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCCC(C)C1CCC2[C@@]1(CCC3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)[18OH])C)C

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
388.359

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
1

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
22  1  5
13  23  3
2  14  5
3  9  3
4  30  5
5  10  3
6  11  3
8  18  5

$$$$
40557614
  -OEChem-03091715332D

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  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 17  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 21  1  0  0  0  0
 13 23  1  1  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 22  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 22  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 24  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 25  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 25 26  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 68  1  0  0  0  0
 27 72  1  0  0  0  0
 27 73  1  0  0  0  0
 27 74  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
40557614

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
591

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,8S,9R,10R,13R,14R,17S)-17-[(1S)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,8S,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
(3S,8S,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,8S,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,8S,9R,10R,13R,14R,17S)-17-[(1S)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21-,22-,23-,24+,25+,26-,27+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HVYWMOMLDIMFJA-ROJYRTSDSA-N

> <PUBCHEM_XLOGP3>
8.7

> <PUBCHEM_EXACT_MASS>
386.355

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O

> <PUBCHEM_MOLECULAR_WEIGHT>
386.664

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H](CCCC(C)C)[C@@H]1CC[C@H]2[C@@]1(CC[C@@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
386.355

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
22  1  5
13  23  5
2  14  5
3  29  5
4  30  5
5  31  5
6  32  5
8  18  5

$$$$
473141
  -OEChem-03091715332D

 75 78  0     1  0  0  0  0  0999 V2000
    7.9506   -3.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -3.3831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -0.3308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -1.3308    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -1.8308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -1.3308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750   -0.0261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628    0.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -1.8376    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -1.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -0.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -0.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -2.8723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1857    0.9244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    0.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -2.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -1.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -0.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -3.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -1.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    1.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -2.8865    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5179    1.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    2.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    2.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    3.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7425    3.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0962    3.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -2.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -2.2501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -0.9058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7148    0.1058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    0.6441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    0.6441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -2.2024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -1.9448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    0.2518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -0.4385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -1.2455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.4161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6116   -2.5551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783    1.5138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    0.6692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.2892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    0.6692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -0.8069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -0.7915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -4.0201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -0.8425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993   -0.2177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -3.9019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -1.2162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -1.9029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848    0.5110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    1.0433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -3.5065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    2.0828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    2.1302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    1.2547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9578   -3.9822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    2.7008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    2.1685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4739    1.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0672    2.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1781    2.7765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5577    4.3963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8704    2.8375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3492    3.5720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6147    4.0508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6821    4.4437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6347    3.5682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  1  0  0  0
  1 63  1  0  0  0  0
 23  2  1  1  0  0  0
  2 66  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 30  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 31  1  1  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 32  1  6  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 33  1  6  0  0  0
  8 11  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  1  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 18  1  0  0  0  0
 13 42  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  6  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 23  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 23  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 25  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 23 59  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 26  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 26 27  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 69  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 29 70  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
473141

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
624

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAFAIAAQAAUAAEwAAIEAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,7R,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,7R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

> <PUBCHEM_IUPAC_NAME>
(3S,7R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,7R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,7R,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-25,28-29H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,24+,25+,26+,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OYXZMSRRJOYLLO-KGZHIOMZSA-N

> <PUBCHEM_XLOGP3_AA>
7.4

> <PUBCHEM_EXACT_MASS>
402.35

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O2

> <PUBCHEM_MOLECULAR_WEIGHT>
402.663

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
402.35

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  1  5
14  24  6
23  2  5
3  15  5
4  30  6
5  31  5
6  32  6
7  33  6
9  19  5

$$$$
91473
  -OEChem-03091715332D

 75 78  0     1  0  0  0  0  0999 V2000
    7.9506   -3.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -3.3831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -0.3308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -1.3308    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -1.8308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -1.3308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750   -0.0261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628    0.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -1.8376    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -1.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -0.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -0.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -2.8723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1857    0.9244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    0.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -2.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -1.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -0.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -3.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -1.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    1.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -2.8865    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.5179    1.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    2.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    2.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    3.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7425    3.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0962    3.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -2.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -2.2501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -0.9058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7148    0.1058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    0.6441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    0.6441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -2.2024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -1.9448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    0.2518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -0.4385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -1.2455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.4161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6116   -2.5551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783    1.5138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    0.6692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.2892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    0.6692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -0.8069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -0.7915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -4.0201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -0.8425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993   -0.2177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -3.9019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -1.2162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -1.9029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848    0.5110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    1.0433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4020   -3.7365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    2.0828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    2.1302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    1.2547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9578   -3.9822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    2.7008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    2.1685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4739    1.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0672    2.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1781    2.7765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8704    2.8375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5577    4.3963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3492    3.5720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6147    4.0508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6821    4.4437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6347    3.5682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  1  0  0  0
  1 63  1  0  0  0  0
  2 23  1  0  0  0  0
  2 66  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 30  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 31  1  1  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 32  1  6  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 33  1  6  0  0  0
  8 11  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  1  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 18  1  0  0  0  0
 13 42  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  6  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 23  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 23  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 25  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 23 59  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 26  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 26 27  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 29 71  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91473

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
624

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAFAIAAQAAUAAEwAAIEAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(7R,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(7R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

> <PUBCHEM_IUPAC_NAME>
(7R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(7R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(7R,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-25,28-29H,6-15H2,1-5H3/t18-,20?,21-,22+,23+,24+,25+,26+,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OYXZMSRRJOYLLO-ISPKDCJXSA-N

> <PUBCHEM_XLOGP3_AA>
7.4

> <PUBCHEM_EXACT_MASS>
402.35

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O2

> <PUBCHEM_MOLECULAR_WEIGHT>
402.663

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C=C4[C@@]3(CCC(C4)O)C)O)C

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
402.35

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  1  5
14  24  6
23  59  3
3  15  5
4  30  6
5  31  5
6  32  6
7  33  6
9  19  5

$$$$
13152999
  -OEChem-03091715332D

 75 78  0     1  0  0  0  0  0999 V2000
    3.7320   -3.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -3.1564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251   -0.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1251   -1.6074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2591   -2.1074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -1.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0713   -0.3027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2591   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4831   -2.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0713   -1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6550   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2752   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3820    0.6478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1251    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4750   -3.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5562   -1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3771   -3.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4908   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5396   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3605    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -3.1631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7142    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6712    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6497    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9603    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9388    3.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2925    3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2151   -2.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9985   -2.5267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1292   -1.1824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9110   -0.1708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6576    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8606    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8203   -2.4791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6087   -2.2214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1810   -0.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7825   -0.7151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1158   -1.5222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1158   -0.6927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4932   -3.7293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8843   -3.0334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5746    1.2371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7451    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251    1.0126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5051    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9644   -1.0835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1663   -1.0682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3795   -4.2967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1108   -1.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4956   -0.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8708   -1.1095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1423   -4.1816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9743    0.7667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1756    1.8062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 30 72  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13152999

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
657

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAEAAAADxSggAICAAAAQACBAiBCAQAAAAAgAAAACAAAAAgAAAIAAQAAAAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] nitrite

> <PUBCHEM_IUPAC_CAS_NAME>
nitrous acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] nitrite

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] nitrite

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
nitrous acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H45NO2/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(30-28-29)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YVTKHIPNKFYNJY-DPAQBDIFSA-N

> <PUBCHEM_XLOGP3_AA>
9

> <PUBCHEM_EXACT_MASS>
415.345

> <PUBCHEM_MOLECULAR_FORMULA>
C27H45NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
415.662

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)ON=O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)ON=O)C)C

> <PUBCHEM_CACTVS_TPSA>
38.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
415.345

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
24  1  5
10  20  5
15  25  6
4  16  5
5  31  6
6  32  5
7  33  6
8  34  6

$$$$
11969853
  -OEChem-03091715332D

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 28 29  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 74  1  0  0  0  0
 30 33  1  0  0  0  0
 31 75  1  0  0  0  0
 31 76  1  0  0  0  0
 31 77  1  0  0  0  0
 32 78  1  0  0  0  0
 32 79  1  0  0  0  0
 32 80  1  0  0  0  0
 33 34  1  0  0  0  0
 33 81  1  0  0  0  0
 33 82  1  0  0  0  0
 34 35  1  0  0  0  0
 34 83  1  0  0  0  0
 34 84  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11969853

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
815

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICCAAABgCIAiDSCAAAAAAgAAAACAEAAAgAABIAAQACQAAEwAAIAAPDwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[[(3S,8S,10R,13R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxo-butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[(3S,8S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid

> <PUBCHEM_IUPAC_NAME>
4-[[(3S,8S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[[(3S,8S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxidanylidene-butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[[(3S,8S,10R,13R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-keto-butyric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C31H50O4/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(35-29(34)14-13-28(32)33)15-17-30(22,4)27(24)16-18-31(25,26)5/h9,20-21,23-27H,6-8,10-19H2,1-5H3,(H,32,33)/t21-,23+,24+,25?,26?,27?,30+,31-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WLNARFZDISHUGS-DMOVJNOXSA-N

> <PUBCHEM_XLOGP3_AA>
8.5

> <PUBCHEM_EXACT_MASS>
486.371

> <PUBCHEM_MOLECULAR_FORMULA>
C31H50O4

> <PUBCHEM_MOLECULAR_WEIGHT>
486.737

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CCC(=O)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)C1CCC2[C@@]1(CCC3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)CCC(=O)O)C)C

> <PUBCHEM_CACTVS_TPSA>
63.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
486.371

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
25  1  5
11  21  5
16  26  6
5  17  5
6  36  3
7  37  5
8  38  3
9  39  3

$$$$
71748933
  -OEChem-03091715332D

 75 78  0     1  0  0  0  0  0999 V2000
    7.9506   -3.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -3.3831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -0.3308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -1.3308    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -1.8308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -1.3308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750   -0.0261    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0628    0.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -1.8376    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -1.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -0.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -0.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -2.8723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1857    0.9244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    0.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -2.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -1.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -0.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -3.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -1.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    1.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -2.8865    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5179    1.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    2.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    2.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    3.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7425    3.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0962    3.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -2.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -2.2501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -0.9058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    0.0701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    0.6441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    0.6441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -2.2024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -1.9448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    0.2518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -0.4385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -1.2455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.4161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6116   -2.5551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783    1.5138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    0.6692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.2892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    0.6692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -0.8069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -0.7915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -4.0201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -0.8425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993   -0.2177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -3.9019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -1.2162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -1.9029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848    0.5110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    1.0433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -3.5065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    2.0828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    2.1302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    1.2547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9578   -3.9822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    2.7008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    2.1685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4739    1.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0672    2.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1781    2.7765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5577    4.3963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6821    4.4437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6347    3.5682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8704    2.8375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3492    3.5720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6147    4.0508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  1  0  0  0
  1 63  1  0  0  0  0
 23  2  1  1  0  0  0
  2 66  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 30  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 31  1  1  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 32  1  6  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 33  1  0  0  0  0
  8 11  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  1  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 18  1  0  0  0  0
 13 42  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  6  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 23  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 23  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 25  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 23 59  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 26  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 26 27  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 69  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
 28 75  1  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71748933

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
624

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAFAIAAQAAUAAEwAAIEAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,7R,8S,9S,10R,13R,14S)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,7R,8S,9S,10R,13R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

> <PUBCHEM_IUPAC_NAME>
(3S,7R,8S,9S,10R,13R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,7R,8S,9S,10R,13R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,7R,8S,9S,10R,13R,14S)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-25,28-29H,6-15H2,1-5H3/t18-,20+,21?,22+,23+,24+,25+,26+,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OYXZMSRRJOYLLO-LIKRZGAKSA-N

> <PUBCHEM_XLOGP3_AA>
7.4

> <PUBCHEM_EXACT_MASS>
402.35

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O2

> <PUBCHEM_MOLECULAR_WEIGHT>
402.663

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)C1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
402.35

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  1  5
14  24  6
23  2  5
3  15  5
4  30  6
5  31  5
6  32  6
7  12  3
9  19  5

$$$$
71748931
  -OEChem-03091715332D

 75 78  0     1  0  0  0  0  0999 V2000
    7.9506   -3.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -3.3831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -0.3308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -1.3308    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -1.8308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -1.3308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750   -0.0261    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0628    0.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -1.8376    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -1.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0564    1.2547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4543    2.7008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    2.1685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4739    1.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0672    2.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5577    4.3963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 23  2  1  1  0  0  0
  2 66  1  0  0  0  0
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  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
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  5 13  1  0  0  0  0
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 27 28  1  0  0  0  0
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 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71748931

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
624

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAFAIAAQAAUAAEwAAIEAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,7S,8S,9S,10R,13R,14S)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,7S,8S,9S,10R,13R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

> <PUBCHEM_IUPAC_NAME>
(3S,7S,8S,9S,10R,13R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,7S,8S,9S,10R,13R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,7S,8S,9S,10R,13R,14S)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-25,28-29H,6-15H2,1-5H3/t18-,20+,21?,22+,23+,24-,25+,26+,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OYXZMSRRJOYLLO-OCFRJRHVSA-N

> <PUBCHEM_XLOGP3_AA>
7.4

> <PUBCHEM_EXACT_MASS>
402.35

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O2

> <PUBCHEM_MOLECULAR_WEIGHT>
402.663

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)C1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
402.35

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  1  6
14  24  6
23  2  5
3  15  5
4  30  6
5  31  5
6  32  6
7  12  3
9  19  5

$$$$
53477892
  -OEChem-03091715332D

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   14.8381   -4.0230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3294   -0.8358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6009   -3.9078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3992   -3.9048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8624   -1.2191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4553   -1.9058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8396    0.5081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4329    1.0404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0574   -3.5094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6342    2.0799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7587    2.1273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7113    1.2518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1092    2.6980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5159    2.1656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1288    1.6648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7221    2.1972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 14 24  1  6  0  0  0
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 25 26  1  0  0  0  0
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 32 98  1  0  0  0  0
 33 34  1  0  0  0  0
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 33100  1  0  0  0  0
 34 35  1  0  0  0  0
 34101  1  0  0  0  0
 34102  1  0  0  0  0
 35 36  1  0  0  0  0
 35103  1  0  0  0  0
 35104  1  0  0  0  0
 36 37  1  0  0  0  0
 36105  1  0  0  0  0
 36106  1  0  0  0  0
 37 38  2  0  0  0  0
 37107  1  0  0  0  0
 38 39  1  0  0  0  0
 38108  1  0  0  0  0
 39 40  1  0  0  0  0
 39109  1  0  0  0  0
 39110  1  0  0  0  0
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 40111  1  0  0  0  0
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 41112  1  0  0  0  0
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 42113  1  0  0  0  0
 42114  1  0  0  0  0
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 44116  1  0  0  0  0
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 45117  1  0  0  0  0
 45118  1  0  0  0  0
 46 47  1  0  0  0  0
 46119  1  0  0  0  0
 46120  1  0  0  0  0
 47 48  1  0  0  0  0
 47121  1  0  0  0  0
 47122  1  0  0  0  0
 48 49  1  0  0  0  0
 48123  1  0  0  0  0
 48124  1  0  0  0  0
 49125  1  0  0  0  0
 49126  1  0  0  0  0
 49127  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53477892

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1090

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
22

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiDSCAAAAAAgAAAICAEAAAgAABIAAQACAAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,10R,13R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate

> <PUBCHEM_IUPAC_CAS_NAME>
(8Z,11Z,14Z)-eicosa-8,11,14-trienoic acid [(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8Z,11Z,14Z)-eicosa-8,11,14-trienoic acid [(3S,10R,13R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C47H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-45(48)49-40-32-34-46(5)39(36-40)28-29-41-43-31-30-42(38(4)26-24-25-37(2)3)47(43,6)35-33-44(41)46/h11-12,14-15,17-18,28,37-38,40-44H,7-10,13,16,19-27,29-36H2,1-6H3/b12-11-,15-14-,18-17-/t38-,40+,41?,42?,43?,44?,46+,47-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MLPRJPSMAFZPLA-PJSAOELNSA-N

> <PUBCHEM_XLOGP3_AA>
16.3

> <PUBCHEM_EXACT_MASS>
674.6

> <PUBCHEM_MOLECULAR_FORMULA>
C47H78O2

> <PUBCHEM_MOLECULAR_WEIGHT>
675.139

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC=CCC=CCC=CCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@H]1CC[C@@]2(C3CC[C@]4(C(C3CC=C2C1)CCC4[C@H](C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
674.6

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
49

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  5
14  24  6
3  15  5
4  50  3
5  51  3
6  52  3
7  53  3
9  19  5

$$$$
53477890
  -OEChem-03091715332D

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   17.8227    1.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1333    2.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0409   -3.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1118    2.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1730   -4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3089   -3.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4410   -4.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7205   -0.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5884   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4602    0.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3243    0.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3320    2.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3359    3.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4718    3.9966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6038    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7398    4.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718    3.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    2.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3881   -2.8096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1715   -2.8836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3022   -1.5393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0840   -0.5277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8306    0.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0336    0.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9933   -2.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7817   -2.5783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3540   -0.3817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9555   -1.0720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2888   -1.8791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2888   -1.0496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6662   -4.0862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0573   -3.3903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9483    0.1631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9181    0.0357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2981    0.6557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6781    0.0357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1374   -1.4404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3393   -1.4250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5525   -4.6536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2837   -1.4760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6685   -0.8512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0438   -1.4664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3153   -4.5385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1136   -4.5354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5768   -1.8498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1697   -2.5364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5541   -0.1225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    0.4098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7718   -4.1400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3486    1.4493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4731    1.4967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4257    0.6212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8236    2.0673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2303    1.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8432    1.0342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4365    1.5665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5267    2.4766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9270    3.7628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0514    3.8102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0040    2.9346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2397    2.2040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7185    2.9385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9840    3.4173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7726   -4.4834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5697   -4.4865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4386   -4.6233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0387   -3.8079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1909   -2.6100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950   -1.9182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1785   -2.3046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7982   -1.0834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1994   -0.3947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0565    0.8121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4626    1.6166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9240    0.0199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7210    0.0168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7280    0.6779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7342    2.2979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7219    2.6033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1177    1.9115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2035    3.0266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0005    3.0235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7421    4.6233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3361    3.8187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0778    1.9232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4789    2.6120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921    2.5481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    1.7021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    1.4719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 23  1  1  1  0  0  0
  1 28  1  0  0  0  0
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 10 12  1  0  0  0  0
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 13 18  1  0  0  0  0
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 13 65  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  6  0  0  0
 14 66  1  0  0  0  0
 15 67  1  0  0  0  0
 15 68  1  0  0  0  0
 15 69  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 70  1  0  0  0  0
 17 71  1  0  0  0  0
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 20 23  1  0  0  0  0
 20 76  1  0  0  0  0
 20 77  1  0  0  0  0
 21 23  1  0  0  0  0
 21 78  1  0  0  0  0
 21 79  1  0  0  0  0
 22 25  1  0  0  0  0
 22 80  1  0  0  0  0
 22 81  1  0  0  0  0
 23 82  1  0  0  0  0
 24 83  1  0  0  0  0
 24 84  1  0  0  0  0
 24 85  1  0  0  0  0
 25 26  1  0  0  0  0
 25 86  1  0  0  0  0
 25 87  1  0  0  0  0
 26 27  1  0  0  0  0
 26 88  1  0  0  0  0
 26 89  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
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 28 31  1  0  0  0  0
 29 94  1  0  0  0  0
 29 95  1  0  0  0  0
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 31 32  1  0  0  0  0
 31 97  1  0  0  0  0
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 32 33  1  0  0  0  0
 32 99  1  0  0  0  0
 32100  1  0  0  0  0
 33 34  2  0  0  0  0
 33101  1  0  0  0  0
 34 35  1  0  0  0  0
 34102  1  0  0  0  0
 35 36  1  0  0  0  0
 35103  1  0  0  0  0
 35104  1  0  0  0  0
 36 37  2  0  0  0  0
 36105  1  0  0  0  0
 37 38  1  0  0  0  0
 37106  1  0  0  0  0
 38 39  1  0  0  0  0
 38107  1  0  0  0  0
 38108  1  0  0  0  0
 39 40  2  0  0  0  0
 39109  1  0  0  0  0
 40 41  1  0  0  0  0
 40110  1  0  0  0  0
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 41111  1  0  0  0  0
 41112  1  0  0  0  0
 42 43  2  0  0  0  0
 42113  1  0  0  0  0
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 43114  1  0  0  0  0
 44 45  1  0  0  0  0
 44115  1  0  0  0  0
 44116  1  0  0  0  0
 45 46  2  0  0  0  0
 45117  1  0  0  0  0
 46 47  1  0  0  0  0
 46118  1  0  0  0  0
 47 48  1  0  0  0  0
 47119  1  0  0  0  0
 47120  1  0  0  0  0
 48 49  2  0  0  0  0
 48121  1  0  0  0  0
 49 50  1  0  0  0  0
 49122  1  0  0  0  0
 50 51  1  0  0  0  0
 50123  1  0  0  0  0
 50124  1  0  0  0  0
 51125  1  0  0  0  0
 51126  1  0  0  0  0
 51127  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53477890

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1260

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
21

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiDSCAAAAAAgAAAICAEAAAgAABIAAQACAAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,10R,13R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

> <PUBCHEM_IUPAC_CAS_NAME>
(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid [(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid [(3S,10R,13R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C49H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-47(50)51-42-34-36-48(5)41(38-42)30-31-43-45-33-32-44(40(4)28-26-27-39(2)3)49(45,6)37-35-46(43)48/h8-9,11-12,14-15,17-18,20-21,23-24,30,39-40,42-46H,7,10,13,16,19,22,25-29,31-38H2,1-6H3/b9-8-,12-11-,15-14-,18-17-,21-20-,24-23-/t40-,42+,43?,44?,45?,46?,48+,49-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VOEVEGPMRIYYKC-IWVSHIRDSA-N

> <PUBCHEM_XLOGP3_AA>
15.5

> <PUBCHEM_EXACT_MASS>
696.585

> <PUBCHEM_MOLECULAR_FORMULA>
C49H76O2

> <PUBCHEM_MOLECULAR_WEIGHT>
697.145

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H]1CC[C@@]2(C3CC[C@]4(C(C3CC=C2C1)CCC4[C@H](C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
696.585

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
51

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
6

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  5
14  24  6
3  15  5
4  52  3
5  53  3
6  54  3
7  55  3
9  19  5

$$$$
53477889
  -OEChem-03091715332D

123126  0     1  0  0  0  0  0999 V2000
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    7.7497    0.3756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0030    1.9246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0030    0.9246    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.1370    0.4246    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.2709    0.9246    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.9492    2.2294    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.1370    2.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3609    0.4178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9492    0.6199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2709    1.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5328    1.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1530   -0.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2599    3.1799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0030    2.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3529   -0.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4341    0.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2550   -1.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3686    1.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4175   -1.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4862    0.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2384    3.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4778   -0.6310    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5920    3.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5490    4.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5275    4.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8382    5.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7458   -0.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8779   -1.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8167    5.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1704    6.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0138   -0.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1458   -1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2817   -0.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4138   -1.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4099   -2.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5420   -2.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -3.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -4.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3984   -5.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2625   -5.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1304   -5.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9945   -5.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8624   -5.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8663   -4.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7342   -3.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5983   -4.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5945   -5.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -5.6310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0929    0.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8763    0.0053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0071    1.3496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7889    2.3612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5355    2.8996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7384    2.8996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6982    0.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4866    0.3107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0589    2.5072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6603    1.8170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9937    1.0099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9937    1.8394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3710   -1.1973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7622   -0.5014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6532    3.0520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6230    2.9246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0030    3.5446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3830    2.9246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8423    1.4485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0442    1.4639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2574   -1.7646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9886    1.4130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3734    2.0377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7487    1.4225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0202   -1.6495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8184   -1.6464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2817    1.0392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8746    0.3525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2589    2.7664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8522    3.2987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4766   -1.2510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0535    4.3382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1780    4.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1306    3.5101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5285    4.9563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9352    4.4240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5481    3.9232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1414    4.4555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2315    5.3655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4775   -1.5944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   -1.5975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6318    6.6517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7563    6.6991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7089    5.8236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9446    5.0929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0124   -4.2177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6165   -3.5259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7366   -3.0044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1365   -3.8198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9843   -5.0177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3802   -5.7095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1465   -6.1668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9943   -5.9431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7706   -5.0953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 23  1  1  1  0  0  0
  1 28  1  0  0  0  0
  2 28  2  0  0  0  0
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  3  7  1  0  0  0  0
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  4  5  1  0  0  0  0
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 10 12  1  0  0  0  0
 10 56  1  0  0  0  0
 10 57  1  0  0  0  0
 11 58  1  0  0  0  0
 11 59  1  0  0  0  0
 12 60  1  0  0  0  0
 12 61  1  0  0  0  0
 13 18  1  0  0  0  0
 13 62  1  0  0  0  0
 13 63  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  6  0  0  0
 14 64  1  0  0  0  0
 15 65  1  0  0  0  0
 15 66  1  0  0  0  0
 15 67  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 68  1  0  0  0  0
 17 69  1  0  0  0  0
 18 70  1  0  0  0  0
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 20 23  1  0  0  0  0
 20 74  1  0  0  0  0
 20 75  1  0  0  0  0
 21 23  1  0  0  0  0
 21 76  1  0  0  0  0
 21 77  1  0  0  0  0
 22 25  1  0  0  0  0
 22 78  1  0  0  0  0
 22 79  1  0  0  0  0
 23 80  1  0  0  0  0
 24 81  1  0  0  0  0
 24 82  1  0  0  0  0
 24 83  1  0  0  0  0
 25 26  1  0  0  0  0
 25 84  1  0  0  0  0
 25 85  1  0  0  0  0
 26 27  1  0  0  0  0
 26 86  1  0  0  0  0
 26 87  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 88  1  0  0  0  0
 28 29  1  0  0  0  0
 29 32  1  0  0  0  0
 29 89  1  0  0  0  0
 29 90  1  0  0  0  0
 30 94  1  0  0  0  0
 30 95  1  0  0  0  0
 30 96  1  0  0  0  0
 31 91  1  0  0  0  0
 31 92  1  0  0  0  0
 31 93  1  0  0  0  0
 32 33  1  0  0  0  0
 32 97  1  0  0  0  0
 32 98  1  0  0  0  0
 33 34  1  0  0  0  0
 33 99  1  0  0  0  0
 33100  1  0  0  0  0
 34 35  2  0  0  0  0
 34101  1  0  0  0  0
 35 36  1  0  0  0  0
 35102  1  0  0  0  0
 36 37  1  0  0  0  0
 36103  1  0  0  0  0
 36104  1  0  0  0  0
 37 38  2  0  0  0  0
 37105  1  0  0  0  0
 38 39  1  0  0  0  0
 38106  1  0  0  0  0
 39 40  1  0  0  0  0
 39107  1  0  0  0  0
 39108  1  0  0  0  0
 40 41  2  0  0  0  0
 40109  1  0  0  0  0
 41 42  1  0  0  0  0
 41110  1  0  0  0  0
 42 43  1  0  0  0  0
 42111  1  0  0  0  0
 42112  1  0  0  0  0
 43 44  2  0  0  0  0
 43113  1  0  0  0  0
 44 45  1  0  0  0  0
 44114  1  0  0  0  0
 45 46  1  0  0  0  0
 45115  1  0  0  0  0
 45116  1  0  0  0  0
 46 47  2  0  0  0  0
 46117  1  0  0  0  0
 47 48  1  0  0  0  0
 47118  1  0  0  0  0
 48 49  1  0  0  0  0
 48119  1  0  0  0  0
 48120  1  0  0  0  0
 49121  1  0  0  0  0
 49122  1  0  0  0  0
 49123  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53477889

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1180

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
20

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiDSCAAAAAAgAAAICAEAAAgAABIAAQACAAAEwAAIAAOIwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,10R,13R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

> <PUBCHEM_IUPAC_CAS_NAME>
(5Z,8Z,11Z,14Z,17Z)-eicosa-5,8,11,14,17-pentaenoic acid [(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5Z,8Z,11Z,14Z,17Z)-eicosa-5,8,11,14,17-pentaenoic acid [(3S,10R,13R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C47H74O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-45(48)49-40-32-34-46(5)39(36-40)28-29-41-43-31-30-42(38(4)26-24-25-37(2)3)47(43,6)35-33-44(41)46/h8-9,11-12,14-15,17-18,20-21,28,37-38,40-44H,7,10,13,16,19,22-27,29-36H2,1-6H3/b9-8-,12-11-,15-14-,18-17-,21-20-/t38-,40+,41?,42?,43?,44?,46+,47-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XZFUGMCJZFRBKF-JIKDAPOUSA-N

> <PUBCHEM_XLOGP3_AA>
14.9

> <PUBCHEM_EXACT_MASS>
670.569

> <PUBCHEM_MOLECULAR_FORMULA>
C47H74O2

> <PUBCHEM_MOLECULAR_WEIGHT>
671.107

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H]1CC[C@@]2(C3CC[C@]4(C(C3CC=C2C1)CCC4[C@H](C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
670.569

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
49

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
5

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  5
14  24  6
3  15  5
4  50  3
5  51  3
6  52  3
7  53  3
9  19  5

$$$$
46781743
  -OEChem-03091715332D

 75 78  0     1  0  0  0  0  0999 V2000
    4.3472   -4.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -3.0037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.0486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -0.9514    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0628   -1.4514    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -0.9514    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.8750    0.3533    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0628    0.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -1.4582    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -1.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968    0.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -0.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -2.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    1.3038    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.9288    1.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -2.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -0.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1642    1.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4749    2.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    2.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6745   -0.4535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8004   -1.5235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848    0.8904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    1.4227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -3.1271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    2.4622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    2.5096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    1.6341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    3.0802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    2.5479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8114   -4.3616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4739    2.0471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0672    2.5795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1781    3.1559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8704    3.2169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5577    4.7757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6821    4.8231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6147    4.4302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 20  1  1  1  0  0  0
  1 65  1  0  0  0  0
 23  2  1  1  0  0  0
  2 66  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 30  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 31  1  1  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 32  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 33  1  0  0  0  0
  8 11  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  1  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 18  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 23  1  0  0  0  0
 20 54  1  0  0  0  0
 21 23  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 25  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 23 59  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 26  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 26 27  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 74  1  0  0  0  0
 28 75  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46781743

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
624

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgBFAIAAQAAUAAEwAAJEAOAwPAPgAAAAAAAAADAAAYAACCAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,4R,8S,10R,13R)-17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,4R,8S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol

> <PUBCHEM_IUPAC_NAME>
(3S,4R,8S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,4R,8S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,4R,8S,10R,13R)-17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(29)24(28)14-16-27(23,5)22(19)13-15-26(20,21)4/h10,17-22,24-25,28-29H,6-9,11-16H2,1-5H3/t18?,19-,20?,21?,22?,24-,25+,26+,27+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CZDKQKOAHAICSF-LSNATIDHSA-N

> <PUBCHEM_XLOGP3_AA>
7.4

> <PUBCHEM_EXACT_MASS>
402.35

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O2

> <PUBCHEM_MOLECULAR_WEIGHT>
402.663

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4O)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCCC(C)C1CCC2[C@@]1(CCC3[C@H]2CC=C4[C@@]3(CC[C@@H]([C@@H]4O)O)C)C

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
402.35

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
20  1  5
14  24  3
23  2  5
3  15  5
4  10  3
5  31  5
6  11  3
7  12  3
9  19  5

$$$$
12955779
  -OEChem-03091715332D

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    9.8611    2.5479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8114   -4.3616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4739    2.0471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0672    2.5795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1781    3.1559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5577    4.7757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8704    3.2169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6821    4.8231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6347    3.9476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3492    3.9514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6147    4.4302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 20  1  1  6  0  0  0
  1 65  1  0  0  0  0
 23  2  1  1  0  0  0
  2 66  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 30  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 31  1  1  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 32  1  6  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 33  1  6  0  0  0
  8 11  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  1  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 18  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  6  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 23  1  0  0  0  0
 20 54  1  0  0  0  0
 21 23  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 25  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 23 59  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 26  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 26 27  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 69  1  0  0  0  0
 28 71  1  0  0  0  0
 28 74  1  0  0  0  0
 28 75  1  0  0  0  0
 29 70  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12955779

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
624

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgBFAIAAQAAUAAEwAAJEAOAwPAPgAAAAAAAAADAAAYAACCAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,4S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,4S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol

> <PUBCHEM_IUPAC_NAME>
(3S,4S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,4S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,4S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(29)24(28)14-16-27(23,5)22(19)13-15-26(20,21)4/h10,17-22,24-25,28-29H,6-9,11-16H2,1-5H3/t18-,19+,20-,21+,22+,24+,25+,26-,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CZDKQKOAHAICSF-GFYXKKFXSA-N

> <PUBCHEM_XLOGP3_AA>
7.4

> <PUBCHEM_EXACT_MASS>
402.35

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O2

> <PUBCHEM_MOLECULAR_WEIGHT>
402.663

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4O)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H]([C@H]4O)O)C)C

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
402.35

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
20  1  6
14  24  6
23  2  5
3  15  5
4  30  6
5  31  5
6  32  6
7  33  6
9  19  5

$$$$
3247052
  -OEChem-03091715332D

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    4.3472   -4.4870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -3.4411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -0.3888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -1.3888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -1.8888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -1.3888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750   -0.0841    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628    0.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -1.8956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -1.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -0.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -2.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    0.8664    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    0.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -2.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -1.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -0.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -3.4870    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4120   -1.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    1.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -2.9445    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5179    1.6107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    2.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    2.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    3.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7309    4.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7146    2.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -2.2340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -2.3081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -0.9638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7148    0.0478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    0.5861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    0.5861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -2.2604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -2.0028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    0.1938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -0.4965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -1.3035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.4741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -3.5107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -2.8148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783    1.4558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    0.6112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.2312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    0.6112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -0.8649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -0.8495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -4.0781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -0.9005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993   -0.2757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -0.8909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8070   -3.7980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -1.2742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -1.9609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848    0.4530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    0.9853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8686   -2.6314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    2.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    2.0722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    1.1967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    2.6428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    2.1105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8114   -4.7990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4739    1.6098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0672    2.1421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1747    3.3725    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   11.7103    4.7990    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   12.3505    4.1999    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   11.1112    4.1588    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   13.3039    2.6766    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   12.5219    2.2799    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   13.0971    3.3572    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
 20  1  1  1  0  0  0
  1 65  1  0  0  0  0
 23  2  1  1  0  0  0
  2 66  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 30  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 31  1  1  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 32  1  6  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 33  1  6  0  0  0
  8 11  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  1  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 18  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  6  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 23  1  0  0  0  0
 20 54  1  0  0  0  0
 21 23  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 25  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 23 59  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 26  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 26 27  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
M  ISO  7  69   2  70   2  71   2  72   2  73   2  74   2  75   2
M  END
> <PUBCHEM_COMPOUND_CID>
3247052

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
624

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgBFAIAAQAAUAAEwAAJEAOAwPAPgAAAAAAAAADAAAYAACCAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,4R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(1R)-5,6,6,6-tetradeuterio-1-methyl-5-(trideuteriomethyl)hexyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,4R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6,7,7,7-tetradeuterio-6-(trideuteriomethyl)heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol

> <PUBCHEM_IUPAC_NAME>
(3S,4R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6,7,7,7-tetradeuterio-6-(trideuteriomethyl)heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,4R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6,7,7,7-tetradeuterio-6-(trideuteriomethyl)heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,4R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(1R)-5,6,6,6-tetradeuterio-1-methyl-5-(trideuteriomethyl)hexyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(29)24(28)14-16-27(23,5)22(19)13-15-26(20,21)4/h10,17-22,24-25,28-29H,6-9,11-16H2,1-5H3/t18-,19+,20-,21+,22+,24+,25-,26-,27-/m1/s1/i1D3,2D3,17D

> <PUBCHEM_IUPAC_INCHIKEY>
CZDKQKOAHAICSF-BZNWTYAPSA-N

> <PUBCHEM_XLOGP3_AA>
7.4

> <PUBCHEM_EXACT_MASS>
409.394

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O2

> <PUBCHEM_MOLECULAR_WEIGHT>
409.706

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4O)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
[2H]C([2H])([2H])C([2H])(CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H]([C@@H]4O)O)C)C)C([2H])([2H])[2H]

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
409.394

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
7

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
20  1  5
14  24  6
23  2  5
3  15  5
4  30  6
5  31  5
6  32  6
7  33  6
9  19  5

$$$$
69040263
  -OEChem-03091715332D

 92 95  0     1  0  0  0  0  0999 V2000
    8.0602   -3.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3282   -3.6531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000   -2.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4533   -0.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4533   -1.6074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5873   -2.1074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7212   -1.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3995   -0.3027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5873   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8112   -2.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3995   -1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7212   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9831   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6033   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7102    0.6478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4533    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8032   -3.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8844   -1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7053   -3.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8189   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8678   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9365   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6887    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.1631    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.0423    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9993    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9778    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2885    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1961   -3.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2670    3.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6207    3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -3.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -3.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5432   -2.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3266   -2.5267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4574   -1.1824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2392   -0.1708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9858    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1887    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1485   -2.4791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9369   -2.2214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5092   -0.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1107   -0.7151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4440   -1.5222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4440   -0.6927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8214   -3.7293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2125   -3.0334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9028    1.2371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0733    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4533    1.0126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8333    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2926   -1.0835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4945   -1.0682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7077   -4.2967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4389   -1.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8237   -0.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1990   -1.1095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4705   -4.1816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2687   -4.1785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7320   -1.4929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3249   -2.1795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7092    0.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3025    0.7667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9270   -3.7831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5038    1.8062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6283    1.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5809    0.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9788    2.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3855    1.8919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9984    1.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5917    1.9234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6818    2.8334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0821    4.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2066    4.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1592    3.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3949    2.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8737    3.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1392    3.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8644   -2.6763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0674   -2.6733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1958   -4.1198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9928   -4.1229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1324   -2.6697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3353   -2.6666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4637   -4.1131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2608   -4.1162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -2.6007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.8243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -3.6721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 29  1  0  0  0  0
  2 29  1  0  0  0  0
  2 32  1  0  0  0  0
  3 29  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  1  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 37  1  6  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 38  1  1  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 39  1  6  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 40  1  6  0  0  0
  9 12  1  0  0  0  0
  9 41  1  0  0  0  0
  9 42  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 20  1  1  0  0  0
 11 13  1  0  0  0  0
 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
 12 45  1  0  0  0  0
 12 46  1  0  0  0  0
 13 47  1  0  0  0  0
 13 48  1  0  0  0  0
 14 19  1  0  0  0  0
 14 49  1  0  0  0  0
 14 50  1  0  0  0  0
 15 23  1  0  0  0  0
 15 25  1  6  0  0  0
 15 51  1  0  0  0  0
 16 52  1  0  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 17 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 21 24  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
 22 24  1  0  0  0  0
 22 63  1  0  0  0  0
 22 64  1  0  0  0  0
 23 26  1  0  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 24 67  1  0  0  0  0
 25 68  1  0  0  0  0
 25 69  1  0  0  0  0
 25 70  1  0  0  0  0
 26 27  1  0  0  0  0
 26 71  1  0  0  0  0
 26 72  1  0  0  0  0
 27 28  1  0  0  0  0
 27 73  1  0  0  0  0
 27 74  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 75  1  0  0  0  0
 30 79  1  0  0  0  0
 30 80  1  0  0  0  0
 30 81  1  0  0  0  0
 31 76  1  0  0  0  0
 31 77  1  0  0  0  0
 31 78  1  0  0  0  0
 32 33  1  0  0  0  0
 32 82  1  0  0  0  0
 32 83  1  0  0  0  0
 33 34  1  0  0  0  0
 33 84  1  0  0  0  0
 33 85  1  0  0  0  0
 34 35  1  0  0  0  0
 34 86  1  0  0  0  0
 34 87  1  0  0  0  0
 35 36  1  0  0  0  0
 35 88  1  0  0  0  0
 35 89  1  0  0  0  0
 36 90  1  0  0  0  0
 36 91  1  0  0  0  0
 36 92  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69040263

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
771

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiBCCAAAAAAgAAAACAAAAAgQAAIAAQAgAAAEwAAMAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] pentyl carbonate

> <PUBCHEM_IUPAC_CAS_NAME>
carbonic acid [(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] pentyl ester

> <PUBCHEM_IUPAC_NAME>
[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] pentyl carbonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] pentyl carbonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
carbonic acid amyl [(8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C33H56O3/c1-7-8-9-21-35-31(34)36-26-17-19-32(5)25(22-26)13-14-27-29-16-15-28(24(4)12-10-11-23(2)3)33(29,6)20-18-30(27)32/h13,23-24,26-30H,7-12,14-22H2,1-6H3/t24-,26?,27+,28-,29+,30+,32+,33-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
AXZGKUVSDXMPGA-WTMXSKCQSA-N

> <PUBCHEM_XLOGP3_AA>
11.3

> <PUBCHEM_EXACT_MASS>
500.423

> <PUBCHEM_MOLECULAR_FORMULA>
C33H56O3

> <PUBCHEM_MOLECULAR_WEIGHT>
500.808

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCOC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCOC(=O)OC1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
35.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
500.423

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
24  1  3
10  20  5
15  25  6
4  16  5
5  37  6
6  38  5
7  39  6
8  40  6

$$$$
57370056
  -OEChem-03091715332D

106111  0     1  0  0  0  0  0999 V2000
   12.3961   -2.4510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5358   -0.9477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4101   -0.8415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602   -4.9143    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3359   -1.9277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3984   -0.9484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0014   -1.7478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -3.9143    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   17.7892    0.6013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.7892   -0.3987    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9231   -0.8987    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0571   -0.3987    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.7354    0.9060    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9231    1.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1471   -0.9056    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.7354   -0.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0571    0.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3190    0.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9392   -1.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0460    1.8565    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.7892    1.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1391   -1.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2203   -0.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0412   -2.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1548    0.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2037   -2.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2724   -0.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0246    2.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2640   -1.9544    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.3782    2.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3352    3.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3137    3.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6244    4.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5320   -1.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6640   -2.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6029    4.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9565    4.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000   -1.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9320   -2.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0679   -1.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000   -2.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4679   -2.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6038   -1.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359   -2.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -3.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8791   -1.2439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6625   -1.3180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7932    0.0263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5751    1.0379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3217    1.5762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5246    1.5762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4844   -1.2704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2728   -1.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8451    1.1839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4465    0.4936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7799   -0.3134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7799    0.5160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1572   -2.5206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5483   -1.8247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2387    2.4459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4092    1.6013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7892    2.2213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1692    1.6013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6285    0.1252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8304    0.1406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0436   -3.0880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7748    0.0896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1596    0.7144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5348    0.0992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8064   -2.9729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6046   -2.9698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0678   -0.2841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6607   -0.9708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0451    1.4431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6384    1.9754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2628   -2.5744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8397    3.0149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9641    3.0623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9167    2.1868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3147    3.6329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7214    3.1006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3343    2.5998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9275    3.1321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0384    3.7085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2637   -2.9178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0607   -2.9208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7307    3.7696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2096    4.5041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4750    4.9829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4180    5.3284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5425    5.3758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4951    4.5002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2003   -1.4676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4033   -1.4646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5317   -2.9111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3287   -2.9142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4683   -1.4610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6712   -1.4579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7996   -2.9044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5967   -2.9075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3383   -1.3077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9998   -3.7364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5937   -4.5410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 30  1  1  1  0  0  0
  1 35  1  0  0  0  0
  2 35  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  9  2  0  0  0  0
  6 42  1  0  0  0  0
  6 43  1  0  0  0  0
  6104  1  0  0  0  0
  7 44  2  0  0  0  0
  8 46  2  0  0  0  0
  9 48  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 22  1  1  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 11 49  1  6  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 12 50  1  1  0  0  0
 13 16  1  0  0  0  0
 13 18  1  0  0  0  0
 13 51  1  6  0  0  0
 14 19  1  0  0  0  0
 14 21  1  0  0  0  0
 14 52  1  6  0  0  0
 15 18  1  0  0  0  0
 15 53  1  0  0  0  0
 15 54  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 26  1  1  0  0  0
 17 19  1  0  0  0  0
 17 55  1  0  0  0  0
 17 56  1  0  0  0  0
 18 57  1  0  0  0  0
 18 58  1  0  0  0  0
 19 59  1  0  0  0  0
 19 60  1  0  0  0  0
 20 25  1  0  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 21 29  1  0  0  0  0
 21 31  1  6  0  0  0
 21 63  1  0  0  0  0
 22 64  1  0  0  0  0
 22 65  1  0  0  0  0
 22 66  1  0  0  0  0
 23 25  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 67  1  0  0  0  0
 24 68  1  0  0  0  0
 25 69  1  0  0  0  0
 26 70  1  0  0  0  0
 26 71  1  0  0  0  0
 26 72  1  0  0  0  0
 27 30  1  0  0  0  0
 27 73  1  0  0  0  0
 27 74  1  0  0  0  0
 28 30  1  0  0  0  0
 28 75  1  0  0  0  0
 28 76  1  0  0  0  0
 29 32  1  0  0  0  0
 29 77  1  0  0  0  0
 29 78  1  0  0  0  0
 30 79  1  0  0  0  0
 31 80  1  0  0  0  0
 31 81  1  0  0  0  0
 31 82  1  0  0  0  0
 32 33  1  0  0  0  0
 32 83  1  0  0  0  0
 32 84  1  0  0  0  0
 33 34  1  0  0  0  0
 33 85  1  0  0  0  0
 33 86  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 34 87  1  0  0  0  0
 35 36  1  0  0  0  0
 36 39  1  0  0  0  0
 36 88  1  0  0  0  0
 36 89  1  0  0  0  0
 37 90  1  0  0  0  0
 37 91  1  0  0  0  0
 37 92  1  0  0  0  0
 38 93  1  0  0  0  0
 38 94  1  0  0  0  0
 38 95  1  0  0  0  0
 39 40  1  0  0  0  0
 39 96  1  0  0  0  0
 39 97  1  0  0  0  0
 40 41  1  0  0  0  0
 40 98  1  0  0  0  0
 40 99  1  0  0  0  0
 41 42  1  0  0  0  0
 41100  1  0  0  0  0
 41101  1  0  0  0  0
 42102  1  0  0  0  0
 42103  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 44 46  1  0  0  0  0
 45 47  1  0  0  0  0
 45105  1  0  0  0  0
 46 48  1  0  0  0  0
 47 48  2  0  0  0  0
 47106  1  0  0  0  0
M  CHG  2   4  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
57370056

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1160

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/uAAAAAAAAAAAAAAAAAAAAeIAAAAwYMEAAAAAAHiB8AAAHgAUAAAADxzhlgYyyLLQRACpAyTySwCCAAQhEgAomKEodJoIYLLA0dGWJAhk0IDIyAeYyPAPgACAAAQAACDAAQQACCAAQQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoate

> <PUBCHEM_IUPAC_CAS_NAME>
6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-[(7-nitrobenzofurazan-4-yl)amino]hexanoic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C39H58N4O5/c1-25(2)10-9-11-26(3)30-15-16-31-29-14-13-27-24-28(19-21-38(27,4)32(29)20-22-39(30,31)5)47-35(44)12-7-6-8-23-40-33-17-18-34(43(45)46)37-36(33)41-48-42-37/h13,17-18,25-26,28-32,40H,6-12,14-16,19-24H2,1-5H3/t26-,28+,29+,30-,31+,32+,38+,39-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YZAQIPGLFHPDPI-FIWRCADXSA-N

> <PUBCHEM_XLOGP3_AA>
10.9

> <PUBCHEM_EXACT_MASS>
662.441

> <PUBCHEM_MOLECULAR_FORMULA>
C39H58N4O5

> <PUBCHEM_MOLECULAR_WEIGHT>
662.916

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CCCCCNC5=CC=C(C6=NON=C56)[N+](=O)[O-])C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)CCCCCNC5=CC=C(C6=NON=C56)[N+](=O)[O-])C)C

> <PUBCHEM_CACTVS_TPSA>
123

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
662.441

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
48

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
30  1  5
10  22  5
11  49  6
12  50  5
13  51  6
14  52  6
16  26  5
21  31  6
3  7  8
3  8  8
43  44  8
43  45  8
44  46  8
45  47  8
46  48  8
47  48  8
7  44  8
8  46  8

$$$$
53394133
  -OEChem-03091715332D

106111  0     1  0  0  0  0  0999 V2000
   12.3961   -2.4510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5358   -0.9477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4101   -0.8415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602   -4.9143    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3359   -1.9277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3984   -0.9484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0014   -1.7478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -3.9143    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   17.7892    0.6013    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   17.7892   -0.3987    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.9231   -0.8987    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.0571   -0.3987    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   18.7354    0.9060    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.9231    1.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1471   -0.9056    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   18.7354   -0.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0571    0.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3190    0.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9392   -1.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0460    1.8565    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   17.7892    1.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1391   -1.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2203   -0.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0412   -2.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1548    0.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2037   -2.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2724   -0.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0246    2.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2640   -1.9544    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   18.3782    2.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3352    3.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3137    3.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6244    4.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5320   -1.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6640   -2.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6029    4.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9565    4.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000   -1.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9320   -2.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0679   -1.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000   -2.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4679   -2.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6038   -1.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359   -2.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -3.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8548   -1.0152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4625   -1.2046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5941   -0.0887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3479    1.0022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3217    1.5762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5246    1.5762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4844   -1.2704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2728   -1.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8451    1.1839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4465    0.4936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7799   -0.3134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7799    0.5160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1572   -2.5206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5483   -1.8247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2387    2.4459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4092    1.6013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7892    2.2213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1692    1.6013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6285    0.1252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8304    0.1406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0436   -3.0880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7748    0.0896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1596    0.7144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5348    0.0992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8064   -2.9729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6046   -2.9698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0678   -0.2841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6607   -0.9708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0451    1.4431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6384    1.9754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2628   -2.5744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8397    3.0149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9641    3.0623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9167    2.1868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3147    3.6329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7214    3.1006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3343    2.5998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9275    3.1321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0384    3.7085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2637   -2.9178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0607   -2.9208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7307    3.7696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2096    4.5041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4750    4.9829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4180    5.3284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5425    5.3758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4951    4.5002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2003   -1.4676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4033   -1.4646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5317   -2.9111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3287   -2.9142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4683   -1.4610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6712   -1.4579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7996   -2.9044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5967   -2.9075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3383   -1.3077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9998   -3.7364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5937   -4.5410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  1 35  1  0  0  0  0
  2 35  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  9  2  0  0  0  0
  6 42  1  0  0  0  0
  6 43  1  0  0  0  0
  6104  1  0  0  0  0
  7 44  2  0  0  0  0
  8 46  2  0  0  0  0
  9 48  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 11 49  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 12 50  1  0  0  0  0
 13 16  1  0  0  0  0
 13 18  1  0  0  0  0
 13 51  1  0  0  0  0
 14 19  1  0  0  0  0
 14 21  1  0  0  0  0
 14 52  1  0  0  0  0
 15 18  1  0  0  0  0
 15 53  1  0  0  0  0
 15 54  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 26  1  0  0  0  0
 17 19  1  0  0  0  0
 17 55  1  0  0  0  0
 17 56  1  0  0  0  0
 18 57  1  0  0  0  0
 18 58  1  0  0  0  0
 19 59  1  0  0  0  0
 19 60  1  0  0  0  0
 20 25  1  0  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 21 29  1  0  0  0  0
 21 31  1  0  0  0  0
 21 63  1  0  0  0  0
 22 64  1  0  0  0  0
 22 65  1  0  0  0  0
 22 66  1  0  0  0  0
 23 25  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 67  1  0  0  0  0
 24 68  1  0  0  0  0
 25 69  1  0  0  0  0
 26 70  1  0  0  0  0
 26 71  1  0  0  0  0
 26 72  1  0  0  0  0
 27 30  1  0  0  0  0
 27 73  1  0  0  0  0
 27 74  1  0  0  0  0
 28 30  1  0  0  0  0
 28 75  1  0  0  0  0
 28 76  1  0  0  0  0
 29 32  1  0  0  0  0
 29 77  1  0  0  0  0
 29 78  1  0  0  0  0
 30 79  1  0  0  0  0
 31 80  1  0  0  0  0
 31 81  1  0  0  0  0
 31 82  1  0  0  0  0
 32 33  1  0  0  0  0
 32 83  1  0  0  0  0
 32 84  1  0  0  0  0
 33 34  1  0  0  0  0
 33 85  1  0  0  0  0
 33 86  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 34 87  1  0  0  0  0
 35 36  1  0  0  0  0
 36 39  1  0  0  0  0
 36 88  1  0  0  0  0
 36 89  1  0  0  0  0
 37 90  1  0  0  0  0
 37 91  1  0  0  0  0
 37 92  1  0  0  0  0
 38 93  1  0  0  0  0
 38 94  1  0  0  0  0
 38 95  1  0  0  0  0
 39 40  1  0  0  0  0
 39 96  1  0  0  0  0
 39 97  1  0  0  0  0
 40 41  1  0  0  0  0
 40 98  1  0  0  0  0
 40 99  1  0  0  0  0
 41 42  1  0  0  0  0
 41100  1  0  0  0  0
 41101  1  0  0  0  0
 42102  1  0  0  0  0
 42103  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 44 46  1  0  0  0  0
 45 47  1  0  0  0  0
 45105  1  0  0  0  0
 46 48  1  0  0  0  0
 47 48  2  0  0  0  0
 47106  1  0  0  0  0
M  CHG  2   4  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
53394133

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1160

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/uAAAAAAAAAAAAAAAAAAAAeIAAAAwYMEAAAAAAHiB8AAAHgAUAAAADxzhlgYyyLLQRACpAyTySwCCAAQhEgAomKEodJoIYLLA0dGWJAhk0IDIyAeYyPAPgACAAAQAACDAAQQACCAAQQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoate

> <PUBCHEM_IUPAC_CAS_NAME>
6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoic acid [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-[(7-nitrobenzofurazan-4-yl)amino]hexanoic acid [17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C39H58N4O5/c1-25(2)10-9-11-26(3)30-15-16-31-29-14-13-27-24-28(19-21-38(27,4)32(29)20-22-39(30,31)5)47-35(44)12-7-6-8-23-40-33-17-18-34(43(45)46)37-36(33)41-48-42-37/h13,17-18,25-26,28-32,40H,6-12,14-16,19-24H2,1-5H3

> <PUBCHEM_IUPAC_INCHIKEY>
YZAQIPGLFHPDPI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
10.9

> <PUBCHEM_EXACT_MASS>
662.441

> <PUBCHEM_MOLECULAR_FORMULA>
C39H58N4O5

> <PUBCHEM_MOLECULAR_WEIGHT>
662.916

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CCCCCNC5=CC=C(C6=NON=C56)[N+](=O)[O-])C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CCCCCNC5=CC=C(C6=NON=C56)[N+](=O)[O-])C)C

> <PUBCHEM_CACTVS_TPSA>
123

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
662.441

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
48

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
8

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
30  1  3
10  22  3
11  17  3
12  20  3
13  18  3
14  19  3
16  26  3
21  31  3
3  7  8
3  8  8
43  44  8
43  45  8
44  46  8
45  47  8
46  48  8
47  48  8
7  44  8
8  46  8

$$$$
46783726
  -OEChem-03091715332D

 75 78  0     1  0  0  0  0  0999 V2000
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    2.5357   -3.7629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -0.7105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -1.7105    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0628   -2.2105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -1.7105    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.8750   -0.4058    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0628   -0.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -2.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -2.2174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1968   -0.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -1.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -3.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    0.5447    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    0.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -3.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4758    2.1149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8826    1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -1.5960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -2.2826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -3.8862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4278    1.4447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6459    1.0480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0426    0.2661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5977    0.6481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4954    1.0818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0887    1.6141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7650    3.2716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1717    2.7393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3707    2.9860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9704    1.6998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8459    1.6524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4854    4.0013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 14  1  1  6  0  0  0
  1 63  1  0  0  0  0
 23  2  1  1  0  0  0
  2 66  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 30  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 31  1  1  0  0  0
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  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 33  1  0  0  0  0
  8 11  1  0  0  0  0
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  8 35  1  0  0  0  0
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  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 16  1  0  0  0  0
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 10 19  1  1  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
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 12 41  1  0  0  0  0
 13 18  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 21  1  0  0  0  0
 14 24  1  0  0  0  0
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 17 22  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
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 19 50  1  0  0  0  0
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 20 23  1  0  0  0  0
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 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
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 22 58  1  0  0  0  0
 23 59  1  0  0  0  0
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 24 62  1  0  0  0  0
 25 26  1  0  0  0  0
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 25 65  1  0  0  0  0
 26 27  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 69  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
 28 75  1  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46783726

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
638

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAAD1SggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,8S,10R,13S)-17-[(1R)-1-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,8S,10R,13S)-17-[(2R)-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
(3S,8S,10R,13S)-17-[(2R)-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,8S,10R,13S)-10,13-dimethyl-17-[(2R)-6-methyl-2-oxidanyl-heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,8S,10R,13S)-17-[(1R)-1-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O2/c1-18(2)7-6-14-27(5,29)24-11-10-22-21-9-8-19-17-20(28)12-15-25(19,3)23(21)13-16-26(22,24)4/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3/t20-,21-,22?,23?,24?,25-,26-,27+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MCKLJFJEQRYRQT-BBUSWJEBSA-N

> <PUBCHEM_XLOGP3>
6.9

> <PUBCHEM_EXACT_MASS>
402.35

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O2

> <PUBCHEM_MOLECULAR_WEIGHT>
402.663

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)(C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCC[C@](C)(C1CCC2[C@@]1(CCC3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
402.35

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  1  6
10  19  5
23  2  5
3  15  5
4  9  3
5  31  5
6  11  3
7  12  3

$$$$
14273956
  -OEChem-03091715332D

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   16.4283    3.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1382    2.1098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7314    2.6422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8216    3.5522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2219    4.8384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3464    4.8858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2990    4.0103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5346    3.2796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0135    4.0141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2789    4.4929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4655   -3.5544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6062   -1.8110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742   -1.8044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678   -4.2397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681   -2.6089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8617   -5.0443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -4.2289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 28  1  0  0  0  0
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  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
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 17 58  1  0  0  0  0
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 22 67  1  0  0  0  0
 22 68  1  0  0  0  0
 23 69  1  0  0  0  0
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 33 34  2  0  0  0  0
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 34 36  1  0  0  0  0
 34 86  1  0  0  0  0
 35 37  2  0  0  0  0
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 36 38  2  0  0  0  0
 36 88  1  0  0  0  0
 37 38  1  0  0  0  0
 37 89  1  0  0  0  0
 38 90  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14273956

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
878

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMEAAAAAAGCBAAAAGgAAAAAADxSgmAIyCIAABACIAiDSCAACAAAgAAAIiAAAAMgIJCKAMRCCMAAkwAAIqYeAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-phenylprop-2-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-phenyl-2-propenoic acid [(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-phenylprop-2-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-phenylprop-2-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-phenylacrylic acid [(8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C36H52O2/c1-25(2)10-9-11-26(3)31-17-18-32-30-16-15-28-24-29(38-34(37)19-14-27-12-7-6-8-13-27)20-22-35(28,4)33(30)21-23-36(31,32)5/h6-8,12-15,19,25-26,29-33H,9-11,16-18,20-24H2,1-5H3/b19-14+/t26-,29?,30+,31-,32+,33+,35+,36-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FESYLMLHRKCTFF-MVOURBEPSA-N

> <PUBCHEM_XLOGP3_AA>
11.2

> <PUBCHEM_EXACT_MASS>
516.397

> <PUBCHEM_MOLECULAR_FORMULA>
C36H52O2

> <PUBCHEM_MOLECULAR_WEIGHT>
516.81

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C=CC5=CC=CC=C5)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCC(C4)OC(=O)/C=C/C5=CC=CC=C5)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
516.397

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  3
14  24  6
3  15  5
33  34  8
33  35  8
34  36  8
35  37  8
36  38  8
37  38  8
4  39  6
5  40  5
6  41  6
7  42  6
9  19  5

$$$$
583225
  -OEChem-03091715332D

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 12 50  1  0  0  0  0
 13 18  1  0  0  0  0
 13 51  1  0  0  0  0
 13 52  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  0  0  0  0
 14 53  1  0  0  0  0
 15 54  1  0  0  0  0
 15 55  1  0  0  0  0
 15 56  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 57  1  0  0  0  0
 17 58  1  0  0  0  0
 18 59  1  0  0  0  0
 19 60  1  0  0  0  0
 19 61  1  0  0  0  0
 19 62  1  0  0  0  0
 20 23  1  0  0  0  0
 20 63  1  0  0  0  0
 20 64  1  0  0  0  0
 21 23  1  0  0  0  0
 21 65  1  0  0  0  0
 21 66  1  0  0  0  0
 22 25  1  0  0  0  0
 22 67  1  0  0  0  0
 22 68  1  0  0  0  0
 23 69  1  0  0  0  0
 24 70  1  0  0  0  0
 24 71  1  0  0  0  0
 24 72  1  0  0  0  0
 25 26  1  0  0  0  0
 25 73  1  0  0  0  0
 25 74  1  0  0  0  0
 26 27  1  0  0  0  0
 26 75  1  0  0  0  0
 26 76  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 77  1  0  0  0  0
 28 31  1  0  0  0  0
 29 78  1  0  0  0  0
 29 79  1  0  0  0  0
 29 80  1  0  0  0  0
 30 81  1  0  0  0  0
 30 82  1  0  0  0  0
 30 83  1  0  0  0  0
 31 32  2  3  0  0  0
 31 84  1  0  0  0  0
 32 33  1  0  0  0  0
 32 85  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 86  1  0  0  0  0
 35 37  2  0  0  0  0
 35 87  1  0  0  0  0
 36 38  2  0  0  0  0
 36 88  1  0  0  0  0
 37 38  1  0  0  0  0
 37 89  1  0  0  0  0
 38 90  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
583225

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
878

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMEAAAAAAGCBAAAAGgAAAAAADxSgmAIyCIAABACIAiDSCAACAAAgAAAIiAAAAMgIJCKAMRCCMAAkwAAIqYeAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-phenylprop-2-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
3-phenyl-2-propenoic acid [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-phenylprop-2-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-phenylprop-2-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-phenylacrylic acid [17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C36H52O2/c1-25(2)10-9-11-26(3)31-17-18-32-30-16-15-28-24-29(38-34(37)19-14-27-12-7-6-8-13-27)20-22-35(28,4)33(30)21-23-36(31,32)5/h6-8,12-15,19,25-26,29-33H,9-11,16-18,20-24H2,1-5H3

> <PUBCHEM_IUPAC_INCHIKEY>
FESYLMLHRKCTFF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
11.2

> <PUBCHEM_EXACT_MASS>
516.397

> <PUBCHEM_MOLECULAR_FORMULA>
C36H52O2

> <PUBCHEM_MOLECULAR_WEIGHT>
516.81

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C=CC5=CC=CC=C5)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C=CC5=CC=CC=C5)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
516.397

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
8

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  53  3
23  69  3
3  15  3
31  32  1
33  34  8
33  35  8
34  36  8
35  37  8
36  38  8
37  38  8
4  39  3
5  40  3
6  41  3
7  42  3
9  19  3

$$$$
71748934
  -OEChem-03091715332D

 75 78  0     1  0  0  0  0  0999 V2000
    7.9506   -3.7997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -3.8205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -0.7682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -1.7682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -2.2682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -1.7682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750   -0.4635    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0628   -0.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -2.2751    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -2.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -0.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -1.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -3.3097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1857    0.4870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    0.2318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -3.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -1.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -1.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -3.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -2.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    0.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -3.3239    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5179    1.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    1.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    1.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    2.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7309    3.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7146    2.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -2.6134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -2.6875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -1.3432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875   -0.3673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    0.2067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    0.2067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -2.6398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -2.3822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847   -0.1856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -0.8759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -1.6829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.8535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6116   -2.9925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783    1.0764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    0.2318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.8518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    0.2318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -1.2443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -1.2289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -4.4575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -1.2799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993   -0.6551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -1.2703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -4.3424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -4.3393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -1.6536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -2.3403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848    0.0736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    0.6059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -3.9439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    1.6454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    1.6928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    0.8173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9578   -4.4196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    2.2634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    1.7311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4739    1.2303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0672    1.7626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1747    2.9931    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   13.3039    2.2972    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   12.5219    1.9005    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   13.0971    2.9778    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   11.7103    4.4196    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   12.3505    3.8205    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   11.1112    3.7794    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  1  0  0  0
  1 63  1  0  0  0  0
 23  2  1  1  0  0  0
  2 66  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 30  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 31  1  1  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 32  1  6  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 33  1  0  0  0  0
  8 11  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  1  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 18  1  0  0  0  0
 13 42  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  6  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 23  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 23  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 25  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 23 59  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 26  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 26 27  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 69  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
 28 75  1  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
M  ISO  7  69   2  70   2  71   2  72   2  73   2  74   2  75   2
M  END
> <PUBCHEM_COMPOUND_CID>
71748934

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
624

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAFAIAAQAAUAAEwAAIEAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,7R,8S,9S,10R,13R,14S)-10,13-dimethyl-17-[(1R)-5,6,6,6-tetradeuterio-1-methyl-5-(trideuteriomethyl)hexyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,7R,8S,9S,10R,13R,14S)-10,13-dimethyl-17-[(2R)-6,7,7,7-tetradeuterio-6-(trideuteriomethyl)heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

> <PUBCHEM_IUPAC_NAME>
(3S,7R,8S,9S,10R,13R,14S)-10,13-dimethyl-17-[(2R)-6,7,7,7-tetradeuterio-6-(trideuteriomethyl)heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,7R,8S,9S,10R,13R,14S)-10,13-dimethyl-17-[(2R)-6,7,7,7-tetradeuterio-6-(trideuteriomethyl)heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,7R,8S,9S,10R,13R,14S)-10,13-dimethyl-17-[(1R)-5,6,6,6-tetradeuterio-1-methyl-5-(trideuteriomethyl)hexyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-25,28-29H,6-15H2,1-5H3/t18-,20+,21?,22+,23+,24+,25+,26+,27-/m1/s1/i1D3,2D3,17D

> <PUBCHEM_IUPAC_INCHIKEY>
OYXZMSRRJOYLLO-IRCSYMDHSA-N

> <PUBCHEM_XLOGP3_AA>
7.4

> <PUBCHEM_EXACT_MASS>
409.394

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O2

> <PUBCHEM_MOLECULAR_WEIGHT>
409.706

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
[2H]C([2H])([2H])C([2H])(CCC[C@@H](C)C1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C)C([2H])([2H])[2H]

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
409.394

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
7

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  1  5
14  24  6
23  2  5
3  15  5
4  30  6
5  31  5
6  32  6
7  12  3
9  19  5

$$$$
71748932
  -OEChem-03091715332D

 75 78  0     1  0  0  0  0  0999 V2000
    7.9506   -3.7997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -3.8205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -0.7682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -1.7682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -2.2682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -1.7682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750   -0.4635    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0628   -0.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -2.2751    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -2.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -0.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -1.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -3.3097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1857    0.4870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    0.2318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -3.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -1.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -1.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -3.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -2.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    0.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -3.3239    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5179    1.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    1.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    1.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    2.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7309    3.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7146    2.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -2.6134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -2.6875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -1.3432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875   -0.3673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    0.2067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    0.2067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -2.6398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -2.3822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847   -0.1856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -0.8759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -1.6829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.8535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6116   -2.9925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783    1.0764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    0.2318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.8518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    0.2318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -1.2443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -1.2289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -4.4575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -1.2799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993   -0.6551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -1.2703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -4.3424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -4.3393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -1.6536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -2.3403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848    0.0736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    0.6059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -3.9439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    1.6454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    1.6928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    0.8173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9578   -4.4196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    2.2634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    1.7311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4739    1.2303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0672    1.7626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1747    2.9931    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   13.3039    2.2972    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   12.5219    1.9005    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   13.0971    2.9778    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   11.7103    4.4196    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   12.3505    3.8205    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   11.1112    3.7794    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  6  0  0  0
  1 63  1  0  0  0  0
 23  2  1  1  0  0  0
  2 66  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 30  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 31  1  1  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 32  1  6  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 33  1  0  0  0  0
  8 11  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  1  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 18  1  0  0  0  0
 13 42  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  6  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 23  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 23  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 25  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 23 59  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 26  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 26 27  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 69  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
 28 75  1  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
M  ISO  7  69   2  70   2  71   2  72   2  73   2  74   2  75   2
M  END
> <PUBCHEM_COMPOUND_CID>
71748932

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
624

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAFAIAAQAAUAAEwAAIEAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,7S,8S,9S,10R,13R,14S)-10,13-dimethyl-17-[(1R)-5,6,6,6-tetradeuterio-1-methyl-5-(trideuteriomethyl)hexyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,7S,8S,9S,10R,13R,14S)-10,13-dimethyl-17-[(2R)-6,7,7,7-tetradeuterio-6-(trideuteriomethyl)heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

> <PUBCHEM_IUPAC_NAME>
(3S,7S,8S,9S,10R,13R,14S)-10,13-dimethyl-17-[(2R)-6,7,7,7-tetradeuterio-6-(trideuteriomethyl)heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,7S,8S,9S,10R,13R,14S)-10,13-dimethyl-17-[(2R)-6,7,7,7-tetradeuterio-6-(trideuteriomethyl)heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,7S,8S,9S,10R,13R,14S)-10,13-dimethyl-17-[(1R)-5,6,6,6-tetradeuterio-1-methyl-5-(trideuteriomethyl)hexyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-25,28-29H,6-15H2,1-5H3/t18-,20+,21?,22+,23+,24-,25+,26+,27-/m1/s1/i1D3,2D3,17D

> <PUBCHEM_IUPAC_INCHIKEY>
OYXZMSRRJOYLLO-UCFZQURSSA-N

> <PUBCHEM_XLOGP3_AA>
7.4

> <PUBCHEM_EXACT_MASS>
409.394

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O2

> <PUBCHEM_MOLECULAR_WEIGHT>
409.706

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
[2H]C([2H])([2H])C([2H])(CCC[C@@H](C)C1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C)C([2H])([2H])[2H]

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
409.394

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
7

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  1  6
14  24  6
23  2  5
3  15  5
4  30  6
5  31  5
6  32  6
7  12  3
9  19  5

$$$$
71309680
  -OEChem-03091715332D

 74 77  0     1  0  0  0  0  0999 V2000
    2.5357   -4.0972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -1.0448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -2.0448    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -2.5448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -2.0448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750   -0.7401    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -2.5517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -2.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -1.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -1.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -3.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    0.2104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -0.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -3.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -1.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -4.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -1.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -4.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -2.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    0.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -3.6005    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5179    0.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    1.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    1.5734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    2.5239    0.0000 C   1  0  0  0  0  0  0  0  0  0  0  0
   11.7309    3.5234    0.0000 C   1  0  0  0  0  0  0  0  0  0  0  0
   12.7146    2.2132    0.0000 C   1  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -2.8901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -2.9642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -1.6198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7148   -0.6082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -2.9165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -2.6588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847   -0.4622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -1.1525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -1.9596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -1.1301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -4.1667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -3.4708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783    0.7997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488   -0.0448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8004   -2.6169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848   -0.2030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    0.3293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -4.2205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    1.3688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    1.4162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    0.5407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    1.9868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    1.4545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.7851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4739    0.9537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0672    1.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1747    2.7165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3039    2.0206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5219    1.6239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0971    2.7011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7103    4.1430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3505    3.5439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1112    3.5028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 22  1  1  1  0  0  0
  1 65  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  1  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 29  1  6  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 30  1  1  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 31  1  6  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 32  1  6  0  0  0
  7 10  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  1  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 17  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 21  1  0  0  0  0
 13 23  1  6  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 22  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 22  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 24  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 25  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 25 26  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 68  1  0  0  0  0
 27 72  1  0  0  0  0
 27 73  1  0  0  0  0
 27 74  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
M  ISO  3  26  13  27  13  28  13
M  END
> <PUBCHEM_COMPOUND_CID>
71309680

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
591

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1/i1+1,2+1,18+1

> <PUBCHEM_IUPAC_INCHIKEY>
HVYWMOMLDIMFJA-GOJYHJQNSA-N

> <PUBCHEM_XLOGP3>
8.7

> <PUBCHEM_EXACT_MASS>
389.365

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O

> <PUBCHEM_MOLECULAR_WEIGHT>
389.641

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCC[13CH]([13CH3])[13CH3])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
389.365

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
3

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
22  1  5
13  23  6
2  14  5
3  29  6
4  30  5
5  31  6
6  32  6
8  18  5

$$$$
59087610
  -OEChem-03091715332D

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 26 29  1  0  0  0  0
 26 67  1  0  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59087610

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
659

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,10R,13R,17R)-17-[(1R)-1,5-dimethyl-4-methylene-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methyleneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylidene-heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,10R,13R,17R)-17-[(1R)-4-isopropyl-1-methyl-pent-4-enyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18,20,22-26,29H,3,7-8,10-17H2,1-2,4-6H3/t20-,22+,23?,24-,25?,26?,27+,28-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
INDVLXYUCBVVKW-BKGFLPDPSA-N

> <PUBCHEM_XLOGP3_AA>
8.6

> <PUBCHEM_EXACT_MASS>
398.355

> <PUBCHEM_MOLECULAR_FORMULA>
C28H46O

> <PUBCHEM_MOLECULAR_WEIGHT>
398.675

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(=C)CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCC(=C)C(C)C)[C@H]1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CC[C@@H](C4)O)C)C

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
398.355

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
22  1  5
13  23  6
2  14  5
3  9  3
4  12  3
5  10  3
6  33  6
8  18  5

$$$$
53297366
  -OEChem-03091715332D

 75 78  0     1  0  0  0  0  0999 V2000
    2.5357   -3.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -0.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -1.6074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -2.1074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1968   -1.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750   -0.3027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -2.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    0.6478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -3.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -3.1631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5179    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1212    1.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7425    3.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0962    3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -2.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6021   -2.4133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -1.1824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7148   -0.1708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -2.4791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -2.2214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847   -0.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -0.7151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -1.5222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.6927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -3.7293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -3.0334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783    1.2371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.0126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -1.0835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -1.0682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -4.2967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -1.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993   -0.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -1.1095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -4.1816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -4.1785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -1.4929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -2.1795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848    0.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    0.7667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -3.7831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    1.8062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    1.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    0.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    2.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    1.8919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1781    2.4998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9286    0.6772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7279    1.3943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5577    4.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6821    4.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6347    3.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8704    2.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3492    3.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6147    3.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 22  1  1  1  0  0  0
  1 66  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  1  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 30  1  6  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 31  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 32  1  6  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 33  1  6  0  0  0
  7 10  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  1  0  0  0
  9 11  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 17  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 21  1  0  0  0  0
 13 23  1  6  0  0  0
 13 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 22  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 22  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 24  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 25  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 67  1  0  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
 28 75  1  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53297366

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
659

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethyl-4-methylene-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methyleneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
(3S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylidene-heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,9S,10R,13R,14S,17R)-17-[(1R)-4-isopropyl-1-methyl-pent-4-enyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18,20,22-26,29H,3,7-8,10-17H2,1-2,4-6H3/t20-,22+,23?,24-,25+,26+,27+,28-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
INDVLXYUCBVVKW-AVUINAHISA-N

> <PUBCHEM_XLOGP3_AA>
8.6

> <PUBCHEM_EXACT_MASS>
398.355

> <PUBCHEM_MOLECULAR_FORMULA>
C28H46O

> <PUBCHEM_MOLECULAR_WEIGHT>
398.675

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(=C)CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2CC=C4[C@@]3(CC[C@@H](C4)O)C)C

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
398.355

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
22  1  5
13  23  6
2  14  5
3  30  6
4  12  3
5  32  6
6  33  6
8  18  5

$$$$
46783747
  -OEChem-03091715332D

121124  0     1  0  0  0  0  0999 V2000
   15.8563   -3.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9961   -2.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2494   -0.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.2494   -1.6074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.3834   -2.1074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.5173   -1.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.1956   -0.3027    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   20.3834   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6073   -2.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.1956   -1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5173   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7792   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3994   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5063    0.6478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.2494    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5993   -3.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6805   -1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5014   -3.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6150   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6639   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7326   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4848    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7242   -3.1631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.8384    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7954    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7739    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0846    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9922   -3.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1243   -3.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0631    3.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4168    3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2602   -3.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3922   -3.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5281   -3.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6602   -3.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7961   -3.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0641   -3.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1961   -3.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3320   -3.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -3.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -3.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3393   -2.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1227   -2.5267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2535   -1.1824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8081   -0.2065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7819    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9848    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9446   -2.4791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7330   -2.2214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3053   -0.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9068   -0.7151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2401   -1.5222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2401   -0.6927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6175   -3.7293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0086   -3.0334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8996    0.5200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8694    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2494    1.0126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6294    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0887   -1.0835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2906   -1.0682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5038   -4.2967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2350   -1.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6198   -0.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9951   -1.1095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2666   -4.1816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0648   -4.1785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5281   -1.4929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1210   -2.1795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5053    0.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0986    0.7667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1891   -2.8500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2999    1.8062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4244    1.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3770    0.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7749    2.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   25.9353    3.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1314   -2.6666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0569   -4.1162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3994   -2.6599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5278   -4.1065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3248   -4.1095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4644   -2.6563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6674   -2.6532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7958   -4.0998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8608   -4.0962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0003   -2.6430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2033   -2.6399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3317   -4.0864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1287   -4.0895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2683   -2.6363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4712   -2.6332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4619   -3.9143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -4.1445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 23  1  1  1  0  0  0
  1 28  1  0  0  0  0
  2 28  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
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  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 46  1  6  0  0  0
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  6  9  1  0  0  0  0
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  7 14  1  0  0  0  0
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  8 11  1  0  0  0  0
  8 50  1  0  0  0  0
  8 51  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  1  0  0  0
 10 12  1  0  0  0  0
 10 52  1  0  0  0  0
 10 53  1  0  0  0  0
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 11 55  1  0  0  0  0
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 12 57  1  0  0  0  0
 13 18  1  0  0  0  0
 13 58  1  0  0  0  0
 13 59  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  6  0  0  0
 14 60  1  0  0  0  0
 15 61  1  0  0  0  0
 15 62  1  0  0  0  0
 15 63  1  0  0  0  0
 16 18  2  0  0  0  0
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 17 21  1  0  0  0  0
 17 64  1  0  0  0  0
 17 65  1  0  0  0  0
 18 66  1  0  0  0  0
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 19 69  1  0  0  0  0
 20 23  1  0  0  0  0
 20 70  1  0  0  0  0
 20 71  1  0  0  0  0
 21 23  1  0  0  0  0
 21 72  1  0  0  0  0
 21 73  1  0  0  0  0
 22 25  1  0  0  0  0
 22 74  1  0  0  0  0
 22 75  1  0  0  0  0
 23 76  1  0  0  0  0
 24 77  1  0  0  0  0
 24 78  1  0  0  0  0
 24 79  1  0  0  0  0
 25 26  1  0  0  0  0
 25 80  1  0  0  0  0
 25 81  1  0  0  0  0
 26 27  1  0  0  0  0
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 26 83  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 84  1  0  0  0  0
 28 29  1  0  0  0  0
 29 32  1  0  0  0  0
 29 85  1  0  0  0  0
 29 86  1  0  0  0  0
 30 90  1  0  0  0  0
 30 91  1  0  0  0  0
 30 92  1  0  0  0  0
 31 87  1  0  0  0  0
 31 88  1  0  0  0  0
 31 89  1  0  0  0  0
 32 33  1  0  0  0  0
 32 93  1  0  0  0  0
 32 94  1  0  0  0  0
 33 34  1  0  0  0  0
 33 95  1  0  0  0  0
 33 96  1  0  0  0  0
 34 35  1  0  0  0  0
 34 97  1  0  0  0  0
 34 98  1  0  0  0  0
 35 36  1  0  0  0  0
 35 99  1  0  0  0  0
 35100  1  0  0  0  0
 36 37  1  0  0  0  0
 36101  1  0  0  0  0
 36102  1  0  0  0  0
 37 38  1  0  0  0  0
 37103  1  0  0  0  0
 37104  1  0  0  0  0
 38 39  1  0  0  0  0
 38105  1  0  0  0  0
 38106  1  0  0  0  0
 39 40  1  0  0  0  0
 39107  1  0  0  0  0
 39108  1  0  0  0  0
 40 41  1  0  0  0  0
 40109  1  0  0  0  0
 40110  1  0  0  0  0
 41 42  1  0  0  0  0
 41111  1  0  0  0  0
 41112  1  0  0  0  0
 42 43  1  0  0  0  0
 42113  1  0  0  0  0
 42114  1  0  0  0  0
 43 44  1  0  0  0  0
 43115  1  0  0  0  0
 43116  1  0  0  0  0
 44 45  1  0  0  0  0
 44117  1  0  0  0  0
 44118  1  0  0  0  0
 45119  1  0  0  0  0
 45120  1  0  0  0  0
 45121  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46783747

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
904

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
21

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiDSCAAAAAAgAAAACAEAAAgAABIAAQACAAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate

> <PUBCHEM_IUPAC_CAS_NAME>
hexadecanoic acid [(3S,8S,9S,10R,13R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
palmitic acid [(3S,8S,9S,10R,13R,14S)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C43H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-41(44)45-36-28-30-42(5)35(32-36)24-25-37-39-27-26-38(34(4)22-20-21-33(2)3)43(39,6)31-29-40(37)42/h24,33-34,36-40H,7-23,25-32H2,1-6H3/t34-,36+,37+,38?,39+,40+,42+,43-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BBJQPKLGPMQWBU-BMYCCBGKSA-N

> <PUBCHEM_XLOGP3_AA>
16.4

> <PUBCHEM_EXACT_MASS>
624.585

> <PUBCHEM_MOLECULAR_FORMULA>
C43H76O2

> <PUBCHEM_MOLECULAR_WEIGHT>
625.079

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CCC4[C@H](C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
624.585

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
45

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  5
14  24  6
3  15  5
4  46  6
5  47  5
6  48  6
7  12  3
9  19  5

$$$$
16061339
  -OEChem-03091715332D

139142  0     1  0  0  0  0  0999 V2000
   21.0524   -3.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1922   -2.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4455   -0.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.4455   -1.6074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.5795   -2.1074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.7135   -1.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
16061339

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
996

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
27

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiDSCAAAAAAgAAAACAEAAAgAABIAAQACAAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] docosanoate

> <PUBCHEM_IUPAC_CAS_NAME>
docosanoic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] docosanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] docosanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
behenic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C49H88O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-47(50)51-42-34-36-48(5)41(38-42)30-31-43-45-33-32-44(40(4)28-26-27-39(2)3)49(45,6)37-35-46(43)48/h30,39-40,42-46H,7-29,31-38H2,1-6H3/t40-,42+,43+,44-,45+,46+,48+,49-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WBOQXYUYHINMOC-FTAWAYKBSA-N

> <PUBCHEM_XLOGP3_AA>
19.7

> <PUBCHEM_EXACT_MASS>
708.678

> <PUBCHEM_MOLECULAR_FORMULA>
C49H88O2

> <PUBCHEM_MOLECULAR_WEIGHT>
709.241

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
708.678

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
51

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  5
14  24  6
3  15  5
4  52  6
5  53  5
6  54  6
7  55  6
9  19  5

$$$$
6428671
  -OEChem-03091715332D

 75 78  0     1  0  0  0  0  0999 V2000
    2.5357   -3.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -0.6074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.9288   -1.6074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0628   -2.1074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1968   -1.6074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.8750   -0.3027    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0628   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -2.1143    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.8750   -1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    0.6478    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.9288    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -3.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -3.1631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5179    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1212    1.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7425    3.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0962    3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -2.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -2.5267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -1.1824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7148   -0.1708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -2.4791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -2.2214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847   -0.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -0.7151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -1.5222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.6927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -3.7293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -3.0334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4498    1.4558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.0126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -1.0835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -1.0682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -4.2967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -1.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993   -0.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -1.1095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -4.1816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -4.1785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -1.4929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -2.1795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848    0.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    0.7667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -3.7831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    1.8062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    1.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    0.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    2.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    1.8919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1781    2.4998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9286    0.6772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7279    1.3943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8704    2.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3492    3.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6147    3.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5577    4.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6821    4.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6347    3.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 22  1  1  1  0  0  0
  1 66  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 30  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 31  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 32  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 33  1  0  0  0  0
  7 10  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 17  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 21  1  0  0  0  0
 13 23  1  0  0  0  0
 13 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 22  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 22  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 24  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 25  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 67  1  0  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6428671

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
659

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S)-17-(1,5-dimethyl-4-methylene-hexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S)-10,13-dimethyl-17-(6-methyl-5-methyleneheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
(3S)-10,13-dimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S)-10,13-dimethyl-17-(6-methyl-5-methylidene-heptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S)-17-(4-isopropyl-1-methyl-pent-4-enyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18,20,22-26,29H,3,7-8,10-17H2,1-2,4-6H3/t20?,22-,23?,24?,25?,26?,27?,28?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
INDVLXYUCBVVKW-MNYDCTOHSA-N

> <PUBCHEM_XLOGP3_AA>
8.6

> <PUBCHEM_EXACT_MASS>
398.355

> <PUBCHEM_MOLECULAR_FORMULA>
C28H46O

> <PUBCHEM_MOLECULAR_WEIGHT>
398.675

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(=C)CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C(=C)CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CC[C@@H](C4)O)C)C

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
398.355

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
7

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
22  1  5
13  44  3
2  14  3
3  30  3
4  31  3
5  32  3
6  33  3
8  18  3

$$$$
3012115
  -OEChem-03091715332D

139144  0     1  0  0  0  0  0999 V2000
    0.5357    0.6369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6977   14.6344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1549   12.5799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5397   11.1101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9657   14.6344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0036   11.0700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9288    3.6893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9288    2.6893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0628    2.1893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1968    2.6893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8750    3.9940    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0628    4.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2868    2.1824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8750    2.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1968    3.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4586    3.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0789    1.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1857    4.9445    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9288    4.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2787    1.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3599    2.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1808    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2945    3.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3433    0.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4120    2.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1642    5.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4037    1.1336    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5179    5.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
3012115

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1260

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OAAAAAAAAAAAAAAAAAAAAYAAAAA0YIECAAAAAGCAAAAAGgAACAAADxSggAICCAAABgCIAiDSCAAAAAAgAAAICAEAAAgIEBYAAQACQAAF4AAIgAOIzPDPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxo-tetrahydropyran-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate;(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(2S)-2-methylbutanoic acid [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxo-2-oxanyl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate;(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(1S,3R,7S,8S,8aR)-3,7-dimethyl-8-[2-[(2R,4R)-4-oxidanyl-6-oxidanylidene-oxan-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate;(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(2S)-2-methylbutyric acid [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-keto-tetrahydropyran-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O.C24H36O5/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5;1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3;6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t19-,21+,22+,23-,24+,25+,26+,27-;14-,15-,16-,18+,19+,20-,21-,23-/m10/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HFZSLPKEBBJTOO-YEUDYRCTSA-N

> <PUBCHEM_EXACT_MASS>
790.611

> <PUBCHEM_MOLECULAR_FORMULA>
C51H82O6

> <PUBCHEM_MOLECULAR_WEIGHT>
791.211

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC3CC(CC(=O)O3)O)C.CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@H](C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O)C.C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C

> <PUBCHEM_CACTVS_TPSA>
93.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
790.611

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
57

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
16

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
27  1  5
10  60  6
11  61  6
13  23  5
18  28  6
36  2  5
34  104  6
35  39  6
37  46  6
50  4  6
41  48  5
47  43  5
53  56  5
7  19  5
8  58  6
9  59  5

$$$$
3082219
  -OEChem-03091715332D

 76 79  0     1  0  0  0  0  0999 V2000
   10.1362    0.2340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -3.7629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8805    0.9019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -0.7105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -1.7105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -2.2105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -1.7105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750   -0.4058    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -2.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -2.2174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1968   -0.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -1.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -3.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    0.5447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9288    0.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -3.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -1.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -1.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -3.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4964    1.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -2.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2352    0.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -3.2662    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4749    1.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7855    2.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    2.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0747    3.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4319    2.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -2.5558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -2.6298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -1.2855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7148   -0.2739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    0.2644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    0.2644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -2.5822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -2.3245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847   -0.1279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -0.8182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -1.6253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.7958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -3.8324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -3.1366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    0.2895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.9095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    0.2895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -1.1866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -1.1713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -4.3998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -1.2222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993   -0.5974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -1.2126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -4.2847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -4.2816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4758    2.1149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8826    1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -1.5960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -2.2826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4278    1.4447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6459    1.0480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0426    0.2661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -3.8862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4954    1.0818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0887    1.6141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7650    3.2716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1717    2.7393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4698    0.7093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3707    2.9860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6640    3.6161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2673    4.3980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4854    4.0013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9704    1.6998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8459    1.6524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8934    2.5280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
 15  1  1  1  0  0  0
 25  2  1  1  0  0  0
  2 68  1  0  0  0  0
  3 69  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  1  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 31  1  6  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 32  1  1  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 33  1  6  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 34  1  6  0  0  0
  9 12  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 13  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 20  1  1  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 19  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 22  1  0  0  0  0
 15 24  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 23  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 25  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 22 26  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 23 25  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 63  1  0  0  0  0
 26 27  1  0  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 27 28  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 70  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 30 74  1  0  0  0  0
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3082219

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
657

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAADAAAD1SggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-hydroperoxy-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,8S,9S,10R,13S,14S,17S)-17-[(2S)-2-hydroperoxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
(3S,8S,9S,10R,13S,14S,17S)-17-[(2S)-2-hydroperoxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,8S,9S,10R,13S,14S,17S)-17-[(2S)-2-(dioxidanyl)-6-methyl-heptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-hydroperoxy-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O3/c1-18(2)7-6-14-27(5,30-29)24-11-10-22-21-9-8-19-17-20(28)12-15-25(19,3)23(21)13-16-26(22,24)4/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3/t20-,21-,22-,23-,24-,25-,26-,27-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HYNNOUOGQPRXDQ-APGJSSKUSA-N

> <PUBCHEM_XLOGP3_AA>
6.8

> <PUBCHEM_EXACT_MASS>
418.345

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O3

> <PUBCHEM_MOLECULAR_WEIGHT>
418.662

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)(C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)OO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCC[C@@](C)([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)OO

> <PUBCHEM_CACTVS_TPSA>
49.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
418.345

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  1  5
11  20  5
25  2  5
4  16  5
5  31  6
6  32  5
7  33  6
8  34  6

$$$$
130265
  -OEChem-03091715332D

 88 92  0     1  0  0  0  0  0999 V2000
    2.0000   -1.3560    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    7.1884   -3.3760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3282   -1.8727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4564   -3.3694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5815   -0.3237    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5815   -1.3237    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7155   -1.8237    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8494   -1.3237    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5277   -0.0190    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7155    0.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9394   -1.8305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5277   -1.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8494   -0.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1113   -0.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7315   -2.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8384    0.9316    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5815    0.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9314   -2.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0126   -1.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8335   -3.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9472   -0.8306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9960   -3.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0647   -1.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8169    1.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564   -2.8794    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1705    1.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1275    2.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1060    2.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4167    3.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3243   -2.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3952    3.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7489    3.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923   -2.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7243   -3.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602   -2.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -1.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0310    1.5209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2015    0.6763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9615    0.6763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6320    2.0899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7565    2.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7091    1.2618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1070    2.7080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5137    2.1756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1266    1.6749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   16.8308    2.7836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5231    2.8446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0019    3.5791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2674    4.0579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2103    4.4034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3348    4.4508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2874    3.5753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4540   -3.9893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1343   -1.5581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7219   -3.9827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7344   -0.7427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3221   -3.1673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  0  0  0  0
 25  2  1  1  0  0  0
  2 30  1  0  0  0  0
  3 30  2  0  0  0  0
  4 30  1  0  0  0  0
  4 33  1  0  0  0  0
  4 84  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  1  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 39  1  6  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
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  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 41  1  6  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 42  1  6  0  0  0
 10 13  1  0  0  0  0
 10 43  1  0  0  0  0
 10 44  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 21  1  1  0  0  0
 12 14  1  0  0  0  0
 12 45  1  0  0  0  0
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 13 47  1  0  0  0  0
 13 48  1  0  0  0  0
 14 49  1  0  0  0  0
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 15 52  1  0  0  0  0
 16 24  1  0  0  0  0
 16 26  1  6  0  0  0
 16 53  1  0  0  0  0
 17 54  1  0  0  0  0
 17 55  1  0  0  0  0
 17 56  1  0  0  0  0
 18 20  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 20 59  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
 22 25  1  0  0  0  0
 22 63  1  0  0  0  0
 22 64  1  0  0  0  0
 23 25  1  0  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 24 27  1  0  0  0  0
 24 67  1  0  0  0  0
 24 68  1  0  0  0  0
 25 69  1  0  0  0  0
 26 70  1  0  0  0  0
 26 71  1  0  0  0  0
 26 72  1  0  0  0  0
 27 28  1  0  0  0  0
 27 73  1  0  0  0  0
 27 74  1  0  0  0  0
 28 29  1  0  0  0  0
 28 75  1  0  0  0  0
 28 76  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 77  1  0  0  0  0
 31 78  1  0  0  0  0
 31 79  1  0  0  0  0
 31 80  1  0  0  0  0
 32 81  1  0  0  0  0
 32 82  1  0  0  0  0
 32 83  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 85  1  0  0  0  0
 35 37  2  0  0  0  0
 35 86  1  0  0  0  0
 36 38  2  0  0  0  0
 36 87  1  0  0  0  0
 37 38  1  0  0  0  0
 37 88  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
130265

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
863

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+MAAAAgAAAAAAAAAAAAAAAYAAAAAwYMEAAAAAAGCBAAAAHgAwAAAADxyjkAIyyILABACIAiRCWACCAAAhAgAIiAAAZIkIICLAkZGMIAhk1ABIyAeQwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(4-iodophenyl)carbamate

> <PUBCHEM_IUPAC_CAS_NAME>
N-(4-iodophenyl)carbamic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(4-iodophenyl)carbamate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(4-iodophenyl)carbamate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(4-iodophenyl)carbamic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C34H50INO2/c1-22(2)7-6-8-23(3)29-15-16-30-28-14-9-24-21-27(38-32(37)36-26-12-10-25(35)11-13-26)17-19-33(24,4)31(28)18-20-34(29,30)5/h9-13,22-23,27-31H,6-8,14-21H2,1-5H3,(H,36,37)/t23-,27+,28+,29-,30+,31+,33+,34-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JQCFZSAQTGDTED-AESKLMAPSA-N

> <PUBCHEM_XLOGP3_AA>
11.2

> <PUBCHEM_EXACT_MASS>
631.289

> <PUBCHEM_MOLECULAR_FORMULA>
C34H50INO2

> <PUBCHEM_MOLECULAR_WEIGHT>
631.683

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)NC5=CC=C(C=C5)I)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)NC5=CC=C(C=C5)I)C)C

> <PUBCHEM_CACTVS_TPSA>
38.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
631.289

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  21  5
16  26  6
25  2  5
33  34  8
33  35  8
34  36  8
35  37  8
36  38  8
37  38  8
5  17  5
6  39  6
7  40  5
8  41  6
9  42  6

$$$$
90474019
  -OEChem-03091715332D

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    8.1038    1.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    0.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    2.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    1.8919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4739    1.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0672    1.9234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1781    2.4998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5577    4.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6821    4.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6347    3.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8704    2.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3492    3.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6147    3.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 22  1  1  1  0  0  0
  1 65  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  1  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 29  1  6  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 30  1  1  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 31  1  6  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 32  1  6  0  0  0
  7 10  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  1  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 17  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 21  1  0  0  0  0
 13 23  1  6  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 22  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 22  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 24  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 25  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 25 26  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 68  1  0  0  0  0
 27 72  1  0  0  0  0
 27 73  1  0  0  0  0
 27 74  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
M  ISO  2  41   3  42   3
M  END
> <PUBCHEM_COMPOUND_CID>
90474019

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
591

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-7,7-ditritio-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-7,7-ditritio-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-7,7-ditritio-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-7,7-ditritio-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-7,7-ditritio-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1/i10T2

> <PUBCHEM_IUPAC_INCHIKEY>
HVYWMOMLDIMFJA-RNAHQABDSA-N

> <PUBCHEM_XLOGP3>
8.7

> <PUBCHEM_EXACT_MASS>
390.371

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O

> <PUBCHEM_MOLECULAR_WEIGHT>
390.68

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
[3H]C1(C=C2C[C@H](CC[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@@H]([C@]4(CC3)C)[C@H](C)CCCC(C)C)C)O)[3H]

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
390.371

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
2

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
22  1  5
13  23  6
2  14  5
3  29  6
4  30  5
5  31  6
6  32  6
8  18  5

$$$$
76530140
  -OEChem-03091715332D

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    4.4400    0.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5625   -1.1010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9288   -1.6074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0628   -2.1074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1968   -1.6074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.8750   -0.3027    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0628   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -2.1143    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.8750   -1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3599   -1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -3.1631    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.5179    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4323   -0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7425    3.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0962    3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9944   -2.2240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6021   -2.4133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7337   -1.2974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875   -0.2065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -2.4791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -2.2214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847   -0.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -0.7151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -1.5222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.6927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -3.7293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -3.0334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783    1.2371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.0126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -1.0835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -1.0682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -4.2967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9042   -1.2267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5110   -0.5333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -4.1816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -4.1785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -1.4929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -2.1795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848    0.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    0.7667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -3.7831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    1.8062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    1.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    0.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    2.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    1.8919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4739    1.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0672    1.9234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9055    0.7065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1781    2.4998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5577    4.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6347    3.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8704    2.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3492    3.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
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  5 11  1  0  0  0  0
  5 32  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 33  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
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  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
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  9 12  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
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 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 19  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 23  1  0  0  0  0
 15 25  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 26  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 24  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 24  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 23 27  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 24 61  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 27 28  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 28 29  1  0  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 71  1  0  0  0  0
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
 30 77  1  0  0  0  0
 31 72  1  0  0  0  0
 31 73  1  0  0  0  0
 31 74  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
76530140

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
696

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICCAAAAgCIAiDSCAAAAAAgAAAACAEAAAgAEBIAAQAAQAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[17-(1,5-dimethylhexyl)-3-hydroxy-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[3-hydroxy-13-methyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]acetic acid

> <PUBCHEM_IUPAC_NAME>
2-[3-hydroxy-13-methyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[13-methyl-17-(6-methylheptan-2-yl)-3-oxidanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[17-(1,5-dimethylhexyl)-3-hydroxy-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H46O3/c1-18(2)6-5-7-19(3)23-10-11-24-22-9-8-20-16-21(29)12-15-28(20,17-26(30)31)25(22)13-14-27(23,24)4/h8,18-19,21-25,29H,5-7,9-17H2,1-4H3,(H,30,31)

> <PUBCHEM_IUPAC_INCHIKEY>
YNWNOKZYGHTMTJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
7.5

> <PUBCHEM_EXACT_MASS>
430.345

> <PUBCHEM_MOLECULAR_FORMULA>
C28H46O3

> <PUBCHEM_MOLECULAR_WEIGHT>
430.673

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)CC(=O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)CC(=O)O)C

> <PUBCHEM_CACTVS_TPSA>
57.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
430.345

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
8

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
24  1  3
10  20  3
15  25  3
4  16  3
5  11  3
6  14  3
7  12  3
8  13  3

$$$$
57376426
  -OEChem-03091715332D

 77 80  0     1  0  0  0  0  0999 V2000
    2.5357   -3.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4400    0.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5625   -1.1010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -0.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -1.6074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -2.1074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -1.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750   -0.3027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2868   -2.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    0.6478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -3.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -3.1631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5179    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4323   -0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7425    3.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0962    3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -2.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -2.5267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -1.1824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7148   -0.1708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -2.4791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -2.2214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847   -0.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -0.7151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -1.5222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.6927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -3.7293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -3.0334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783    1.2371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.0126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -1.0835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -1.0682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -4.2967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9042   -1.2267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5110   -0.5333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -4.1816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -4.1785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -1.4929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -2.1795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848    0.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    0.7667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -3.7831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    1.8062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    1.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    0.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    2.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    1.8919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4739    1.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0672    1.9234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9055    0.7065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1781    2.4998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5577    4.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6821    4.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6347    3.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8704    2.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3492    3.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6147    3.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 24  1  1  1  0  0  0
  1 67  1  0  0  0  0
  2 26  1  0  0  0  0
  2 70  1  0  0  0  0
  3 26  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  1  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 32  1  6  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 33  1  1  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 34  1  6  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 35  1  6  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 20  1  1  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 13  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 19  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 23  1  0  0  0  0
 15 25  1  6  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 26  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 24  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 24  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 23 27  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 24 61  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 27 28  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 28 29  1  0  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 71  1  0  0  0  0
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
 30 77  1  0  0  0  0
 31 72  1  0  0  0  0
 31 73  1  0  0  0  0
 31 74  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57376426

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
696

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICCAAAAgCIAiDSCAAAAAAgAAAACAEAAAgAEBIAAQAAQAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(3S,8S,9S,10S,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-3-hydroxy-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(3S,8S,9S,10S,13R,14S,17R)-3-hydroxy-13-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]acetic acid

> <PUBCHEM_IUPAC_NAME>
2-[(3S,8S,9S,10S,13R,14S,17R)-3-hydroxy-13-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(3S,8S,9S,10S,13R,14S,17R)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-3-oxidanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(3S,8S,9S,10S,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-3-hydroxy-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H46O3/c1-18(2)6-5-7-19(3)23-10-11-24-22-9-8-20-16-21(29)12-15-28(20,17-26(30)31)25(22)13-14-27(23,24)4/h8,18-19,21-25,29H,5-7,9-17H2,1-4H3,(H,30,31)/t19-,21+,22+,23-,24+,25+,27-,28-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YNWNOKZYGHTMTJ-ROUDTPAMSA-N

> <PUBCHEM_XLOGP3_AA>
7.5

> <PUBCHEM_EXACT_MASS>
430.345

> <PUBCHEM_MOLECULAR_FORMULA>
C28H46O3

> <PUBCHEM_MOLECULAR_WEIGHT>
430.673

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)CC(=O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)CC(=O)O)C

> <PUBCHEM_CACTVS_TPSA>
57.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
430.345

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
24  1  5
15  25  6
4  16  5
5  32  6
6  33  5
7  34  6
8  35  6
9  20  5

$$$$
57370055
  -OEChem-03091715332D

127132  0     1  0  0  0  0  0999 V2000
   18.4486   -3.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5883   -1.6709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3902   -4.1911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -0.1142    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3243   -3.1275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3793   -4.0919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9886   -3.2818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.1142    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   23.8417   -0.1219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.8417   -1.1219    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.9756   -1.6219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.1096   -1.1219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.7879    0.1828    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.9756    0.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1996   -1.6288    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.7879   -1.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1096   -0.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3715   -0.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9917   -2.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0985    1.1333    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.8417    0.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1916   -2.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2728   -1.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0937   -3.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2073   -0.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2562   -3.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3249   -1.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0771    1.3395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3165   -2.6776    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.4307    1.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3877    2.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3662    2.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6769    3.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5845   -2.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7165   -3.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6554    3.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0090    4.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8524   -2.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9845   -3.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1204   -2.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2525   -3.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3884   -2.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204   -3.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6563   -2.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7884   -3.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9243   -2.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564   -3.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1923   -2.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4602   -2.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923   -3.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7282   -2.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -1.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9316   -1.9672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7150   -2.0412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8457   -0.6969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6276    0.3147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3742    0.8530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5771    0.8530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5368   -1.9936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3253   -1.7359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8976    0.4607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4990   -0.2296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8324   -1.0367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8324   -0.2072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2097   -3.2438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6008   -2.5479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4919    1.0055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4617    0.8781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8417    1.4981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2217    0.8781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6810   -0.5980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8829   -0.5827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0961   -3.8112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8273   -0.6336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2121   -0.0088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5873   -0.6240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8589   -3.6961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6571   -3.6930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1203   -1.0074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7132   -1.6940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0976    0.7199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.6909    1.2522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3153   -3.2976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8922    2.2917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0166    2.3391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9692    1.4636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.3671    2.9097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7739    2.3774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.3868    1.8766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.9800    2.4089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.8695    4.0361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3162   -3.6410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1132   -3.6441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.7832    3.0463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.2621    3.7809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.5275    4.2597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.4705    4.6052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.5950    4.6526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.5476    3.7770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2528   -2.1909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4558   -2.1878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5841   -3.6343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3812   -3.6374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5208   -2.1842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7237   -2.1811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8521   -3.6276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6492   -3.6307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7887   -2.1775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9917   -2.1744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1201   -3.6210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9171   -3.6240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0567   -2.1708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2596   -2.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3880   -3.6143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1851   -3.6174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3246   -2.1641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5276   -2.1611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6560   -3.6076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4530   -3.6107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5926   -2.1575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7956   -2.1544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3219   -3.7475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0022   -1.3163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6024   -0.5009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 30  1  1  1  0  0  0
  1 35  1  0  0  0  0
  2 35  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  9  2  0  0  0  0
  6 49  1  0  0  0  0
  6 50  1  0  0  0  0
  6125  1  0  0  0  0
  7 51  2  0  0  0  0
  8 53  2  0  0  0  0
  9 55  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 22  1  1  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 11 56  1  6  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 12 57  1  1  0  0  0
 13 16  1  0  0  0  0
 13 18  1  0  0  0  0
 13 58  1  6  0  0  0
 14 19  1  0  0  0  0
 14 21  1  0  0  0  0
 14 59  1  6  0  0  0
 15 18  1  0  0  0  0
 15 60  1  0  0  0  0
 15 61  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 26  1  1  0  0  0
 17 19  1  0  0  0  0
 17 62  1  0  0  0  0
 17 63  1  0  0  0  0
 18 64  1  0  0  0  0
 18 65  1  0  0  0  0
 19 66  1  0  0  0  0
 19 67  1  0  0  0  0
 20 25  1  0  0  0  0
 20 68  1  0  0  0  0
 20 69  1  0  0  0  0
 21 29  1  0  0  0  0
 21 31  1  6  0  0  0
 21 70  1  0  0  0  0
 22 71  1  0  0  0  0
 22 72  1  0  0  0  0
 22 73  1  0  0  0  0
 23 25  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 74  1  0  0  0  0
 24 75  1  0  0  0  0
 25 76  1  0  0  0  0
 26 77  1  0  0  0  0
 26 78  1  0  0  0  0
 26 79  1  0  0  0  0
 27 30  1  0  0  0  0
 27 80  1  0  0  0  0
 27 81  1  0  0  0  0
 28 30  1  0  0  0  0
 28 82  1  0  0  0  0
 28 83  1  0  0  0  0
 29 32  1  0  0  0  0
 29 84  1  0  0  0  0
 29 85  1  0  0  0  0
 30 86  1  0  0  0  0
 31 87  1  0  0  0  0
 31 88  1  0  0  0  0
 31 89  1  0  0  0  0
 32 33  1  0  0  0  0
 32 90  1  0  0  0  0
 32 91  1  0  0  0  0
 33 34  1  0  0  0  0
 33 92  1  0  0  0  0
 33 93  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 34 94  1  0  0  0  0
 35 36  1  0  0  0  0
 36 39  1  0  0  0  0
 36 95  1  0  0  0  0
 36 96  1  0  0  0  0
 37 97  1  0  0  0  0
 37 98  1  0  0  0  0
 37 99  1  0  0  0  0
 38100  1  0  0  0  0
 38101  1  0  0  0  0
 38102  1  0  0  0  0
 39 40  1  0  0  0  0
 39103  1  0  0  0  0
 39104  1  0  0  0  0
 40 41  1  0  0  0  0
 40105  1  0  0  0  0
 40106  1  0  0  0  0
 41 42  1  0  0  0  0
 41107  1  0  0  0  0
 41108  1  0  0  0  0
 42 43  1  0  0  0  0
 42109  1  0  0  0  0
 42110  1  0  0  0  0
 43 44  1  0  0  0  0
 43111  1  0  0  0  0
 43112  1  0  0  0  0
 44 45  1  0  0  0  0
 44113  1  0  0  0  0
 44114  1  0  0  0  0
 45 46  1  0  0  0  0
 45115  1  0  0  0  0
 45116  1  0  0  0  0
 46 47  1  0  0  0  0
 46117  1  0  0  0  0
 46118  1  0  0  0  0
 47 48  1  0  0  0  0
 47119  1  0  0  0  0
 47120  1  0  0  0  0
 48 49  1  0  0  0  0
 48121  1  0  0  0  0
 48122  1  0  0  0  0
 49123  1  0  0  0  0
 49124  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
 51 53  1  0  0  0  0
 52 54  1  0  0  0  0
 52126  1  0  0  0  0
 53 55  1  0  0  0  0
 54 55  2  0  0  0  0
 54127  1  0  0  0  0
M  CHG  2   4  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
57370055

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1270

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
21

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/uAAAAAAAAAAAAAAAAAAAAeIAAAAwYMEAAAAAAHiB8AAAHgAUAAAADxzhlgYyyLLQRACpAyTySwCCAAQhEgAomKEodJoIYLLA0dGWJAhk0IDIyAeYyPCPgACAAAQAACDAAQQACCAAQQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 13-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]tridecanoate

> <PUBCHEM_IUPAC_CAS_NAME>
13-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]tridecanoic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 13-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]tridecanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 13-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]tridecanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
13-[(7-nitrobenzofurazan-4-yl)amino]tridecanoic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C46H72N4O5/c1-32(2)17-16-18-33(3)37-22-23-38-36-21-20-34-31-35(26-28-45(34,4)39(36)27-29-46(37,38)5)54-42(51)19-14-12-10-8-6-7-9-11-13-15-30-47-40-24-25-41(50(52)53)44-43(40)48-55-49-44/h20,24-25,32-33,35-39,47H,6-19,21-23,26-31H2,1-5H3/t33-,35+,36+,37-,38+,39+,45+,46-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QSUPZRQKEVEMCS-KLHFYLHASA-N

> <PUBCHEM_XLOGP3_AA>
14.7

> <PUBCHEM_EXACT_MASS>
760.55

> <PUBCHEM_MOLECULAR_FORMULA>
C46H72N4O5

> <PUBCHEM_MOLECULAR_WEIGHT>
761.105

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CCCCCCCCCCCCNC5=CC=C(C6=NON=C56)[N+](=O)[O-])C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)CCCCCCCCCCCCNC5=CC=C(C6=NON=C56)[N+](=O)[O-])C)C

> <PUBCHEM_CACTVS_TPSA>
123

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
760.55

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
55

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
30  1  5
10  22  5
11  56  6
12  57  5
13  58  6
14  59  6
16  26  5
21  31  6
3  7  8
3  8  8
50  51  8
50  52  8
51  53  8
52  54  8
53  55  8
54  55  8
7  51  8
8  53  8

$$$$
53394132
  -OEChem-03091715332D

127132  0     1  0  0  0  0  0999 V2000
   18.4486   -3.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5883   -1.6709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 53 55  1  0  0  0  0
 54 55  2  0  0  0  0
 54127  1  0  0  0  0
M  CHG  2   4  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
53394132

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1270

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
21

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/uAAAAAAAAAAAAAAAAAAAAeIAAAAwYMEAAAAAAHiB8AAAHgAUAAAADxzhlgYyyLLQRACpAyTySwCCAAQhEgAomKEodJoIYLLA0dGWJAhk0IDIyAeYyPCPgACAAAQAACDAAQQACCAAQQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 13-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]tridecanoate

> <PUBCHEM_IUPAC_CAS_NAME>
13-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]tridecanoic acid [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 13-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]tridecanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 13-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]tridecanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
13-[(7-nitrobenzofurazan-4-yl)amino]tridecanoic acid [17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C46H72N4O5/c1-32(2)17-16-18-33(3)37-22-23-38-36-21-20-34-31-35(26-28-45(34,4)39(36)27-29-46(37,38)5)54-42(51)19-14-12-10-8-6-7-9-11-13-15-30-47-40-24-25-41(50(52)53)44-43(40)48-55-49-44/h20,24-25,32-33,35-39,47H,6-19,21-23,26-31H2,1-5H3

> <PUBCHEM_IUPAC_INCHIKEY>
QSUPZRQKEVEMCS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
14.7

> <PUBCHEM_EXACT_MASS>
760.55

> <PUBCHEM_MOLECULAR_FORMULA>
C46H72N4O5

> <PUBCHEM_MOLECULAR_WEIGHT>
761.105

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CCCCCCCCCCCCNC5=CC=C(C6=NON=C56)[N+](=O)[O-])C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CCCCCCCCCCCCNC5=CC=C(C6=NON=C56)[N+](=O)[O-])C)C

> <PUBCHEM_CACTVS_TPSA>
123

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
760.55

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
55

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
8

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
30  1  3
10  22  3
11  17  3
12  20  3
13  18  3
14  19  3
16  26  3
21  31  3
3  7  8
3  8  8
50  51  8
50  52  8
51  53  8
52  54  8
53  55  8
54  55  8
7  51  8
8  53  8

$$$$
21141067
  -OEChem-03091715332D

 79 82  0     1  0  0  0  0  0999 V2000
    2.0000   -3.7420    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3713   -2.3774    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646   -4.1133    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -3.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7398   -1.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9931   -0.1997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9931   -1.1997    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1270   -1.6997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2610   -1.1997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9393    0.1050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1270    0.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3510   -1.7066    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9393   -1.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2610   -0.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5229   -0.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1431   -2.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2500    1.0555    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9931    0.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3430   -2.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4242   -1.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2451   -3.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3587   -0.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4076   -3.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4763   -1.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2285    1.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4679   -2.7554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5821    1.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5391    2.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5176    2.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8283    3.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359   -2.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8068    3.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1604    4.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -3.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0830   -2.0449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8664   -2.1190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9971   -0.7747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7790    0.2369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5256    0.7752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7285    0.7752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6883   -2.0713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4767   -1.8137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0490    0.3829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6504   -0.3074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9838   -1.1144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9838   -0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3611   -3.3216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7522   -2.6257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4426    1.6449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6131    0.8003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9931    1.4203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3731    0.8003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8324   -0.6758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0343   -0.6604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2475   -3.8890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9787   -0.7114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3635   -0.0866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7387   -0.7018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0103   -3.7739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8085   -3.7708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2717   -1.0851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8646   -1.7718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2490    0.6421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8423    1.1744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4667   -3.3754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0436    2.2139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1680    2.2613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1206    1.3858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5186    2.8319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9253    2.2996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5382    1.7988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1314    2.3312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0209    3.9583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6219    4.5274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7464    4.5748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6990    3.6992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9346    2.9686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4135    3.7031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6789    4.1819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 34  1  0  0  0  0
  2 34  1  0  0  0  0
  3 34  1  0  0  0  0
 26  4  1  1  0  0  0
  4 31  1  0  0  0  0
  5 31  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  1  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 35  1  6  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 36  1  1  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 37  1  6  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 10 38  1  6  0  0  0
 11 14  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 22  1  1  0  0  0
 13 15  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 21  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 25  1  0  0  0  0
 17 27  1  6  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 55  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 23 26  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 24 26  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 28  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 26 65  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 28 29  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 29 30  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 73  1  0  0  0  0
 31 34  1  0  0  0  0
 32 77  1  0  0  0  0
 32 78  1  0  0  0  0
 32 79  1  0  0  0  0
 33 74  1  0  0  0  0
 33 75  1  0  0  0  0
 33 76  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21141067

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
787

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MYAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGwAAAAAADxSggBICCAAABACIAiDSCAAAAAAgAAAACAAAAAgAAAIAAQACAAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate

> <PUBCHEM_IUPAC_CAS_NAME>
2,2,2-trifluoroacetic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-tris(fluoranyl)ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,2,2-trifluoroacetic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H45F3O2/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(34-26(33)29(30,31)32)13-15-27(20,4)25(22)14-16-28(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,27+,28-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CHGXNBNSBAPZDU-JDTILAPWSA-N

> <PUBCHEM_XLOGP3_AA>
10.2

> <PUBCHEM_EXACT_MASS>
482.337

> <PUBCHEM_MOLECULAR_FORMULA>
C29H45F3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
482.672

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C(F)(F)F)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C(F)(F)F)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
482.337

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  38  6
12  22  5
17  27  6
26  4  5
6  18  5
7  35  6
8  36  5
9  37  6

$$$$
122130076
  -OEChem-03091715332D

 91 94  0     1  0  0  0  0  0999 V2000
    7.1961   -3.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3359   -2.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5892   -0.6074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.5892   -1.6074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.7232   -2.1074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.8571   -1.6074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.5354   -0.3027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7232   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9472   -2.1143    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.5354   -1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8571   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1190   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7392   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8461    0.6478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5892    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9391   -3.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0203   -1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8412   -3.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9548   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0037   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0724   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8246    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0641   -3.1631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1782    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1352    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1138    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4244    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3320   -3.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4029    3.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7566    3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -3.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8680   -3.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.2180    4.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   15.2951    3.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0003   -2.6763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2033   -2.6733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4619   -3.9477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 23  1  1  1  0  0  0
  1 28  1  0  0  0  0
  2 28  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
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 17 21  1  0  0  0  0
 17 54  1  0  0  0  0
 17 55  1  0  0  0  0
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 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 19 59  1  0  0  0  0
 20 23  1  0  0  0  0
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 20 61  1  0  0  0  0
 21 23  1  0  0  0  0
 21 62  1  0  0  0  0
 21 63  1  0  0  0  0
 22 25  1  0  0  0  0
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 22 65  1  0  0  0  0
 23 66  1  0  0  0  0
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 24 69  1  0  0  0  0
 25 26  1  0  0  0  0
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 27 31  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 32  1  0  0  0  0
 29 75  1  0  0  0  0
 29 76  1  0  0  0  0
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 31 80  1  0  0  0  0
 31 81  1  0  0  0  0
 31 82  1  0  0  0  0
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 32 84  1  0  0  0  0
 33 34  1  0  0  0  0
 33 85  1  0  0  0  0
 33 86  1  0  0  0  0
 34 35  1  0  0  0  0
 34 87  1  0  0  0  0
 34 88  1  0  0  0  0
 35 89  1  0  0  0  0
 35 90  1  0  0  0  0
 35 91  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
122130076

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
752

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiDSCAAAAAAgAAAACAEAAAgAABIAAQACAAAEwAAIAAOIyPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexanoate

> <PUBCHEM_IUPAC_CAS_NAME>
hexanoic acid [(3S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
hexanoic acid [(3S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C33H56O2/c1-7-8-9-13-31(34)35-26-18-20-32(5)25(22-26)14-15-27-29-17-16-28(24(4)12-10-11-23(2)3)33(29,6)21-19-30(27)32/h14,23-24,26-30H,7-13,15-22H2,1-6H3/t24-,26+,27?,28-,29?,30?,32?,33?/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FPBODWXATDKICU-GTEVWSTISA-N

> <PUBCHEM_XLOGP3_AA>
11

> <PUBCHEM_EXACT_MASS>
484.428

> <PUBCHEM_MOLECULAR_FORMULA>
C33H56O2

> <PUBCHEM_MOLECULAR_WEIGHT>
484.809

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC(=O)O[C@H]1CCC2(C3CCC4([C@H](CCC4C3CC=C2C1)[C@H](C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
484.428

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  5
14  24  6
3  15  3
4  36  3
5  37  3
6  38  3
7  39  6
9  19  3

$$$$
21116710
  -OEChem-03091715332D

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    9.4285    0.3902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6304    0.4056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8436   -2.8230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5748    0.3546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9596    0.9794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3349    0.3642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6064   -2.7078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4047   -2.7048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8679   -0.0191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4608   -0.7058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8452    1.7081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4384    2.2404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0629   -2.3094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6397    3.2799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7642    3.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7168    2.4518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1147    3.8980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5214    3.3656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1343    2.8648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7276    3.3972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8385    3.9736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5308    4.0346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0096    4.7691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2751    5.2479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2180    5.5934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3425    5.6408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2951    4.7653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6024   -1.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9960   -3.4914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1901   -3.4806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 29  1  1  1  0  0  0
  1 34  1  0  0  0  0
  2 34  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7 40  1  0  0  0  0
  8 41  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 21  1  1  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 10 43  1  6  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 11 44  1  1  0  0  0
 12 15  1  0  0  0  0
 12 17  1  0  0  0  0
 12 45  1  6  0  0  0
 13 18  1  0  0  0  0
 13 20  1  0  0  0  0
 13 46  1  6  0  0  0
 14 17  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 25  1  1  0  0  0
 16 18  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 24  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 28  1  0  0  0  0
 20 30  1  6  0  0  0
 20 57  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 22 24  2  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 63  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 26 29  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 29  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 28 31  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 29 73  1  0  0  0  0
 30 74  1  0  0  0  0
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
 31 32  1  0  0  0  0
 31 77  1  0  0  0  0
 31 78  1  0  0  0  0
 32 33  1  0  0  0  0
 32 79  1  0  0  0  0
 32 80  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 33 81  1  0  0  0  0
 34 37  1  0  0  0  0
 35 82  1  0  0  0  0
 35 83  1  0  0  0  0
 35 84  1  0  0  0  0
 36 85  1  0  0  0  0
 36 86  1  0  0  0  0
 36 87  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 38 41  1  0  0  0  0
 38 88  1  0  0  0  0
 39 40  2  0  0  0  0
 39 89  1  0  0  0  0
 40 42  1  0  0  0  0
 41 42  2  0  0  0  0
 42 90  1  0  0  0  0
M  CHG  4   3  -1   4  -1   7   1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
21116710

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1040

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/OAAAAAAAAAAAAAAAAAAAAYAAAAAwYMEAAAAAAGCBAAAAHgAEAAAADxyhmAIyyIAQRACJAiTSSwCCAAAkAgAgiAEAbMoIJjKA9dmCMQBkwAEI6Ye8yPCPgAAAQAQAAADAAASACCAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,5-dinitrobenzoate

> <PUBCHEM_IUPAC_CAS_NAME>
3,5-dinitrobenzoic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,5-dinitrobenzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,5-dinitrobenzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,5-dinitrobenzoic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C34H48N2O6/c1-21(2)7-6-8-22(3)29-11-12-30-28-10-9-24-19-27(13-15-33(24,4)31(28)14-16-34(29,30)5)42-32(37)23-17-25(35(38)39)20-26(18-23)36(40)41/h9,17-18,20-22,27-31H,6-8,10-16,19H2,1-5H3/t22-,27+,28+,29-,30+,31+,33+,34-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HHGUYYDVBVJLCU-NOVKNDRCSA-N

> <PUBCHEM_XLOGP3_AA>
10.4

> <PUBCHEM_EXACT_MASS>
580.351

> <PUBCHEM_MOLECULAR_FORMULA>
C34H48N2O6

> <PUBCHEM_MOLECULAR_WEIGHT>
580.766

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C5=CC(=CC(=C5)[N+](=O)[O-])[N+](=O)[O-])C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C5=CC(=CC(=C5)[N+](=O)[O-])[N+](=O)[O-])C)C

> <PUBCHEM_CACTVS_TPSA>
118

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
580.351

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
42

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
29  1  5
10  43  6
11  44  5
12  45  6
13  46  6
15  25  5
20  30  6
37  38  8
37  39  8
38  41  8
39  40  8
40  42  8
41  42  8
9  21  5

$$$$
5386092
  -OEChem-03091715332D

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   19.5474   -0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7297    3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9326    3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6623   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3944   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976    3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006    3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450    1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 22  3  1  6  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
5386092

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1670

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
18

> <PUBCHEM_CACTVS_HBOND_DONOR>
12

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+PgAAAAAAAAAAAAAAAAAAAAAAAAAkSAAAAAAAAAAAAAAAHgAQCAAADTzxgAcCCABABgCIACDSCAAAAAAgAAAICIEAAAgbFBYAoQAiUAAH8AAPoAPI7OzOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,3R,4E,6E,8E,10E,12E,14E,16E,18S,19R,20R,21S,25R,27R,30R,31R,33S,35R,37S,38R)-3-(4-amino-3,5-dihydroxy-6-methyl-tetrahydropyran-2-yl)oxy-19,25,27,30,31,33,35,37-octahydroxy-18,20,21-trimethyl-23-oxo-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,3R,4E,6E,8E,10E,12E,14E,16E,18S,19R,20R,21S,25R,27R,30R,31R,33S,35R,37S,38R)-3-[(4-amino-3,5-dihydroxy-6-methyl-2-oxanyl)oxy]-19,25,27,30,31,33,35,37-octahydroxy-18,20,21-trimethyl-23-oxo-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(1S,3R,4E,6E,8E,10E,12E,14E,16E,18S,19R,20R,21S,25R,27R,30R,31R,33S,35R,37S,38R)-3-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-19,25,27,30,31,33,35,37-octahydroxy-18,20,21-trimethyl-23-oxo-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,3R,4E,6E,8E,10E,12E,14E,16E,18S,19R,20R,21S,25R,27R,30R,31R,33S,35R,37S,38R)-3-[4-azanyl-6-methyl-3,5-bis(oxidanyl)oxan-2-yl]oxy-18,20,21-trimethyl-19,25,27,30,31,33,35,37-octakis(oxidanyl)-23-oxidanylidene-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,3R,4E,6E,8E,10E,12E,14E,16E,18S,19R,20R,21S,25R,27R,30R,31R,33S,35R,37S,38R)-3-(4-amino-3,5-dihydroxy-6-methyl-tetrahydropyran-2-yl)oxy-19,25,27,30,31,33,35,37-octahydroxy-23-keto-18,20,21-trimethyl-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C47H73NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-33(51)22-36(53)35(52)20-19-31(49)21-32(50)23-39(55)62-29(3)28(2)42(27)56/h5-18,27-38,40-44,46,49-54,56-58,61H,19-26,48H2,1-4H3,(H,59,60)/b6-5+,9-7+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28-,29-,30?,31+,32+,33-,34-,35+,36+,37-,38-,40+,41?,42+,43?,44?,46?,47+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
APKFDSVGJQXUKY-UPWJBAEMSA-N

> <PUBCHEM_XLOGP3_AA>
0

> <PUBCHEM_EXACT_MASS>
923.488

> <PUBCHEM_MOLECULAR_FORMULA>
C47H73NO17

> <PUBCHEM_MOLECULAR_WEIGHT>
924.091

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C=CC=CC=CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC(C(CCC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@@H](C[C@H]2[C@@H]([C@H](C[C@](O2)(C[C@H](C[C@H]([C@@H](CC[C@H](C[C@H](CC(=O)O[C@H]([C@@H]([C@@H]1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O

> <PUBCHEM_CACTVS_TPSA>
320

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
923.488

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
65

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
14

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
7

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
31  10  5
34  11  3
36  12  5
42  13  5
44  14  5
48  16  5
33  18  3
19  2  5
20  66  5
21  28  5
22  3  6
35  39  3
27  4  5
30  4  3
47  53  6
49  54  6
50  55  6
26  6  5
32  9  3

$$$$
12474386
  -OEChem-03091715332D

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    4.5923   -3.5023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9854   -1.4500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.1193   -1.9500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2533   -1.4500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9316   -0.1452    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.1193    0.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3433   -1.9568    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    9.1354   -2.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2422    0.8053    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.9854    0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3353   -2.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4165   -1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2374   -3.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3510   -0.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3998   -3.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4686   -1.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4602   -3.0056    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.2207    1.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5744    1.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5314    1.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5099    2.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -2.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8206    3.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2248   -3.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2315   -2.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3608   -3.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3674   -1.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7991    3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1527    3.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6712    3.9316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 27  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  2 22  1  0  0  0  0
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 15 52  1  0  0  0  0
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 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 54  1  0  0  0  0
 17 55  1  0  0  0  0
 18 56  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 19 59  1  0  0  0  0
 20 22  1  0  0  0  0
 20 60  1  0  0  0  0
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 21 22  1  0  0  0  0
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 21 63  1  0  0  0  0
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 25 71  1  0  0  0  0
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 34 94  1  0  0  0  0
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 35 91  1  0  0  0  0
 35 92  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12474386

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
775

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8IAgAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGhAAAEAADxSgoAJCAAAAAAGAAiBCAAAAAAAgAAAACAAAAAgAAAIAAQAAAAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
tert-butyl-[[17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethyl-silane

> <PUBCHEM_IUPAC_CAS_NAME>
tert-butyl-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane

> <PUBCHEM_IUPAC_NAME>
tert-butyl-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
tert-butyl-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethyl-silane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
tert-butyl-[[17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethyl-silane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C33H60OSi/c1-23(2)12-11-13-24(3)28-16-17-29-27-15-14-25-22-26(34-35(9,10)31(4,5)6)18-20-32(25,7)30(27)19-21-33(28,29)8/h14,23-24,26-30H,11-13,15-22H2,1-10H3

> <PUBCHEM_IUPAC_INCHIKEY>
CXIGRSVIJKSIQL-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
500.441

> <PUBCHEM_MOLECULAR_FORMULA>
C33H60OSi

> <PUBCHEM_MOLECULAR_WEIGHT>
500.927

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O[Si](C)(C)C(C)(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O[Si](C)(C)C(C)(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
9.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
500.441

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
8

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  24  3
22  2  3
3  15  3
4  10  3
5  13  3
6  11  3
7  12  3
9  19  3

$$$$
520912
  -OEChem-03091715332D

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   14.4746    4.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 34 85  1  0  0  0  0
 34 86  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
520912

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
741

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiBCCAAAAAAgAAAACAAAAAgQAAIAAQAgAAAEwAAMAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] propyl carbonate

> <PUBCHEM_IUPAC_CAS_NAME>
carbonic acid [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] propyl ester

> <PUBCHEM_IUPAC_NAME>
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] propyl carbonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] propyl carbonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
carbonic acid [17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] propyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C31H52O3/c1-7-19-33-29(32)34-24-15-17-30(5)23(20-24)11-12-25-27-14-13-26(22(4)10-8-9-21(2)3)31(27,6)18-16-28(25)30/h11,21-22,24-28H,7-10,12-20H2,1-6H3

> <PUBCHEM_IUPAC_INCHIKEY>
HDCRAXGDAFODLS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
10.4

> <PUBCHEM_EXACT_MASS>
472.392

> <PUBCHEM_MOLECULAR_FORMULA>
C31H52O3

> <PUBCHEM_MOLECULAR_WEIGHT>
472.754

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCOC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCOC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
35.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
472.392

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
8

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
24  1  3
10  20  3
15  25  3
4  16  3
5  11  3
6  14  3
7  12  3
8  13  3

$$$$
196923
  -OEChem-03091715332D

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 10112  1  0  0  0  0
 11 42  1  0  0  0  0
 11 47  1  0  0  0  0
 11101  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 13 50  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 14 51  1  0  0  0  0
 15 18  1  0  0  0  0
 15 20  1  0  0  0  0
 15 52  1  0  0  0  0
 16 21  1  0  0  0  0
 16 23  1  0  0  0  0
 16 53  1  0  0  0  0
 17 20  1  0  0  0  0
 17 54  1  0  0  0  0
 17 55  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  0  0  0  0
 18 28  1  0  0  0  0
 19 21  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 22 27  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 23 31  1  0  0  0  0
 23 33  1  0  0  0  0
 23 64  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 24 67  1  0  0  0  0
 25 27  2  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 27 70  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 29 32  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 30 32  1  0  0  0  0
 30 76  1  0  0  0  0
 30 77  1  0  0  0  0
 31 34  1  0  0  0  0
 31 78  1  0  0  0  0
 31 79  1  0  0  0  0
 32 80  1  0  0  0  0
 33 81  1  0  0  0  0
 33 82  1  0  0  0  0
 33 83  1  0  0  0  0
 34 35  1  0  0  0  0
 34 84  1  0  0  0  0
 34 85  1  0  0  0  0
 35 37  1  0  0  0  0
 35 86  1  0  0  0  0
 35 87  1  0  0  0  0
 36 38  1  0  0  0  0
 36 40  1  0  0  0  0
 37 43  1  0  0  0  0
 37 44  1  0  0  0  0
 37 88  1  0  0  0  0
 38 39  1  0  0  0  0
 38 89  1  0  0  0  0
 39 42  1  0  0  0  0
 39 90  1  0  0  0  0
 41 42  1  0  0  0  0
 41 45  1  0  0  0  0
 41 91  1  0  0  0  0
 42 92  1  0  0  0  0
 43 93  1  0  0  0  0
 43 94  1  0  0  0  0
 43 95  1  0  0  0  0
 44 96  1  0  0  0  0
 44 97  1  0  0  0  0
 44 98  1  0  0  0  0
 45 46  1  0  0  0  0
 45 99  1  0  0  0  0
 46 48  1  0  0  0  0
 46104  1  0  0  0  0
 47 49  1  0  0  0  0
 48106  1  0  0  0  0
 48107  1  0  0  0  0
 49109  1  0  0  0  0
 49110  1  0  0  0  0
 49111  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
196923

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1230

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+PAAAAAAAAAAAAAAAAAAAAYAAAAA0YIEAAAAAAGCAAAAAHgAQCAAADzzhgAYCCALABgCIAiHSGAIAAAAgAAAACIFIAAgTEBYAgQQnQAAH9gCfAAP6+f+fgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-acetamido-2-[[17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxy-6-(1,2,3-trihydroxypropyl)tetrahydropyran-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
5-acetamido-2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxy-6-(1,2,3-trihydroxypropyl)-2-oxanecarboxylic acid

> <PUBCHEM_IUPAC_NAME>
5-acetamido-2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-acetamido-2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-bis(oxidanyl)-6-[1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-acetamido-2-[[17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxy-6-(1,2,3-trihydroxypropyl)tetrahydropyran-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C38H63NO10/c1-20(2)8-7-9-21(3)26-12-13-27-25-11-10-23-18-24(14-16-36(23,5)28(25)15-17-37(26,27)6)48-38(35(46)47)34(45)32(44)30(39-22(4)41)33(49-38)31(43)29(42)19-40/h10,20-21,24-34,40,42-45H,7-9,11-19H2,1-6H3,(H,39,41)(H,46,47)

> <PUBCHEM_IUPAC_INCHIKEY>
UDPJDRACLCLYJE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.6

> <PUBCHEM_EXACT_MASS>
693.445

> <PUBCHEM_MOLECULAR_FORMULA>
C38H63NO10

> <PUBCHEM_MOLECULAR_WEIGHT>
693.919

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5(C(C(C(C(O5)C(C(CO)O)O)NC(=O)C)O)O)C(=O)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5(C(C(C(C(O5)C(C(CO)O)O)NC(=O)C)O)O)C(=O)O)C)C

> <PUBCHEM_CACTVS_TPSA>
186

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
693.445

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
49

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
15

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
32  1  3
42  11  3
12  24  3
13  19  3
14  22  3
15  20  3
16  21  3
18  28  3
41  2  3
23  33  3
38  3  3
36  40  3
39  4  3
45  7  3
46  8  3

$$$$
71312913
  -OEChem-03091715332D

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 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
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 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 24  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 24  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 23 26  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 63  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 26 27  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 28  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 71  1  0  0  0  0
 29 32  1  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 31 74  1  0  0  0  0
 31 75  1  0  0  0  0
 31 76  1  0  0  0  0
 32 77  1  0  0  0  0
 32 78  1  0  0  0  0
 32 79  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71312913

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
713

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICCAAABgCIAiDSCAAAAAAgAAAACAAAAAgAEAIAAQACQAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3R,8S,9S,10R,13R,14S,17R)-17-[(1R)-6-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(3R,8S,9S,10R,13R,14S,17R)-17-[(2R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3R,8S,9S,10R,13R,14S,17R)-17-[(2R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-7-oxidanyl-heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(3R,8S,9S,10R,13R,14S,17R)-17-[(1R)-6-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H48O3/c1-19(18-30)7-6-8-20(2)25-11-12-26-24-10-9-22-17-23(32-21(3)31)13-15-28(22,4)27(24)14-16-29(25,26)5/h9,19-20,23-27,30H,6-8,10-18H2,1-5H3/t19?,20-,23-,24+,25-,26+,27+,28+,29-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JDAZPBATUQHQGW-ZDOQTMCWSA-N

> <PUBCHEM_XLOGP3_AA>
7.7

> <PUBCHEM_EXACT_MASS>
444.36

> <PUBCHEM_MOLECULAR_FORMULA>
C29H48O3

> <PUBCHEM_MOLECULAR_WEIGHT>
444.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)C)C)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)CO)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@H](C4)OC(=O)C)C)C

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
444.36

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
24  1  6
10  20  5
15  25  6
28  31  3
4  16  5
5  33  6
6  34  5
7  35  6
8  36  6

$$$$
66995324
  -OEChem-03091715332D

 74 77  0     1  0  0  0  0  0999 V2000
    2.5357   -4.0972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -1.0448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -2.0448    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -2.5448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -2.0448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750   -0.7401    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -2.5517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -2.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -1.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -1.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -3.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    0.2104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -0.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -3.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -1.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -4.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -1.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -4.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -2.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    0.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -3.6005    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.5179    0.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    1.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    1.5734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    2.5239    0.0000 C   1  0  0  0  0  0  0  0  0  0  0  0
   11.7309    3.5234    0.0000 C   1  0  0  0  0  0  0  0  0  0  0  0
   12.7146    2.2132    0.0000 C   1  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -2.8901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -2.9642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -1.6198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7148   -0.6082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -2.9165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -2.6588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847   -0.4622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -1.1525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -1.9596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -1.1301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -4.1667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -3.4708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783    0.7997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488   -0.0448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.5752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088   -0.0448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -1.5209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -1.5056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -4.7341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -1.5565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993   -0.9317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -1.5469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -4.6190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -4.6159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -1.9303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -2.6169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848   -0.2030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    0.3293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -4.2205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    1.3688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    1.4162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    0.5407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    1.9868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    1.4545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.7851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4739    0.9537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0672    1.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1747    2.7165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3039    2.0206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5219    1.6239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0971    2.7011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7103    4.1430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3505    3.5439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1112    3.5028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 65  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  1  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 29  1  6  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 30  1  1  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 31  1  6  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 32  1  6  0  0  0
  7 10  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  1  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 17  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 21  1  0  0  0  0
 13 23  1  6  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 22  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 22  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 24  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 25  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 25 26  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 68  1  0  0  0  0
 27 72  1  0  0  0  0
 27 73  1  0  0  0  0
 27 74  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
M  ISO  3  26  13  27  13  28  13
M  END
> <PUBCHEM_COMPOUND_CID>
66995324

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
591

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21?,22+,23-,24+,25+,26+,27-/m1/s1/i1+1,2+1,18+1

> <PUBCHEM_IUPAC_INCHIKEY>
HVYWMOMLDIMFJA-GZKKNSGCSA-N

> <PUBCHEM_XLOGP3>
8.7

> <PUBCHEM_EXACT_MASS>
389.365

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O

> <PUBCHEM_MOLECULAR_WEIGHT>
389.641

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCC[13CH]([13CH3])[13CH3])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCC(C4)O)C)C

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
389.365

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
3

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
22  1  3
13  23  6
2  14  5
3  29  6
4  30  5
5  31  6
6  32  6
8  18  5

$$$$
66969057
  -OEChem-03091715332D

 97 99  0     1  0  0  0  0  0999 V2000
    8.0169    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    5.7280    3.4212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8678    4.9246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960    3.4279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3998    3.9379    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.1211    6.4736    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1211    5.4736    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2551    4.9736    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3890    5.4736    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0673    6.7783    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2551    6.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4790    4.9667    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0673    5.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3890    6.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6509    5.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2711    3.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3780    7.7288    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1211    7.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4710    3.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5522    5.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3731    3.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4867    5.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5356    3.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6043    5.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3565    7.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5959    3.9179    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.7101    8.4731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6671    8.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6456    9.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9563   10.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8639    3.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9348   10.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2885   10.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1319    3.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2639    3.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    4.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8965    3.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9032    4.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2110    4.6283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9944    4.5542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1252    5.8986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9070    6.9102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6536    7.4485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8565    7.4485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8163    4.6019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6047    4.8596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1770    7.0562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7784    6.3659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1118    5.5588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1118    6.3883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4891    3.3517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8803    4.0476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5706    8.3181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7411    7.4736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1211    8.0936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5011    7.4736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9604    5.9974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1623    6.0128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3755    2.7843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1067    5.9619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4915    6.5867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8668    5.9715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1383    2.8994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9365    2.9025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3998    5.5881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9926    4.9015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3770    7.3154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9703    7.8477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0608    4.2310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1716    8.8872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2961    8.9346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2487    8.0591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6466    9.5052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0533    8.9729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6662    8.4721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2595    9.0044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1489   10.6316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7499   11.2007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8744   11.2481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0627    9.6418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5415   10.3764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8070   10.8552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8270   10.3725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9936    2.8079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5322    4.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7352    4.4077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8636    2.9612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6606    2.9581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8478    4.9770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2237    3.9055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3608    3.3859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5844    2.5381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4322    2.7618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4389    4.4899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    5.3378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3674    5.1141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 26  1  0  0  0  0
  2 31  1  0  0  0  0
  3 31  2  0  0  0  0
  4 31  1  0  0  0  0
  4 34  1  0  0  0  0
  4 84  1  0  0  0  0
  5 35  1  0  0  0  0
  5 36  1  0  0  0  0
  5 37  1  0  0  0  0
  5 38  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  1  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 39  1  6  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 40  1  1  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 41  1  6  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 10 42  1  6  0  0  0
 11 14  1  0  0  0  0
 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 22  1  1  0  0  0
 13 15  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 21  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 17 25  1  0  0  0  0
 17 27  1  6  0  0  0
 17 53  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 19 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 23 26  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 24 26  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 25 28  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 26 69  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 27 72  1  0  0  0  0
 28 29  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
 29 30  1  0  0  0  0
 29 75  1  0  0  0  0
 29 76  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 77  1  0  0  0  0
 32 80  1  0  0  0  0
 32 81  1  0  0  0  0
 32 82  1  0  0  0  0
 33 78  1  0  0  0  0
 33 79  1  0  0  0  0
 33 83  1  0  0  0  0
 34 35  1  0  0  0  0
 34 85  1  0  0  0  0
 34 86  1  0  0  0  0
 35 87  1  0  0  0  0
 35 88  1  0  0  0  0
 36 89  1  0  0  0  0
 36 90  1  0  0  0  0
 36 91  1  0  0  0  0
 37 92  1  0  0  0  0
 37 93  1  0  0  0  0
 37 94  1  0  0  0  0
 38 95  1  0  0  0  0
 38 96  1  0  0  0  0
 38 97  1  0  0  0  0
M  CHG  2   1  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
66969057

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
829

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/MAAEAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAHgAQAAAADxThgAYCCAPABACIAiBCGAAAAAAgAAAACIAIAAkAQAIAAQAYAAAE1gAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[[(8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]ethyl-trimethyl-ammonium;chloride

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-oxomethyl]amino]ethyl-trimethylammonium;chloride

> <PUBCHEM_IUPAC_NAME>
2-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]ethyl-trimethylazanium;chloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]ethyl-trimethyl-azanium;chloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[(8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]ethyl-trimethyl-ammonium;chloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C33H58N2O2.ClH/c1-23(2)10-9-11-24(3)28-14-15-29-27-13-12-25-22-26(37-31(36)34-20-21-35(6,7)8)16-18-32(25,4)30(27)17-19-33(28,29)5;/h12,23-24,26-30H,9-11,13-22H2,1-8H3;1H/t24-,26?,27+,28-,29+,30+,32+,33-;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
UFMOADAXWLIUIK-VDBPPDKRSA-N

> <PUBCHEM_EXACT_MASS>
550.427

> <PUBCHEM_MOLECULAR_FORMULA>
C33H59ClN2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
551.297

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)NCC[N+](C)(C)C)C)C.[Cl-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCC(C4)OC(=O)NCC[N+](C)(C)C)C)C.[Cl-]

> <PUBCHEM_CACTVS_TPSA>
38.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
550.427

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  42  6
12  22  5
17  27  6
26  2  3
6  18  5
7  39  6
8  40  5
9  41  6

$$$$
13873485
  -OEChem-03091715332D

 80 83  0     1  0  0  0  0  0999 V2000
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    7.3931   -1.8776    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    6.4831   -2.3844    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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   10.6550   -1.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2752   -3.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3820    0.3777    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    4.6084   -2.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6000   -3.4332    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.7142    1.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6712    1.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6497    1.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9603    2.6912    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    2.0000   -3.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1907   -2.4941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6838   -0.4767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6576    0.0974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6087   -2.4915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1810   -0.2950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3795   -4.5668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1108   -1.3892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4956   -0.7645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1423   -4.4517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9406   -4.4486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4038   -1.7630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9967   -2.4497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3811   -0.0358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9743    0.4965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0648   -3.1202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1756    1.5360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3001    1.5834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2527    0.7079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6506    2.1541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0574    1.6218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6702    1.1210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2635    1.6533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1530    3.2805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9594    2.2777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5527    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7540    3.8495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8784    3.8969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8310    3.0214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -3.3851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -4.2312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -4.4614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8562    3.9758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 29  1  0  0  0  0
  2 29  2  0  0  0  0
  3 30  1  0  0  0  0
  3 80  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 34  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 35  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 36  1  0  0  0  0
  9 12  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 19  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 23  1  0  0  0  0
 15 25  1  0  0  0  0
 15 47  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 24  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 24  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 23 26  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 63  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 26 27  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 28  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 71  1  0  0  0  0
 29 32  1  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 31 74  1  0  0  0  0
 31 75  1  0  0  0  0
 31 76  1  0  0  0  0
 32 77  1  0  0  0  0
 32 78  1  0  0  0  0
 32 79  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13873485

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
713

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICCAAABgCIAiDSCAAAAAAgAAAACAAAAAgAEAIAAQACQAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[17-(6-hydroxy-1,5-dimethyl-hexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [17-(7-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[17-(7-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[10,13-dimethyl-17-(6-methyl-7-oxidanyl-heptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [17-(6-hydroxy-1,5-dimethyl-hexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H48O3/c1-19(18-30)7-6-8-20(2)25-11-12-26-24-10-9-22-17-23(32-21(3)31)13-15-28(22,4)27(24)14-16-29(25,26)5/h9,19-20,23-27,30H,6-8,10-18H2,1-5H3

> <PUBCHEM_IUPAC_INCHIKEY>
JDAZPBATUQHQGW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
7.7

> <PUBCHEM_EXACT_MASS>
444.36

> <PUBCHEM_MOLECULAR_FORMULA>
C29H48O3

> <PUBCHEM_MOLECULAR_WEIGHT>
444.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)C)C)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)C)C)CO

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
444.36

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
9

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
24  1  3
10  20  3
15  25  3
28  31  3
4  16  3
5  11  3
6  14  3
7  12  3
8  13  3

$$$$
11003580
  -OEChem-03091715332D

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 20 22  1  0  0  0  0
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 20 56  1  0  0  0  0
 21 24  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 25  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
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 26 27  1  0  0  0  0
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 27 71  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11003580

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
591

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3R,8R,9R,10S,13S,14R,17S)-17-[(1S)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(3R,8R,9R,10S,13S,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
(3R,8R,9R,10S,13S,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3R,8R,9R,10S,13S,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3R,8R,9R,10S,13S,14R,17S)-17-[(1S)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HVYWMOMLDIMFJA-HFRBDLMJSA-N

> <PUBCHEM_XLOGP3>
8.7

> <PUBCHEM_EXACT_MASS>
386.355

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O

> <PUBCHEM_MOLECULAR_WEIGHT>
386.664

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H](CCCC(C)C)[C@@H]1CC[C@H]2[C@]1(CC[C@@H]3[C@@H]2CC=C4[C@]3(CC[C@H](C4)O)C)C

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
386.355

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
22  1  6
13  23  5
2  14  6
3  29  5
4  30  6
5  31  5
6  32  5
8  18  6

$$$$
6427761
  -OEChem-03091715332D

 98102  0     1  0  0  0  0  0999 V2000
    3.1639   -2.6064    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    4.0280   -3.1097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4211   -0.0574    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4211   -1.0574    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.5551   -1.5574    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6890   -1.0574    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.7790   -1.5642    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3673    0.2474    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.7710   -2.6058    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.5551    0.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6890   -0.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3673   -1.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5711   -2.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9509   -0.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -3.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8356   -3.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6780    1.1979    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.7868   -0.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9043   -1.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8960   -2.6130    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6565    1.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0101    1.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9671    2.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6673   -1.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1866   -2.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9522   -3.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9457    2.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0010   -0.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0859   -1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2563    3.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6928   -4.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2348    3.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5885    4.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5110   -1.9026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2944   -1.9767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4252   -0.6324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2070    0.3793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1163   -1.9290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9047   -1.6713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7892   -3.1793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1803   -2.4834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4118   -0.9721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4118   -0.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2758   -3.6026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0741   -3.5995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2604   -0.5335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4623   -0.5181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0411    0.9426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4211    1.5627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8011    0.9426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4383   -3.6315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2366   -3.6284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9420    2.0058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4067   -0.5690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7915    0.0558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2927   -1.6294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3608   -2.2999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6770    0.7845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2703    1.3168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5961    2.4037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5487    1.5281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9466    2.9743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3533    2.4420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1674   -2.1086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0839   -1.2831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5666   -2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1194   -3.0110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4931   -3.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9662    1.9412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5595    2.4735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5040   -0.6340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6931   -0.4584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8966   -0.8094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4789   -1.5263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6496    3.3835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8107   -3.2986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4096   -4.0784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1893   -4.4794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2762   -4.7148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1520   -4.6723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1094   -3.7965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3627    3.1109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8415    3.8454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1070    4.3243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0499    4.6697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1744    4.7172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1270    3.8416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
 22  2  1  6  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 17  1  1  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 37  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 38  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 39  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 20  1  1  0  0  0
  8 14  1  0  0  0  0
  8 19  1  0  0  0  0
  8 40  1  0  0  0  0
  9 15  1  0  0  0  0
  9 18  1  0  0  0  0
  9 41  1  0  0  0  0
 10 11  1  0  0  0  0
 10 42  1  0  0  0  0
 10 43  1  0  0  0  0
 11 44  1  0  0  0  0
 11 45  1  0  0  0  0
 12 14  1  0  0  0  0
 12 46  1  0  0  0  0
 12 47  1  0  0  0  0
 13 15  1  0  0  0  0
 13 48  1  0  0  0  0
 13 49  1  0  0  0  0
 14 50  1  0  0  0  0
 14 51  1  0  0  0  0
 15 52  1  0  0  0  0
 15 53  1  0  0  0  0
 16 21  1  0  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
 17 58  1  0  0  0  0
 18 22  1  0  0  0  0
 18 59  1  0  0  0  0
 18 60  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 61  1  0  0  0  0
 20 62  1  0  0  0  0
 20 63  1  0  0  0  0
 20 64  1  0  0  0  0
 21 22  1  0  0  0  0
 21 65  1  0  0  0  0
 21 66  1  0  0  0  0
 22 67  1  0  0  0  0
 23 25  1  0  0  0  0
 23 68  1  0  0  0  0
 23 69  1  0  0  0  0
 24 70  1  0  0  0  0
 24 71  1  0  0  0  0
 24 72  1  0  0  0  0
 25 29  1  0  0  0  0
 25 73  1  0  0  0  0
 25 74  1  0  0  0  0
 26 30  1  0  0  0  0
 26 75  1  0  0  0  0
 26 76  1  0  0  0  0
 27 31  1  0  0  0  0
 27 77  1  0  0  0  0
 27 78  1  0  0  0  0
 28 33  1  0  0  0  0
 28 34  1  0  0  0  0
 28 79  1  0  0  0  0
 29 32  1  0  0  0  0
 29 80  1  0  0  0  0
 29 81  1  0  0  0  0
 30 31  1  0  0  0  0
 30 82  1  0  0  0  0
 30 83  1  0  0  0  0
 31 84  1  0  0  0  0
 31 85  1  0  0  0  0
 32 35  1  0  0  0  0
 32 36  1  0  0  0  0
 32 86  1  0  0  0  0
 33 87  1  0  0  0  0
 33 88  1  0  0  0  0
 33 89  1  0  0  0  0
 34 90  1  0  0  0  0
 34 91  1  0  0  0  0
 34 92  1  0  0  0  0
 35 93  1  0  0  0  0
 35 94  1  0  0  0  0
 35 95  1  0  0  0  0
 36 96  1  0  0  0  0
 36 97  1  0  0  0  0
 36 98  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6427761

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
740

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8IAgAAAAAAAAAAAAAAAAAAaIAAAAwYMAAAAAAAGDAAAAAGhAAAEAADxSgoAJCAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAEAAAAAAGAwPAPgAAAAAAAAADAAAYAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[[(3R,10S,13R)-17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-1-isopropyl-silolane

> <PUBCHEM_IUPAC_CAS_NAME>
1-[[(3R,10S,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-1-propan-2-ylsilolane

> <PUBCHEM_IUPAC_NAME>
1-[[(3R,10S,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-1-propan-2-ylsilolane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[[(3R,10S,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-1-propan-2-yl-silolane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[[(3R,10S,13R)-17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-1-isopropyl-silolane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C34H62OSi/c1-24(2)11-10-12-26(5)30-15-16-31-29-14-13-27-23-28(35-36(25(3)4)21-8-9-22-36)17-19-33(27,6)32(29)18-20-34(30,31)7/h24-32H,8-23H2,1-7H3/t26?,27?,28-,29?,30?,31?,32?,33+,34-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
AVIINFKXHKQGMN-NDBFVOFLSA-N

> <PUBCHEM_EXACT_MASS>
514.457

> <PUBCHEM_MOLECULAR_FORMULA>
C34H62OSi

> <PUBCHEM_MOLECULAR_WEIGHT>
514.954

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O[Si]5(CCCC5)C(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCCC(C)C1CCC2[C@@]1(CCC3C2CCC4[C@@]3(CC[C@H](C4)O[Si]5(CCCC5)C(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
9.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
514.457

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
6

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
19  61  3
22  2  6
3  17  5
4  37  3
5  38  3
6  39  3
7  20  5
8  40  3
9  41  3

$$$$
91748766
  -OEChem-03091715332D

 82 85  0     1  0  0  0  0  0999 V2000
    2.8680   -3.1564    0.0000 Si  0  4  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251   -0.6074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.1251   -1.6074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2591   -2.1074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3931   -1.6074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.0713   -0.3027    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2591   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4831   -2.1143    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.0713   -1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6550   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2752   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3820    0.6478    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.1251    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4750   -3.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3771   -3.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5562   -1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4908   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3605    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5396   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7142    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -3.1631    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6712    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6497    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9603    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9388    3.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2925    3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -2.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1907   -2.2240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7984   -2.4133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9300   -1.2974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6838   -0.2065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6576    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8606    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8203   -2.4791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6087   -2.2214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1810   -0.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7825   -0.7151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1158   -1.5222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1158   -0.6927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4932   -3.7293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8843   -3.0334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5746    1.2371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7451    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251    1.0126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5051    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9798   -4.1527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7781   -4.1496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9644   -1.0835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1663   -1.0682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1108   -1.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4956   -0.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8708   -1.1095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4038   -1.4929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9967   -2.1795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3811    0.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9743    0.7667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5420   -4.3256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1756    1.8062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3001    1.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2527    0.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0648   -2.8500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6506    2.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0574    1.8919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6702    1.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2635    1.9234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1530    3.5506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0667    2.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5455    3.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8110    3.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7540    4.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8784    4.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8310    3.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4918   -2.1588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742   -1.5364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518   -2.1540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -3.1150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -3.9610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -4.1912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
 24  2  1  1  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 32  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 33  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 34  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 35  1  0  0  0  0
  8 11  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 17  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 21  1  0  0  0  0
 14 23  1  0  0  0  0
 14 46  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  2  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 20  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 24  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 25  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 22 24  1  0  0  0  0
 22 61  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 24 65  1  0  0  0  0
 25 26  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 27  1  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 70  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 29 76  1  0  0  0  0
 30 80  1  0  0  0  0
 30 81  1  0  0  0  0
 30 82  1  0  0  0  0
 31 77  1  0  0  0  0
 31 78  1  0  0  0  0
 31 79  1  0  0  0  0
M  RAD  1   1   2
M  END
> <PUBCHEM_COMPOUND_CID>
91748766

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
653

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAgAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGhAAAEAADxSggAJCAAAAAAGAAiBCAAAAAAAgAAAACAAAAAgABAIAAQAAEAAEgAAIAAOAwPAPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S)-17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-dimethyl-silicon

> <PUBCHEM_IUPAC_CAS_NAME>
[(3S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-dimethylsilicon

> <PUBCHEM_IUPAC_NAME>
[(3S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-dimethylsilicon

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-dimethyl-silicon

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(3S)-17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-dimethyl-silicon

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H51OSi/c1-20(2)9-8-10-21(3)25-13-14-26-24-12-11-22-19-23(30-31(6)7)15-17-28(22,4)27(24)16-18-29(25,26)5/h19-21,23-27H,8-18H2,1-7H3/t21?,23-,24?,25?,26?,27?,28?,29?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LERHTYBSWGPGBM-CFABSQMGSA-N

> <PUBCHEM_EXACT_MASS>
443.371

> <PUBCHEM_MOLECULAR_FORMULA>
C29H51OSi

> <PUBCHEM_MOLECULAR_WEIGHT>
443.811

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4=CC(CCC34C)O[Si](C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4=C[C@H](CCC34C)O[Si](C)C)C

> <PUBCHEM_CACTVS_TPSA>
9.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
443.371

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
7

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  23  3
24  2  5
3  15  3
4  10  3
5  13  3
6  11  3
7  12  3
9  19  3

$$$$
6437872
  -OEChem-03091715332D

 33 34  0     0  0  0  0  0  0999 V2000
    5.4641   -3.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  2 26  1  0  0  0  0
  3 12  1  0  0  0  0
  3 18  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 13  1  0  0  0  0
  9 22  1  0  0  0  0
 10 14  2  0  0  0  0
 10 23  1  0  0  0  0
 11 16  2  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  2  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 16 18  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6437872

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
270

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzAAAAEAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHABQAAABrADBGgQ+gJLIEACgAjBnRACCgCAxAiQI2KA4ZLgIIOLAkZGEIAhgkADIyhcQgMAOAgAAAAAAAAAEAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-3-(4-bromophenyl)-N-methyl-3-(3-pyridyl)prop-2-en-1-amine

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-(4-bromophenyl)-N-methyl-3-(3-pyridinyl)-2-propen-1-amine

> <PUBCHEM_IUPAC_NAME>
(E)-3-(4-bromophenyl)-N-methyl-3-pyridin-3-ylprop-2-en-1-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-3-(4-bromophenyl)-N-methyl-3-pyridin-3-yl-prop-2-en-1-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(E)-3-(4-bromophenyl)-3-(3-pyridyl)allyl]-methyl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H15BrN2/c1-17-10-8-15(13-3-2-9-18-11-13)12-4-6-14(16)7-5-12/h2-9,11,17H,10H2,1H3/b15-8+

> <PUBCHEM_IUPAC_INCHIKEY>
AZFZKANGXPSDEA-OVCLIPMQSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
302.042

> <PUBCHEM_MOLECULAR_FORMULA>
C15H15BrN2

> <PUBCHEM_MOLECULAR_WEIGHT>
303.203

> <PUBCHEM_OPENEYE_CAN_SMILES>
CNCC=C(C1=CC=C(C=C1)Br)C2=CN=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CNC/C=C(\C1=CC=C(C=C1)Br)/C2=CN=CC=C2

> <PUBCHEM_CACTVS_TPSA>
24.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
302.042

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  14  8
11  16  8
13  15  8
14  15  8
16  18  8
3  12  8
3  18  8
5  10  8
5  9  8
6  11  8
6  12  8
9  13  8

$$$$
101609555
  -OEChem-03091715332D

 77 80  0     1  0  0  0  0  0999 V2000
    4.2678   -3.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -3.6531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4075   -2.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -3.1564    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.6609   -0.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6609   -1.6074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7948   -2.1074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -1.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6071   -0.3027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7948   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0188   -2.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6071   -1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1907   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8109   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9177    0.6478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6609    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0108   -3.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0920   -1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9129   -3.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0265   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0754   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1441   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8962    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1357   -3.1631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2499    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2069    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1854    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4961    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4746    3.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8282    3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7508   -2.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5342   -2.5267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6649   -1.1824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4468   -0.1708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1934    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3963    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3560   -2.4791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1445   -2.2214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7168   -0.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3182   -0.7151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6516   -1.5222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6516   -0.6927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0289   -3.7293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4200   -3.0334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3111    0.5200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2809    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6609    1.0126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0409    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5002   -1.0835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7020   -1.0682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9152   -4.2967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6465   -1.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0313   -0.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4065   -1.1095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6780   -4.1816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4763   -4.1785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9395   -1.4929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5324   -2.1795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9168    0.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5101    0.7667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1345   -3.7831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7114    1.8062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8358    1.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7884    0.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1863    2.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5931    1.8919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2060    1.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7992    1.9234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6887    3.5506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2897    4.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4142    4.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3668    3.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6024    2.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0813    3.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3467    3.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
 25  1  1  1  0  0  0
  2  4  1  0  0  0  0
  2 77  1  0  0  0  0
  3  4  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  1  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 32  1  6  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 33  1  1  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 34  1  6  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 35  1  6  0  0  0
 10 13  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 21  1  1  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 20  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 24  1  0  0  0  0
 16 26  1  6  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 20  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 22 25  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 23 25  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 24 27  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 25 62  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 27 28  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 28 29  1  0  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 70  1  0  0  0  0
 30 74  1  0  0  0  0
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
 31 71  1  0  0  0  0
 31 72  1  0  0  0  0
 31 73  1  0  0  0  0
M  CHG  1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
101609555

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
703

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAECAAADxSggAICAAAAQACBAiBCAQAAAAAgAAAACAAAAAgAAAIAAQAAAAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-hydroxy-oxo-ammonium

> <PUBCHEM_IUPAC_CAS_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-hydroxy-oxoammonium

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-hydroxy-oxoazanium

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-oxidanyl-oxidanylidene-azanium

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-hydroxy-keto-ammonium

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46NO3/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-28(29)30)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3,(H,29,30)/q+1/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FLBGSORSMLRHHZ-DPAQBDIFSA-N

> <PUBCHEM_XLOGP3_AA>
9

> <PUBCHEM_EXACT_MASS>
432.348

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46NO3+

> <PUBCHEM_MOLECULAR_WEIGHT>
432.669

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O[N+](=O)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[N+](=O)O)C)C

> <PUBCHEM_CACTVS_TPSA>
49.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
432.348

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
25  1  5
11  21  5
16  26  6
5  17  5
6  32  6
7  33  5
8  34  6
9  35  6

$$$$
281898
  -OEChem-03091715332D

 74 77  0     1  0  0  0  0  0999 V2000
    6.5469   -3.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5251   -0.3308    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5251   -1.3308    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6591   -1.8308    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7931   -1.3308    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.4714   -0.0261    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6591    0.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8831   -1.8376    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.4714   -1.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7931   -0.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0550   -0.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6752   -2.8723    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7820    0.9244    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5251    0.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8751   -2.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9562   -1.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8908   -0.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7605    1.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9396   -3.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1142    1.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0712    2.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3604    3.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3389    3.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6925    3.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6151   -2.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2606    0.6441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2203   -2.2024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0087   -1.9448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5810    0.2518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1825   -0.4385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5158   -1.2455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5158   -0.4161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4055   -2.4374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0461    1.7324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1451    0.6692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5251    1.2892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9051    0.6692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3798   -3.8760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1781   -3.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3645   -0.8069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5663   -0.7915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5108   -0.8425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8956   -0.2177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2708   -0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7811    0.5110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3743    1.0433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8038   -1.2162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3967   -1.9029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9420   -4.0490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5756    2.0828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7001    2.1302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6527    1.2547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3900   -2.7757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864   -3.4685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5541   -3.9822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0506    2.7008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4574    2.1685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0703    1.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6635    2.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5530    3.8272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1540    4.3963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2784    4.4437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2310    3.5682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4667    2.8375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9455    3.5720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2110    4.0508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 63  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 30  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 31  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 32  1  0  0  0  0
  7 10  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 16  1  0  0  0  0
 12 41  1  0  0  0  0
 13 19  1  0  0  0  0
 13 22  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  2  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 20  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 24  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 23  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 23  1  0  0  0  0
 21 57  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 25  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 25 26  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 68  1  0  0  0  0
 27 72  1  0  0  0  0
 27 73  1  0  0  0  0
 27 74  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
281898

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
591

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEwAAIAAOAwPAPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-ol

> <PUBCHEM_IUPAC_CAS_NAME>
10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-ol

> <PUBCHEM_IUPAC_NAME>
10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O/c1-18(2)9-8-10-19(3)21-12-13-22-25-23(14-16-27(21,22)5)26(4)15-7-6-11-20(26)17-24(25)28/h11,18-19,21-25,28H,6-10,12-17H2,1-5H3

> <PUBCHEM_IUPAC_INCHIKEY>
VGPZGKAKMKKHLR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
8.9

> <PUBCHEM_EXACT_MASS>
386.355

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O

> <PUBCHEM_MOLECULAR_WEIGHT>
386.664

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2C(CC4=CCCCC34C)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2C(CC4=CCCCC34C)O)C

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
386.355

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
8

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  41  3
13  42  3
2  14  3
3  29  3
4  30  3
5  31  3
6  32  3
8  18  3

$$$$
86741558
  -OEChem-03091715332D

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   11.3567    5.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3137    6.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8576    1.8440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7718    3.1143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5536    4.1259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3002    4.6642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8236    4.2719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4250    3.5816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7584    2.7745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7584    3.6040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1357    0.5674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5269    1.2632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2172    5.5338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7677    5.3093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9061    6.2201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0170    6.7965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3965    8.4164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5210    8.4638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4736    7.5882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7093    6.8575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1881    7.5921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4536    8.0709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9574   12.5336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1105   12.3067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3374   11.4598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    7.2853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    6.2114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    6.4384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9164   11.6867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 26  1  1  1  0  0  0
  1 73  1  0  0  0  0
  2 36  1  0  0  0  0
  2 89  1  0  0  0  0
  3 35  1  0  0  0  0
  3 90  1  0  0  0  0
  4 36  2  0  0  0  0
  5 35  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  1  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 37  1  6  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 38  1  1  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 39  1  6  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 10 40  1  6  0  0  0
 11 14  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 22  1  1  0  0  0
 13 15  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 21  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 25  1  0  0  0  0
 17 27  1  6  0  0  0
 17 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 23 26  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 26  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 25 28  1  0  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 26 67  1  0  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 28 29  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 29 30  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 76  1  0  0  0  0
 31 80  1  0  0  0  0
 31 81  1  0  0  0  0
 31 82  1  0  0  0  0
 32 77  1  0  0  0  0
 32 78  1  0  0  0  0
 32 79  1  0  0  0  0
 33 35  1  0  0  0  0
 33 83  1  0  0  0  0
 33 84  1  0  0  0  0
 33 85  1  0  0  0  0
 34 36  1  0  0  0  0
 34 86  1  0  0  0  0
 34 87  1  0  0  0  0
 34 88  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
86741558

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
622

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICCAAAAgCIAiDSCAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
acetic acid;(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid;(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
acetic acid;(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid;(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O.2C2H4O2/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5;2*1-2(3)4/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3;2*1H3,(H,3,4)/t19-,21+,22+,23-,24+,25+,26+,27-;;/m1../s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZMQBUCHCBHOEBQ-RTFZCPRASA-N

> <PUBCHEM_EXACT_MASS>
506.397

> <PUBCHEM_MOLECULAR_FORMULA>
C31H54O5

> <PUBCHEM_MOLECULAR_WEIGHT>
506.768

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C.CC(=O)O.CC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C.CC(=O)O.CC(=O)O

> <PUBCHEM_CACTVS_TPSA>
94.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
506.397

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
26  1  5
10  40  6
12  22  5
17  27  6
6  18  5
7  37  6
8  38  5
9  39  6

$$$$
71314854
  -OEChem-03091715332D

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    4.5961   -3.5023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.4956    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2287   -3.8631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2354   -2.1349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892   -0.4500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9892   -1.4500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1232   -1.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2572   -1.4500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9354   -0.1452    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1232    0.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3472   -1.9568    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   11.5190   -0.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2461    0.8053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9892    0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3391   -2.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4203   -1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2412   -3.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3549   -0.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037   -3.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4724   -1.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2246    1.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0056    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5783    1.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5353    1.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5138    2.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8244    3.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8029    3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1566    3.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0792   -2.2952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8626   -2.3693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9933   -1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7751   -0.0134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5217    0.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7247    0.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6844   -2.3216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4728   -2.0639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0451    0.1326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6466   -0.5576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9799   -1.3647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9799   -0.5352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3573   -3.5719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7484   -2.8760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6394    0.6774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6092    0.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892    1.1700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3692    0.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8285   -0.9261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0304   -0.9107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2436   -4.1392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9748   -0.9616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3596   -0.3369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7349   -0.9521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0064   -4.0241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8047   -4.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2679   -1.3354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608   -2.0221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2452    0.3918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8384    0.9242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9289   -2.6926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0397    1.9636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    2.0110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1168    1.1355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5147    2.5817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9214    2.0494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5343    1.5486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1276    2.0809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0170    3.7081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9308    2.7183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4096    3.4528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6751    3.9316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6181    4.2771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7425    4.3245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6951    3.4490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
 27  3  1  6  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  1  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 34  1  6  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 35  1  1  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 36  1  6  0  0  0
 11 16  1  0  0  0  0
 11 18  1  0  0  0  0
 11 37  1  6  0  0  0
 12 15  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 23  1  1  0  0  0
 14 16  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 22  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 26  1  0  0  0  0
 18 28  1  6  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 22  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 24 27  1  0  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
 25 27  1  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 26 29  1  0  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 27 64  1  0  0  0  0
 28 65  1  0  0  0  0
 28 66  1  0  0  0  0
 28 67  1  0  0  0  0
 29 30  1  0  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
 30 31  1  0  0  0  0
 30 70  1  0  0  0  0
 30 71  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 72  1  0  0  0  0
 32 73  1  0  0  0  0
 32 74  1  0  0  0  0
 32 75  1  0  0  0  0
 33 76  1  0  0  0  0
 33 77  1  0  0  0  0
 33 78  1  0  0  0  0
M  CHG  2   2   1   4  -1
M  END
> <PUBCHEM_COMPOUND_CID>
71314854

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
819

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OCBAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICAAAAAACAAiBCADAAAAAgAAAACAAAAAgAAAIAAQAAAAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;[(3R,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;[(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate

> <PUBCHEM_IUPAC_NAME>
sodium;[(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;[(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;[(3R,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O4S.Na/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-32(28,29)30)13-15-26(20,4)25(22)14-16-27(23,24)5;/h9,18-19,21-25H,6-8,10-17H2,1-5H3,(H,28,29,30);/q;+1/p-1/t19-,21-,22+,23-,24+,25+,26+,27-;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
LMPVQXVJTZWENW-GCSFWTCKSA-M

> <PUBCHEM_EXACT_MASS>
488.294

> <PUBCHEM_MOLECULAR_FORMULA>
C27H45NaO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
488.703

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OS(=O)(=O)[O-])C)C.[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@H](C4)OS(=O)(=O)[O-])C)C.[Na+]

> <PUBCHEM_CACTVS_TPSA>
74.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
488.294

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_NONSTANDARDBOND>
2  4  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  36  6
11  37  6
13  23  5
18  28  6
27  3  6
7  19  5
8  34  6
9  35  5

$$$$
57224339
  -OEChem-03091715332D

 77 80  0     1  0  0  0  0  0999 V2000
    4.2678   -3.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -3.6531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4075   -2.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6609   -0.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6609   -1.6074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7948   -2.1074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -1.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6071   -0.3027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7948   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0188   -2.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6071   -1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1907   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8109   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9177    0.6478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6609    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0108   -3.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0920   -1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9129   -3.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0265   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0754   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1441   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8962    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1357   -3.1631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2499    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2069    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1854    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4961    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -3.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4746    3.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8282    3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7508   -2.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5342   -2.5267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6649   -1.1824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4468   -0.1708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1934    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3963    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3560   -2.4791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1445   -2.2214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7168   -0.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3182   -0.7151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6516   -1.5222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6516   -0.6927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0289   -3.7293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4200   -3.0334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3111    0.5200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2809    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6609    1.0126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0409    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5002   -1.0835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7020   -1.0682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9152   -4.2967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6465   -1.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0313   -0.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4065   -1.1095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6780   -4.1816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4763   -4.1785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9395   -1.4929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5324   -2.1795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9168    0.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5101    0.7667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1345   -3.7831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7114    1.8062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8358    1.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7884    0.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1863    2.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5931    1.8919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2060    1.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7992    1.9234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6887    3.5506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2897    4.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4142    4.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3668    3.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6024    2.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0813    3.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3467    3.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 24  1  1  1  0  0  0
  1 29  1  0  0  0  0
  2 29  1  0  0  0  0
  2 77  1  0  0  0  0
  3 29  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  1  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 32  1  6  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 33  1  1  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 34  1  6  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 35  1  6  0  0  0
  9 12  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 20  1  1  0  0  0
 11 13  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 19  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 23  1  0  0  0  0
 15 25  1  6  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 24  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 24  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 26  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 26 27  1  0  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
 27 28  1  0  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 70  1  0  0  0  0
 30 74  1  0  0  0  0
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
 31 71  1  0  0  0  0
 31 72  1  0  0  0  0
 31 73  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57224339

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
696

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICCAAABgCIAiBCCAAAAAAgAAAACAAAAAgQAAIAAQAAAAAEwAAMAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen carbonate

> <PUBCHEM_IUPAC_CAS_NAME>
carbonic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen carbonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen carbonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
carbonic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H46O3/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-26(29)30)13-15-27(20,4)25(22)14-16-28(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3,(H,29,30)/t19-,21+,22+,23-,24+,25+,27+,28-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HSZZZVBVEHMHKY-JDTILAPWSA-N

> <PUBCHEM_XLOGP3_AA>
9.2

> <PUBCHEM_EXACT_MASS>
430.345

> <PUBCHEM_MOLECULAR_FORMULA>
C28H46O3

> <PUBCHEM_MOLECULAR_WEIGHT>
430.673

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)O)C)C

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
430.345

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
24  1  5
10  20  5
15  25  6
4  16  5
5  32  6
6  33  5
7  34  6
8  35  6

$$$$
50990351
  -OEChem-03091715332D

 73 76  0     1  0  0  0  0  0999 V2000
    7.9506   -3.6389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -3.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -0.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -1.6074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -2.1074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750   -0.3027    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1968   -1.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0628   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -2.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1968   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    0.6478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -3.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9793    1.8062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    1.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    0.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4739    1.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0672    1.9234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 24  2  1  1  0  0  0
  2 66  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  1  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 30  1  6  0  0  0
  5  7  1  0  0  0  0
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  5 31  1  1  0  0  0
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  9 37  1  0  0  0  0
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 10 18  1  1  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 21  1  0  0  0  0
 13 23  1  6  0  0  0
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 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
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 16 19  2  0  0  0  0
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 17 22  1  0  0  0  0
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 18 49  1  0  0  0  0
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 23 58  1  0  0  0  0
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 25 63  1  0  0  0  0
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 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 67  1  0  0  0  0
 28 68  1  0  0  0  0
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 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
50990351

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
663

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAEgAEBIAAQAAQAAEwAAIAQOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,8S,9S,10R,13R,14S)-17-[(1R)-1,5-dimethylhexyl]-3-hydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,8S,9S,10R,13R,14S)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one

> <PUBCHEM_IUPAC_NAME>
(3S,8S,9S,10R,13R,14S)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,8S,9S,10R,13R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-oxidanyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,8S,9S,10R,13R,14S)-17-[(1R)-1,5-dimethylhexyl]-3-hydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-23,25,28H,6-15H2,1-5H3/t18-,20+,21?,22+,23+,25+,26+,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YIKKMWSQVKJCOP-SBMSYAAPSA-N

> <PUBCHEM_XLOGP3_AA>
7.5

> <PUBCHEM_EXACT_MASS>
400.334

> <PUBCHEM_MOLECULAR_FORMULA>
C27H44O2

> <PUBCHEM_MOLECULAR_WEIGHT>
400.647

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2C(=O)C=C4C3(CCC(C4)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)C1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C=C4[C@@]3(CC[C@@H](C4)O)C)C

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
400.334

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  18  5
13  23  6
24  2  5
3  14  5
4  30  6
5  31  5
6  12  3
7  33  6

$$$$
46781016
  -OEChem-03091715332D

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   14.4061    2.1132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9994    2.6455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0896    3.5555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8026    3.2829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2814    4.0174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5469    4.4963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4899    4.8417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6143    4.8891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5669    4.0136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742   -1.8077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678   -4.2431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681   -2.6123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8617   -5.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -4.2323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 23  1  1  1  0  0  0
  1 28  1  0  0  0  0
  2 28  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 37  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 38  1  1  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 39  1  6  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 40  1  0  0  0  0
  8 11  1  0  0  0  0
  8 41  1  0  0  0  0
  8 42  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  1  0  0  0
 10 12  1  0  0  0  0
 10 43  1  0  0  0  0
 10 44  1  0  0  0  0
 11 45  1  0  0  0  0
 11 46  1  0  0  0  0
 12 47  1  0  0  0  0
 12 48  1  0  0  0  0
 13 18  1  0  0  0  0
 13 49  1  0  0  0  0
 13 50  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  6  0  0  0
 14 51  1  0  0  0  0
 15 52  1  0  0  0  0
 15 53  1  0  0  0  0
 15 54  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 55  1  0  0  0  0
 17 56  1  0  0  0  0
 18 57  1  0  0  0  0
 19 58  1  0  0  0  0
 19 59  1  0  0  0  0
 19 60  1  0  0  0  0
 20 23  1  0  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 21 23  1  0  0  0  0
 21 63  1  0  0  0  0
 21 64  1  0  0  0  0
 22 25  1  0  0  0  0
 22 65  1  0  0  0  0
 22 66  1  0  0  0  0
 23 67  1  0  0  0  0
 24 68  1  0  0  0  0
 24 69  1  0  0  0  0
 24 70  1  0  0  0  0
 25 26  1  0  0  0  0
 25 71  1  0  0  0  0
 25 72  1  0  0  0  0
 26 27  1  0  0  0  0
 26 73  1  0  0  0  0
 26 74  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 75  1  0  0  0  0
 28 31  1  0  0  0  0
 29 76  1  0  0  0  0
 29 77  1  0  0  0  0
 29 78  1  0  0  0  0
 30 79  1  0  0  0  0
 30 80  1  0  0  0  0
 30 81  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 82  1  0  0  0  0
 33 35  2  0  0  0  0
 33 83  1  0  0  0  0
 34 36  2  0  0  0  0
 34 84  1  0  0  0  0
 35 36  1  0  0  0  0
 35 85  1  0  0  0  0
 36 86  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46781016

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
806

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMEAAAAAAGCBAAAAGgAAAAAADxSgmAIyCIAABACIAiDSCAACAAAkAAAIiAEACMgIJjKANRiCMQAkwAEIqYeIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
benzoic acid [(3S,8S,9S,10R,13R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
benzoic acid [(3S,8S,9S,10R,13R,14S)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C34H50O2/c1-23(2)10-9-11-24(3)29-16-17-30-28-15-14-26-22-27(36-32(35)25-12-7-6-8-13-25)18-20-33(26,4)31(28)19-21-34(29,30)5/h6-8,12-14,23-24,27-31H,9-11,15-22H2,1-5H3/t24-,27+,28+,29?,30+,31+,33+,34-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UVZUFUGNHDDLRQ-PWSKLYCNSA-N

> <PUBCHEM_XLOGP3_AA>
10.8

> <PUBCHEM_EXACT_MASS>
490.381

> <PUBCHEM_MOLECULAR_FORMULA>
C34H50O2

> <PUBCHEM_MOLECULAR_WEIGHT>
490.772

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C5=CC=CC=C5)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)C1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C5=CC=CC=C5)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
490.381

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  5
14  24  6
3  15  5
31  32  8
31  33  8
32  34  8
33  35  8
34  36  8
35  36  8
4  37  6
5  38  5
6  39  6
7  12  3
9  19  5

$$$$
45790117
  -OEChem-03091715332D

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    3.7320   -2.9990    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9923    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.5961   -3.5023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.4956    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2287   -3.8631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2354   -2.1349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892   -0.4500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9892   -1.4500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.1232   -1.9500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2572   -1.4500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9354   -0.1452    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1232    0.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3472   -1.9568    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9354   -1.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2572   -0.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5190   -0.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1392   -2.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2461    0.8053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9892    0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3391   -2.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4203   -1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2412   -3.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3549   -0.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037   -3.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4724   -1.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2246    1.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0056    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.5783    1.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5353    1.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5138    2.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8244    3.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8029    3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1566    3.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0548   -2.0665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6625   -2.2558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7941   -1.1400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7751   -0.0134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5217    0.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7247    0.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6844   -2.3216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4728   -2.0639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0451    0.1326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6466   -0.5576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9799   -1.3647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9799   -0.5352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3573   -3.5719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7484   -2.8760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6394    0.6774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6092    0.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892    1.1700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3692    0.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8285   -0.9261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0304   -0.9107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2436   -4.1392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9748   -0.9616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3596   -0.3369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7349   -0.9521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0064   -4.0241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8047   -4.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2679   -1.3354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608   -2.0221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2452    0.3918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8384    0.9242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9289   -2.6926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0397    1.9636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    2.0110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1168    1.1355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5147    2.5817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9214    2.0494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5343    1.5486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1276    2.0809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0170    3.7081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9308    2.7183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6181    4.2771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7425    4.3245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6951    3.4490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4096    3.4528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6751    3.9316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  3 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  1  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 35  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 36  1  0  0  0  0
 11 16  1  0  0  0  0
 11 18  1  0  0  0  0
 11 37  1  6  0  0  0
 12 15  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 23  1  1  0  0  0
 14 16  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 22  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 26  1  0  0  0  0
 18 28  1  6  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 22  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 24 27  1  0  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
 25 27  1  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 26 29  1  0  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 27 64  1  0  0  0  0
 28 65  1  0  0  0  0
 28 66  1  0  0  0  0
 28 67  1  0  0  0  0
 29 30  1  0  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
 30 31  1  0  0  0  0
 30 70  1  0  0  0  0
 30 71  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 72  1  0  0  0  0
 32 73  1  0  0  0  0
 32 77  1  0  0  0  0
 32 78  1  0  0  0  0
 33 74  1  0  0  0  0
 33 75  1  0  0  0  0
 33 76  1  0  0  0  0
M  CHG  2   2   1   4  -1
M  END
> <PUBCHEM_COMPOUND_CID>
45790117

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
819

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OCBAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICAAAAAACAAiBCADAAAAAgAAAACAAAAAgAAAIAAQAAAAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;[(10R,13R,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate

> <PUBCHEM_IUPAC_NAME>
sodium;[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;[(10R,13R,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O4S.Na/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-32(28,29)30)13-15-26(20,4)25(22)14-16-27(23,24)5;/h9,18-19,21-25H,6-8,10-17H2,1-5H3,(H,28,29,30);/q;+1/p-1/t19-,21?,22?,23-,24?,25?,26+,27-;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
LMPVQXVJTZWENW-ARGVXMBRSA-M

> <PUBCHEM_EXACT_MASS>
488.294

> <PUBCHEM_MOLECULAR_FORMULA>
C27H45NaO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
488.703

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OS(=O)(=O)[O-])C)C.[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CCC(C4)OS(=O)(=O)[O-])C)C.[Na+]

> <PUBCHEM_CACTVS_TPSA>
74.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
488.294

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_NONSTANDARDBOND>
2  4  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  15  3
11  37  6
13  23  5
18  28  6
27  3  3
7  19  5
8  14  3
9  17  3

$$$$
14288021
  -OEChem-03091715332D

 80 83  0     1  0  0  0  0  0999 V2000
    4.5961   -3.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359   -2.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892   -0.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9892   -1.6074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1232   -2.1074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2572   -1.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9354   -0.3027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1232   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3472   -2.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9354   -1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2572   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5190   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1392   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2461    0.6478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9892    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3391   -3.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4203   -1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2412   -3.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3549   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4724   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2246    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.1631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5783    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5353    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5138    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8244    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8029    3.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1566    3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -3.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0792   -2.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8626   -2.5267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9933   -1.1824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7751   -0.1708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5217    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7247    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6844   -2.4791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4728   -2.2214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0451   -0.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6466   -0.7151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9799   -1.5222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9799   -0.6927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3573   -3.7293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7484   -3.0334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6394    0.5200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6092    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892    1.0126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3692    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8285   -1.0835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0304   -1.0682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2436   -4.2967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9748   -1.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3596   -0.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7349   -1.1095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0064   -4.1816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8047   -4.1785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2679   -1.4929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608   -2.1795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2452    0.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8384    0.7667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9289   -2.8500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0397    1.8062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    1.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1168    0.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5147    2.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9214    1.8919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5343    1.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1276    1.9234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0170    3.5506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9308    2.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6181    4.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7425    4.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6951    3.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4096    3.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6751    3.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8617   -4.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0024   -2.5298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -3.4577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 23  1  1  1  0  0  0
  1 28  1  0  0  0  0
  2 28  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 33  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 34  1  1  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 35  1  6  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 36  1  6  0  0  0
  8 11  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  1  0  0  0
 10 12  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 18  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  6  0  0  0
 14 47  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 23  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 23  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 22 25  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 25 26  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 26 27  1  0  0  0  0
 26 69  1  0  0  0  0
 26 70  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 71  1  0  0  0  0
 28 31  1  0  0  0  0
 29 72  1  0  0  0  0
 29 76  1  0  0  0  0
 29 77  1  0  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
 30 75  1  0  0  0  0
 31 32  2  0  0  0  0
 31 78  1  0  0  0  0
 32 79  1  0  0  0  0
 32 80  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14288021

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
735

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiDSCAAAAAAgAAAICAAAAEgABAIAIQACAAAEwAAIIIOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] prop-2-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-propenoic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] prop-2-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] prop-2-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acrylic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H48O2/c1-7-28(31)32-23-15-17-29(5)22(19-23)11-12-24-26-14-13-25(21(4)10-8-9-20(2)3)30(26,6)18-16-27(24)29/h7,11,20-21,23-27H,1,8-10,12-19H2,2-6H3/t21-,23+,24+,25-,26+,27+,29+,30-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LBTKSYXEJYABAR-NXUCFJMCSA-N

> <PUBCHEM_XLOGP3_AA>
9.7

> <PUBCHEM_EXACT_MASS>
440.365

> <PUBCHEM_MOLECULAR_FORMULA>
C30H48O2

> <PUBCHEM_MOLECULAR_WEIGHT>
440.712

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C=C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C=C)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
440.365

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  5
14  24  6
3  15  5
4  33  6
5  34  5
6  35  6
7  36  6
9  19  5

$$$$
12303160
  -OEChem-03091715332D

 74 77  0     1  0  0  0  0  0999 V2000
    2.5357   -3.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -0.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -1.6074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -2.1074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -1.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750   -0.3027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -2.1143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750   -1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    0.6478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -3.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -3.1631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5179    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7425    3.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0962    3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6745   -1.1095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -4.1816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -4.1785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -1.4929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -2.1795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848    0.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    0.7667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -3.7831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    1.8062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    1.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    0.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    2.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    1.8919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4739    1.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0672    1.9234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1781    2.4998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5577    4.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8704    2.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6821    4.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3492    3.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6347    3.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6147    3.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 22  1  1  1  0  0  0
  1 65  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  1  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 29  1  6  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 30  1  1  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 31  1  6  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 32  1  6  0  0  0
  7 10  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  6  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 17  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 21  1  0  0  0  0
 13 23  1  6  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 22  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 22  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 24  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 25  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 25 26  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 68  1  0  0  0  0
 27 70  1  0  0  0  0
 27 72  1  0  0  0  0
 27 74  1  0  0  0  0
 28 69  1  0  0  0  0
 28 71  1  0  0  0  0
 28 73  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12303160

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
591

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,8S,9S,10S,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
(3S,8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,8S,9S,10S,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26-,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HVYWMOMLDIMFJA-FTLVODPJSA-N

> <PUBCHEM_XLOGP3>
8.7

> <PUBCHEM_EXACT_MASS>
386.355

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O

> <PUBCHEM_MOLECULAR_WEIGHT>
386.664

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@]3(CC[C@@H](C4)O)C)C

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
386.355

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
22  1  5
13  23  6
2  14  5
3  29  6
4  30  5
5  31  6
6  32  6
8  18  6

$$$$
6430134
  -OEChem-03091715332D

110113  0     1  0  0  0  0  0999 V2000
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    2.8641   -2.9884    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -2.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2886    3.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0179    5.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 42104  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6430134

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1020

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAwAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGhAAAEAADxSggAJCAAAAAAGAAiBCAAAAAAAgIAAACAAAAAgIBAIAAQAAEAAEwAAIgAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[6-[(3S)-10,13-dimethyl-3,7-bis(trimethylsilyloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-heptoxy]-trimethyl-silane

> <PUBCHEM_IUPAC_CAS_NAME>
[6-[(3S)-10,13-dimethyl-3,7-bis(trimethylsilyloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptoxy]-trimethylsilane

> <PUBCHEM_IUPAC_NAME>
[6-[(3S)-10,13-dimethyl-3,7-bis(trimethylsilyloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptoxy]-trimethylsilane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[6-[(3S)-10,13-dimethyl-3,7-bis(trimethylsilyloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-heptoxy]-trimethyl-silane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[6-[(3S)-10,13-dimethyl-3,7-bis(trimethylsilyloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-heptoxy]-trimethyl-silane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C36H68O3Si3/c1-26(25-37-40(5,6)7)15-14-16-27(2)30-17-18-31-34-32(20-22-36(30,31)4)35(3)21-19-29(38-41(8,9)10)23-28(35)24-33(34)39-42(11,12)13/h24,26-27,29-32H,14-23,25H2,1-13H3/t26?,27?,29-,30?,31?,32?,35?,36?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ISXGQPKTFZXOKD-SWYCVKSLSA-N

> <PUBCHEM_EXACT_MASS>
632.448

> <PUBCHEM_MOLECULAR_FORMULA>
C36H68O3Si3

> <PUBCHEM_MOLECULAR_WEIGHT>
633.192

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCCC(C)C1CCC2C1(CCC3C2=C(C=C4C3(CCC(C4)O[Si](C)(C)C)C)O[Si](C)(C)C)C)CO[Si](C)(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CCCC(C)C1CCC2C1(CCC3C2=C(C=C4C3(CC[C@@H](C4)O[Si](C)(C)C)C)O[Si](C)(C)C)C)CO[Si](C)(C)C

> <PUBCHEM_CACTVS_TPSA>
27.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
632.448

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
42

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
7

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  45  3
15  22  3
17  54  3
31  78  3
27  5  5
7  18  3
8  43  3
9  44  3

$$$$
6427833
  -OEChem-03091715332D

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   11.8746    5.1336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8272    4.2581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
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 37101  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6427833

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
769

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAwAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDAAAAAGhAAAEAADxSggAJCAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAEAAAAAAGA4PQPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3R,7S,10S,13R)-17-(1,5-dimethylhexyl)-10,13-dimethyl-3-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy-trimethyl-silane

> <PUBCHEM_IUPAC_CAS_NAME>
[(3R,7S,10S,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy-trimethylsilane

> <PUBCHEM_IUPAC_NAME>
[(3R,7S,10S,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy-trimethylsilane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3R,7S,10S,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy-trimethyl-silane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(3R,7S,10S,13R)-17-(1,5-dimethylhexyl)-10,13-dimethyl-3-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy-trimethyl-silane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C33H64O2Si2/c1-23(2)13-12-14-24(3)27-15-16-28-31-29(18-20-33(27,28)5)32(4)19-17-26(34-36(6,7)8)21-25(32)22-30(31)35-37(9,10)11/h23-31H,12-22H2,1-11H3/t24?,25?,26-,27?,28?,29?,30+,31?,32+,33-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SABSXFHUKZVEMF-DBCZJMEUSA-N

> <PUBCHEM_EXACT_MASS>
548.444

> <PUBCHEM_MOLECULAR_FORMULA>
C33H64O2Si2

> <PUBCHEM_MOLECULAR_WEIGHT>
549.043

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O[Si](C)(C)C)C)O[Si](C)(C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCCC(C)C1CCC2[C@@]1(CCC3C2[C@H](CC4[C@@]3(CC[C@H](C4)O[Si](C)(C)C)C)O[Si](C)(C)C)C

> <PUBCHEM_CACTVS_TPSA>
18.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
548.444

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
6

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  41  3
11  42  3
21  61  3
14  3  5
24  4  6
5  38  3
6  39  3
7  19  5
8  40  3
9  22  5

$$$$
6426564
  -OEChem-03091715332D

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  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 36  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 37  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 38  1  0  0  0  0
  8 11  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
 12 45  1  0  0  0  0
 12 46  1  0  0  0  0
 13 18  1  0  0  0  0
 13 47  1  0  0  0  0
 13 48  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  0  0  0  0
 14 49  1  0  0  0  0
 15 50  1  0  0  0  0
 15 51  1  0  0  0  0
 15 52  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 18 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
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 20 23  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 21 23  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
 22 25  1  0  0  0  0
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 22 64  1  0  0  0  0
 23 65  1  0  0  0  0
 24 66  1  0  0  0  0
 24 67  1  0  0  0  0
 24 68  1  0  0  0  0
 25 26  1  0  0  0  0
 25 69  1  0  0  0  0
 25 70  1  0  0  0  0
 26 27  1  0  0  0  0
 26 71  1  0  0  0  0
 26 72  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
 27 73  1  0  0  0  0
 28 33  1  0  0  0  0
 28 74  1  0  0  0  0
 28 75  1  0  0  0  0
 29 79  1  0  0  0  0
 29 80  1  0  0  0  0
 29 81  1  0  0  0  0
 30 76  1  0  0  0  0
 30 77  1  0  0  0  0
 30 78  1  0  0  0  0
 31 82  1  0  0  0  0
 31 83  1  0  0  0  0
 31 84  1  0  0  0  0
 32 85  1  0  0  0  0
 32 86  1  0  0  0  0
 32 87  1  0  0  0  0
 33 34  1  0  0  0  0
 33 88  1  0  0  0  0
 33 89  1  0  0  0  0
 34 90  1  0  0  0  0
 34 91  1  0  0  0  0
 34 92  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6426564

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
725

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8IAgAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGhAAAEAADxSgoAJCAAAAAAGAAiBCAAAAAAAgAAAACAAAAAgAAAIAAQAAAAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-dimethyl-propyl-silane

> <PUBCHEM_IUPAC_CAS_NAME>
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-dimethyl-propylsilane

> <PUBCHEM_IUPAC_NAME>
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-dimethyl-propylsilane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-dimethyl-propyl-silane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-dimethyl-propyl-silane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C32H58OSi/c1-9-21-34(7,8)33-26-17-19-31(5)25(22-26)13-14-27-29-16-15-28(24(4)12-10-11-23(2)3)32(29,6)20-18-30(27)31/h13,23-24,26-30H,9-12,14-22H2,1-8H3

> <PUBCHEM_IUPAC_INCHIKEY>
RVNCSUNWRCZFIF-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
486.426

> <PUBCHEM_MOLECULAR_FORMULA>
C32H58OSi

> <PUBCHEM_MOLECULAR_WEIGHT>
486.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC[Si](C)(C)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC[Si](C)(C)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
9.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
486.426

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
8

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  24  3
23  2  3
3  15  3
4  10  3
5  13  3
6  11  3
7  12  3
9  19  3

$$$$
6423164
  -OEChem-03091715332D

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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
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 10 41  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 13 18  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  0  0  0  0
 14 48  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 15 51  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 23  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 21 23  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 22 25  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 23 64  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 24 67  1  0  0  0  0
 25 26  1  0  0  0  0
 25 68  1  0  0  0  0
 25 69  1  0  0  0  0
 26 27  1  0  0  0  0
 26 70  1  0  0  0  0
 26 71  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
 27 72  1  0  0  0  0
 28 33  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
 29 75  1  0  0  0  0
 29 76  1  0  0  0  0
 29 77  1  0  0  0  0
 30 78  1  0  0  0  0
 30 79  1  0  0  0  0
 30 80  1  0  0  0  0
 31 81  1  0  0  0  0
 31 82  1  0  0  0  0
 31 83  1  0  0  0  0
 32 84  1  0  0  0  0
 32 85  1  0  0  0  0
 32 86  1  0  0  0  0
 33 87  1  0  0  0  0
 33 88  1  0  0  0  0
 33 89  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6423164

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
710

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAgAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGhAAAEAADxSgoAJCAAAAAAGAAiBCAAAAAAAgAAAACAAAAAgAAAIAAQAAAAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-ethyl-dimethyl-silane

> <PUBCHEM_IUPAC_CAS_NAME>
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-ethyl-dimethylsilane

> <PUBCHEM_IUPAC_NAME>
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-ethyl-dimethylsilane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-ethyl-dimethyl-silane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-ethyl-dimethyl-silane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C31H56OSi/c1-9-33(7,8)32-25-17-19-30(5)24(21-25)13-14-26-28-16-15-27(23(4)12-10-11-22(2)3)31(28,6)20-18-29(26)30/h13,22-23,25-29H,9-12,14-21H2,1-8H3

> <PUBCHEM_IUPAC_INCHIKEY>
VCURBXOIJCBVQQ-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
472.41

> <PUBCHEM_MOLECULAR_FORMULA>
C31H56OSi

> <PUBCHEM_MOLECULAR_WEIGHT>
472.873

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC[Si](C)(C)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[Si](C)(C)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
9.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
472.41

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
8

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  24  3
23  2  3
3  15  3
4  10  3
5  13  3
6  11  3
7  12  3
9  19  3

$$$$
86686477
  -OEChem-03091715332D

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M  END
> <PUBCHEM_COMPOUND_CID>
86686477

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
2380

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
15

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
19

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+PAAAAAAAAAAAAAAAAABIAYAAAAAwYMGDAAAaIGCBUAAAHgAQCAAAD3zhmAYyCILABgCIAqHSGAKCAAAkAAAIiIFIDMgLNj6AtR2GcQhn9gGbqYfa7PzPgAAAAAAAAADCAAYQADCAAQAACAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C47H51NO14.C27H46O/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5;1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54);9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+;19-,21+,22+,23-,24+,25+,26+,27-/m01/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VWRPRYUGPCEGSG-LTCPBFHRSA-N

> <PUBCHEM_EXACT_MASS>
1239.686

> <PUBCHEM_MOLECULAR_FORMULA>
C74H97NO15

> <PUBCHEM_MOLECULAR_WEIGHT>
1240.582

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C.CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C.C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C

> <PUBCHEM_CACTVS_TPSA>
242

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
1239.686

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
90

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
19

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
70  14  5
74  16  5
17  29  5
18  91  6
19  92  5
37  2  5
20  93  6
21  94  6
23  33  5
28  38  6
40  3  5
39  125  5
43  4  5
41  53  6
42  126  5
45  5  6
46  6  6
69  72  8
69  73  8
54  7  6
72  75  8
73  76  8
75  77  8
76  77  8
78  79  8
78  80  8
79  82  8
80  83  8
82  85  8
83  85  8
84  86  8
84  87  8
86  88  8
87  89  8
88  90  8
89  90  8
56  9  5

$$$$
86587271
  -OEChem-03091715332D

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M  END
> <PUBCHEM_COMPOUND_CID>
86587271

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1130

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/oABAAAAAAAAAAAAAAAAAAYIAAAA8YMECBAAAAGCBAAAAHgQQCAAADxzh0AYzwIPAAgigAiRiRACCEAAhAhAIiAAodJiIcCLgkZGUYAhs0ALoyCeQwPAPgAAAAAAAACDAAAQAACAAQQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;2-methyl-4-(4-methylpiperazin-1-yl)-5H-thieno[3,2-c][1,5]benzodiazepine

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;2-methyl-4-(4-methyl-1-piperazinyl)-5H-thieno[3,2-c][1,5]benzodiazepine

> <PUBCHEM_IUPAC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;2-methyl-4-(4-methylpiperazin-1-yl)-5H-thieno[3,2-c][1,5]benzodiazepine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;2-methyl-4-(4-methylpiperazin-1-yl)-5H-thieno[3,2-c][1,5]benzodiazepine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;2-methyl-4-(4-methylpiperazino)-5H-thieno[3,2-c][1,5]benzodiazepine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O.C17H20N4S/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5;1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3;3-6,11,18H,7-10H2,1-2H3/t19-,21+,22+,23-,24+,25+,26+,27-;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
KKLKGYXWRWWNRP-KPNWGBFJSA-N

> <PUBCHEM_EXACT_MASS>
698.496

> <PUBCHEM_MOLECULAR_FORMULA>
C44H66N4OS

> <PUBCHEM_MOLECULAR_WEIGHT>
699.099

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=C(NC3=CC=CC=C3N=C2S1)N4CCN(CC4)C.CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=C(NC3=CC=CC=C3N=C2S1)N4CCN(CC4)C.C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C

> <PUBCHEM_CACTVS_TPSA>
76.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
698.496

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
50

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  41  8
1  45  8
10  53  6
11  54  6
13  23  5
18  28  6
27  2  5
40  41  8
40  43  8
42  44  8
42  46  8
43  45  8
44  47  8
46  49  8
47  50  8
49  50  8
7  19  5
8  51  6
9  52  5

$$$$
25009561
  -OEChem-03091715332D

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 49129  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25009561

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1010

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
24

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiBCCAAAAAAgAAAICAAAAAgQAAIAAQAgAAAEwAAMAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(10R,13R,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] [(E)-octadec-9-enyl] carbonate

> <PUBCHEM_IUPAC_CAS_NAME>
carbonic acid [(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] [(E)-octadec-9-enyl] ester

> <PUBCHEM_IUPAC_NAME>
[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] [(E)-octadec-9-enyl] carbonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] [(E)-octadec-9-enyl] carbonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
carbonic acid [(10R,13R,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] [(E)-octadec-9-enyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C46H80O3/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-34-48-44(47)49-39-30-32-45(5)38(35-39)26-27-40-42-29-28-41(37(4)25-23-24-36(2)3)46(42,6)33-31-43(40)45/h14-15,26,36-37,39-43H,7-13,16-25,27-35H2,1-6H3/b15-14+/t37-,39?,40?,41-,42?,43?,45+,46-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XMPIMLRYNVGZIA-ATIJMAJQSA-N

> <PUBCHEM_XLOGP3_AA>
17.4

> <PUBCHEM_EXACT_MASS>
680.611

> <PUBCHEM_MOLECULAR_FORMULA>
C46H80O3

> <PUBCHEM_MOLECULAR_WEIGHT>
681.143

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCC=CCCCCCCCCOC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCC/C=C/CCCCCCCCOC(=O)OC1CC[C@@]2(C3CC[C@@]4([C@H](CCC4C3CC=C2C1)[C@H](C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
35.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
680.611

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
49

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
24  1  3
10  20  5
15  25  6
4  16  5
5  11  3
6  14  3
7  12  3
8  53  6

$$$$
15571093
  -OEChem-03091715332D

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    2.0000   -3.0711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4739    1.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 23  2  1  1  0  0  0
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  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
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  4  5  1  0  0  0  0
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  6  9  1  0  0  0  0
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 10 36  1  0  0  0  0
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 11 38  1  0  0  0  0
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 12 41  1  0  0  0  0
 13 18  1  0  0  0  0
 13 42  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  6  0  0  0
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 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
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 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
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 26 67  1  0  0  0  0
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 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
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 28 74  1  0  0  0  0
 28 75  1  0  0  0  0
 29 70  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15571093

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
624

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAFAIAAQAAUAAEwAAIEAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

> <PUBCHEM_IUPAC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-25,28-29H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,24?,25+,26+,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OYXZMSRRJOYLLO-UOQFGJKXSA-N

> <PUBCHEM_XLOGP3_AA>
7.4

> <PUBCHEM_EXACT_MASS>
402.35

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O2

> <PUBCHEM_MOLECULAR_WEIGHT>
402.663

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(C=C4[C@@]3(CC[C@@H](C4)O)C)O)C

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
402.35

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  1  3
14  24  6
23  2  5
3  15  5
4  30  6
5  31  5
6  32  6
7  33  6
9  19  5

$$$$
6508673
  -OEChem-03091715332D

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 49129  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6508673

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1010

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
24

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiBCCAAAAAAgAAAICAAAAAgQAAIAAQAgAAAEwAAMAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] [(E)-octadec-9-enyl] carbonate

> <PUBCHEM_IUPAC_CAS_NAME>
carbonic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] [(E)-octadec-9-enyl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] [(E)-octadec-9-enyl] carbonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] [(E)-octadec-9-enyl] carbonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
carbonic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] [(E)-octadec-9-enyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C46H80O3/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-34-48-44(47)49-39-30-32-45(5)38(35-39)26-27-40-42-29-28-41(37(4)25-23-24-36(2)3)46(42,6)33-31-43(40)45/h14-15,26,36-37,39-43H,7-13,16-25,27-35H2,1-6H3/b15-14+/t37-,39+,40+,41-,42+,43+,45+,46-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XMPIMLRYNVGZIA-SOSAESCXSA-N

> <PUBCHEM_XLOGP3_AA>
17.4

> <PUBCHEM_EXACT_MASS>
680.611

> <PUBCHEM_MOLECULAR_FORMULA>
C46H80O3

> <PUBCHEM_MOLECULAR_WEIGHT>
681.143

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCC=CCCCCCCCCOC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCC/C=C/CCCCCCCCOC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
35.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
680.611

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
49

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
24  1  5
10  20  5
15  25  6
4  16  5
5  50  6
6  51  5
7  52  6
8  53  6

$$$$
475720
  -OEChem-03091715332D

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  2 69  1  0  0  0  0
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  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 30  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 31  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 32  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 33  1  0  0  0  0
  8 11  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 18  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 23  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 23  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 25  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 25 26  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 26 27  1  0  0  0  0
 26 66  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 68  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 29 76  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
475720

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
626

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6IAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAHgAQCAAADzzhgAYCAABAAgCAAiBCAAAAAAAgAAAACIAAAAgAEAIAgQAAQAAE0AAIAAOQwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S)-17-(4-amino-1,5-dimethyl-hexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S)-17-(5-amino-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
(3S)-17-(5-amino-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S)-17-(5-azanyl-6-methyl-heptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S)-17-(4-amino-1,5-dimethyl-hexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H47NO/c1-17(2)25(28)11-6-18(3)22-9-10-23-21-8-7-19-16-20(29)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-25,29H,6,8-16,28H2,1-5H3/t18?,20-,21?,22?,23?,24?,25?,26?,27?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FNISVIQDPZYKBI-CWFYKJCMSA-N

> <PUBCHEM_XLOGP3_AA>
6.8

> <PUBCHEM_EXACT_MASS>
401.366

> <PUBCHEM_MOLECULAR_FORMULA>
C27H47NO

> <PUBCHEM_MOLECULAR_WEIGHT>
401.679

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CC[C@@H](C4)O)C)C)N

> <PUBCHEM_CACTVS_TPSA>
46.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
401.366

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
8

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  5
14  44  3
26  66  3
3  15  3
4  30  3
5  31  3
6  32  3
7  33  3
9  19  3

$$$$
259891
  -OEChem-03091715332D

 91 94  0     1  0  0  0  0  0999 V2000
    6.3282   -3.1894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4679   -1.6860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8552   -1.6370    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9892   -1.1370    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6675    0.1677    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8552    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0792   -1.6439    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   14.2673    2.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2458    2.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5565    3.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7624   -0.5978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   16.6628    3.0312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1417    3.7658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3501    4.5901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4746    4.6375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4272    3.7619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1324   -2.2059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3353   -2.2029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3260   -3.4839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -2.1369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.3606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -3.2084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2402   -4.1736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -4.7960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4802   -4.1784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 23  1  1  1  0  0  0
  1 28  1  0  0  0  0
  2 28  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 36  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 37  1  1  0  0  0
  6  9  1  0  0  0  0
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  6 38  1  6  0  0  0
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  7 14  1  0  0  0  0
  7 39  1  6  0  0  0
  8 11  1  0  0  0  0
  8 40  1  0  0  0  0
  8 41  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  1  0  0  0
 10 12  1  0  0  0  0
 10 42  1  0  0  0  0
 10 43  1  0  0  0  0
 11 44  1  0  0  0  0
 11 45  1  0  0  0  0
 12 46  1  0  0  0  0
 12 47  1  0  0  0  0
 13 18  1  0  0  0  0
 13 48  1  0  0  0  0
 13 49  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  6  0  0  0
 14 50  1  0  0  0  0
 15 51  1  0  0  0  0
 15 52  1  0  0  0  0
 15 53  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 54  1  0  0  0  0
 17 55  1  0  0  0  0
 18 56  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 19 59  1  0  0  0  0
 20 23  1  0  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 21 23  1  0  0  0  0
 21 62  1  0  0  0  0
 21 63  1  0  0  0  0
 22 25  1  0  0  0  0
 22 64  1  0  0  0  0
 22 65  1  0  0  0  0
 23 66  1  0  0  0  0
 24 67  1  0  0  0  0
 24 68  1  0  0  0  0
 24 69  1  0  0  0  0
 25 26  1  0  0  0  0
 25 70  1  0  0  0  0
 25 71  1  0  0  0  0
 26 27  1  0  0  0  0
 26 72  1  0  0  0  0
 26 73  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 74  1  0  0  0  0
 28 29  1  0  0  0  0
 29 32  1  0  0  0  0
 29 75  1  0  0  0  0
 29 76  1  0  0  0  0
 30 77  1  0  0  0  0
 30 78  1  0  0  0  0
 30 79  1  0  0  0  0
 31 80  1  0  0  0  0
 31 81  1  0  0  0  0
 31 82  1  0  0  0  0
 32 33  1  0  0  0  0
 32 83  1  0  0  0  0
 32 84  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 85  1  0  0  0  0
 34 86  1  0  0  0  0
 34 87  1  0  0  0  0
 34 88  1  0  0  0  0
 35 89  1  0  0  0  0
 35 90  1  0  0  0  0
 35 91  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
259891

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
765

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiDSCAAAAAAgAAAACAEAAAgAABIAAQACAAAEwAAIAAOIwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methylpentanoate

> <PUBCHEM_IUPAC_CAS_NAME>
4-methylpentanoic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methylpentanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methylpentanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-methylvaleric acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C33H56O2/c1-22(2)9-8-10-24(5)28-14-15-29-27-13-12-25-21-26(35-31(34)16-11-23(3)4)17-19-32(25,6)30(27)18-20-33(28,29)7/h12,22-24,26-30H,8-11,13-21H2,1-7H3/t24-,26+,27+,28-,29+,30+,32+,33-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VHRIXMXSBYDCAY-FLFWOSPYSA-N

> <PUBCHEM_XLOGP3_AA>
10.7

> <PUBCHEM_EXACT_MASS>
484.428

> <PUBCHEM_MOLECULAR_FORMULA>
C33H56O2

> <PUBCHEM_MOLECULAR_WEIGHT>
484.809

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)CCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
484.428

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  5
14  24  6
3  15  5
4  36  6
5  37  5
6  38  6
7  39  6
9  19  5

$$$$
127604
  -OEChem-03091715332D

 74 79  0     1  0  0  0  0  0999 V2000
    2.5357   -4.0876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9378    4.1335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0567    1.4573    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.6996    3.1521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    1.3767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2707    3.3965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8456    3.7284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3889    2.2016    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.9288   -1.0353    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -2.0353    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -2.5353    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -2.0353    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750   -0.7306    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -2.5422    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -2.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -1.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -1.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -3.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -0.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    0.2199    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2787   -3.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -1.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -4.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -1.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -4.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -2.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -3.5910    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1642    0.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5179    0.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    1.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    2.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1212    0.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7425    2.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0997    1.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4104    1.9953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -2.8805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -2.9546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -1.6103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7148   -0.5987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613   -0.0604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643   -0.0604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -2.9070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -2.6493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847   -0.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -1.1430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -1.9500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -1.1206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -4.1572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -3.4613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488   -0.0353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.5847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088   -0.0353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783    0.8093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -1.5114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -1.4960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -4.7246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -1.5470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993   -0.9222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -1.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -4.6094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -4.6064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -1.9207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -2.6074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -4.2110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848   -0.1935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    0.3388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    1.3783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    1.4257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    0.5502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0608    1.8382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.7756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9286    0.2493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5138    0.5834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 28  1  1  1  0  0  0
  1 72  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  8  2  0  0  0  0
  5 29  1  0  0  0  0
  5 31  1  0  0  0  0
  5 71  1  0  0  0  0
  6 32  2  0  0  0  0
  7 34  2  0  0  0  0
  8 36  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 20  1  1  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 10 37  1  6  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 11 38  1  1  0  0  0
 12 15  1  0  0  0  0
 12 17  1  0  0  0  0
 12 39  1  6  0  0  0
 13 18  1  0  0  0  0
 13 21  1  0  0  0  0
 13 40  1  6  0  0  0
 14 17  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 25  1  1  0  0  0
 16 18  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 24  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 29  1  0  0  0  0
 21 30  1  6  0  0  0
 21 54  1  0  0  0  0
 22 24  2  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 24 57  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
 26 28  1  0  0  0  0
 26 61  1  0  0  0  0
 26 62  1  0  0  0  0
 27 28  1  0  0  0  0
 27 63  1  0  0  0  0
 27 64  1  0  0  0  0
 28 65  1  0  0  0  0
 29 66  1  0  0  0  0
 29 67  1  0  0  0  0
 30 68  1  0  0  0  0
 30 69  1  0  0  0  0
 30 70  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 73  1  0  0  0  0
 34 36  1  0  0  0  0
 35 36  2  0  0  0  0
 35 74  1  0  0  0  0
M  CHG  2   3  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
127604

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
893

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7uAAAAAAAAAAAAAAAAAAAAeIAAAAwYMEAAAAAAHiB8AAAHgAUCAAADxzhlgYywLLQQgChAyRiQwCCAAQhEgAomKAodJoIcKLA0dGUZAhk0IDIyAeQwPAPgACAAAQAACDAAQQACCAAQQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(1S)-1-methyl-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S)-1-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S)-1-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S)-1-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(1S)-1-methyl-2-[(7-nitrobenzofurazan-4-yl)amino]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H38N4O4/c1-16(15-29-23-8-9-24(32(34)35)26-25(23)30-36-31-26)20-6-7-21-19-5-4-17-14-18(33)10-12-27(17,2)22(19)11-13-28(20,21)3/h4,8-9,16,18-22,29,33H,5-7,10-15H2,1-3H3/t16-,18+,19+,20-,21+,22+,27+,28-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DLWLXTLRGQWGPC-XIWKFBMMSA-N

> <PUBCHEM_XLOGP3_AA>
6.4

> <PUBCHEM_EXACT_MASS>
494.289

> <PUBCHEM_MOLECULAR_FORMULA>
C28H38N4O4

> <PUBCHEM_MOLECULAR_WEIGHT>
494.636

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CNC1=CC=C(C2=NON=C12)[N+](=O)[O-])C3CCC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CNC1=CC=C(C2=NON=C12)[N+](=O)[O-])[C@H]3CC[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C

> <PUBCHEM_CACTVS_TPSA>
117

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
494.289

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
28  1  5
10  37  6
11  38  5
12  39  6
13  40  6
15  25  5
2  6  8
2  7  8
21  30  6
31  32  8
31  33  8
32  34  8
33  35  8
34  36  8
35  36  8
6  32  8
7  34  8
9  20  5

$$$$
191553
  -OEChem-03091715332D

142146  0     1  0  0  0  0  0999 V2000
   20.1865   -4.4699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4545   -4.4699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1865   -6.4699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4545   -7.4699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224   -6.4699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564   -4.9699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904   -3.4699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2158    1.7270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.0837    1.2303    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   21.0876    0.2303    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   20.2235   -0.2730    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   20.4212    2.6996    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   19.3517    1.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2115   -1.3146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.8182    1.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3556    0.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4096    2.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9995   -0.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7505    3.4413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3478    2.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
191553

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1200

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
24

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OAAAAAAAAAAAAAAAAAAAAYAAAAA0YIEAAAAAAGCAAAAAGgAACAAADxSwgAMCCAAABgCIAiDSCAAAAAAgAAAACAEAAAgREBIAAQAiQAAFwAAPAAPI6PyPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,3S,4S,5R,6R)-6-[[(10R,13R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl hexadecanoate

> <PUBCHEM_IUPAC_CAS_NAME>
hexadecanoic acid [(2R,3S,4S,5R,6R)-6-[[(10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-2-oxanyl]methyl ester

> <PUBCHEM_IUPAC_NAME>
[(2R,3S,4S,5R,6R)-6-[[(10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl hexadecanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,3S,4S,5R,6R)-6-[[(10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-tris(oxidanyl)oxan-2-yl]methyl hexadecanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
palmitic acid [(2R,3S,4S,5R,6R)-6-[[(10R,13R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C49H86O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-43(50)54-33-42-44(51)45(52)46(53)47(56-42)55-37-28-30-48(5)36(32-37)24-25-38-40-27-26-39(35(4)22-20-21-34(2)3)49(40,6)31-29-41(38)48/h24,34-35,37-42,44-47,51-53H,7-23,25-33H2,1-6H3/t35-,37?,38?,39?,40?,41?,42-,44-,45+,46-,47-,48+,49-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YPMUZVRAVKLKGC-SYEUUKIFSA-N

> <PUBCHEM_XLOGP3_AA>
14.3

> <PUBCHEM_EXACT_MASS>
786.637

> <PUBCHEM_MOLECULAR_FORMULA>
C49H86O7

> <PUBCHEM_MOLECULAR_WEIGHT>
787.22

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCC(=O)OCC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5C(C)CCCC(C)C)C)C)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2CC[C@@]3(C4CC[C@]5(C(C4CC=C3C2)CCC5[C@H](C)CCCC(C)C)C)C)O)O)O

> <PUBCHEM_CACTVS_TPSA>
105

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
786.637

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
56

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
32  1  5
10  58  3
11  59  3
12  60  3
14  24  5
19  29  6
28  87  3
34  3  6
38  40  5
35  4  5
39  5  6
8  20  5
9  57  3

$$$$
101706610
  -OEChem-03091715332D

111115  0     1  0  0  0  0  0999 V2000
    8.8487   -1.5239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9884   -0.0205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1166   -1.5133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1205   -0.5172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6066   -4.1172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1100   -3.2377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200   -0.6415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -0.6338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1033   -4.9813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6066   -4.1095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2417    1.5285    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2417    0.5285    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3757    0.0285    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5097    0.5285    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1880    1.8332    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3757    2.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5997    0.0216    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.1880    0.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5097    1.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7716    1.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3918   -1.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4986    2.7837    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2417    2.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5917   -1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6729    0.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4937   -1.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6074    1.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6562   -1.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7250    0.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4771    2.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7166   -1.0272    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8308    3.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7878    3.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7663    4.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0770    5.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9846   -1.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1166   -1.5172    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.0555    5.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4091    5.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6133   -2.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1100   -3.2492    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6133   -2.3774    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1100   -3.2454    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6133   -2.3736    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1166   -1.5056    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1033   -4.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1166   -1.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5999   -5.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3317   -0.3168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1151   -0.3908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2458    0.9535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0277    1.9651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7742    2.5034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9772    2.5034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9369   -0.3432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7253   -0.0855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2976    2.1111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8991    1.4208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2324    0.6137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2324    1.4432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6098   -1.5934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0009   -0.8975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6912    3.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8617    2.5285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2417    3.1485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6217    2.5285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0811    1.0524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    1.0677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2274    1.0168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6122    1.6416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9874    1.0264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2589   -2.0457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0572   -2.0426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5204    0.6430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1133   -0.0436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4977    2.3703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0910    2.9026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7154   -1.6472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2923    3.9421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4167    3.9895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3693    3.1140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7672    4.5601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1740    4.0278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7869    3.5270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   19.1833    4.6967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8706    6.2556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9951    6.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9477    5.4274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6621    5.4313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9276    5.9101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0867   -2.7855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0898   -1.9884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7979   -3.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1911   -1.6397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4900   -3.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5847   -0.2051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9933   -2.3712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9866   -4.1071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2266   -4.1196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7366   -1.5080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4900   -3.2353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5332   -1.7116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2220   -2.1128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3120   -0.1034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0642   -5.5294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2879   -6.3772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1357   -6.1536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 31  1  1  1  0  0  0
  1 36  1  0  0  0  0
  2 36  2  0  0  0  0
  3 37  1  0  0  0  0
  3 42  1  0  0  0  0
 37  4  1  1  0  0  0
  4 99  1  0  0  0  0
 41  5  1  6  0  0  0
  5102  1  0  0  0  0
 44  6  1  6  0  0  0
  6104  1  0  0  0  0
 45  7  1  1  0  0  0
  7107  1  0  0  0  0
  8 47  1  0  0  0  0
  8111  1  0  0  0  0
  9 46  2  0  0  0  0
 43 10  1  1  0  0  0
 10 46  1  0  0  0  0
 10101  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 23  1  1  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 12 49  1  6  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 13 50  1  1  0  0  0
 14 17  1  0  0  0  0
 14 19  1  0  0  0  0
 14 51  1  6  0  0  0
 15 20  1  0  0  0  0
 15 22  1  0  0  0  0
 15 52  1  6  0  0  0
 16 19  1  0  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 27  1  1  0  0  0
 18 20  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 21 26  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
 22 30  1  0  0  0  0
 22 32  1  6  0  0  0
 22 63  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 24 26  2  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 26 69  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 27 72  1  0  0  0  0
 28 31  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
 29 31  1  0  0  0  0
 29 75  1  0  0  0  0
 29 76  1  0  0  0  0
 30 33  1  0  0  0  0
 30 77  1  0  0  0  0
 30 78  1  0  0  0  0
 31 79  1  0  0  0  0
 32 80  1  0  0  0  0
 32 81  1  0  0  0  0
 32 82  1  0  0  0  0
 33 34  1  0  0  0  0
 33 83  1  0  0  0  0
 33 84  1  0  0  0  0
 34 35  1  0  0  0  0
 34 85  1  0  0  0  0
 34 86  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  1  0  0  0  0
 35 87  1  0  0  0  0
 36 37  1  0  0  0  0
 37 40  1  0  0  0  0
 38 88  1  0  0  0  0
 38 92  1  0  0  0  0
 38 93  1  0  0  0  0
 39 89  1  0  0  0  0
 39 90  1  0  0  0  0
 39 91  1  0  0  0  0
 40 41  1  0  0  0  0
 40 94  1  0  0  0  0
 40 95  1  0  0  0  0
 41 43  1  0  0  0  0
 41 96  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 97  1  1  0  0  0
 43 98  1  0  0  0  0
 44 45  1  0  0  0  0
 44100  1  0  0  0  0
 45 47  1  0  0  0  0
 45103  1  0  0  0  0
 46 48  1  0  0  0  0
 47105  1  0  0  0  0
 47106  1  0  0  0  0
 48108  1  0  0  0  0
 48109  1  0  0  0  0
 48110  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101706610

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1190

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+PAAAAAAAAAAAAAAAAAAAAYAAAAA0YIEAAAAAAGCAAAAAHgAQCAAADzzhgAYCCALABgCIAiHSGAIAAAAgAAAACIFIAAgTEBIAgQQHQAAH1gCfAAP6+fefgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-2-oxanecarboxylic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S,4S,5R,6R)-5-acetamido-2,4-bis(oxidanyl)-6-[(1R,2R)-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C38H63NO9/c1-21(2)8-7-9-22(3)27-12-13-28-26-11-10-24-18-25(14-16-36(24,5)29(26)15-17-37(27,28)6)47-35(45)38(46)19-30(42)32(39-23(4)41)34(48-38)33(44)31(43)20-40/h10,21-22,25-34,40,42-44,46H,7-9,11-20H2,1-6H3,(H,39,41)/t22-,25+,26+,27-,28+,29+,30+,31-,32-,33-,34-,36+,37-,38+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SUBZNWUCKQTMGX-PVQFMFQJSA-N

> <PUBCHEM_XLOGP3_AA>
5.9

> <PUBCHEM_EXACT_MASS>
677.45

> <PUBCHEM_MOLECULAR_FORMULA>
C38H63NO9

> <PUBCHEM_MOLECULAR_WEIGHT>
677.92

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C5(CC(C(C(O5)C(C(CO)O)O)NC(=O)C)O)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)O)C)C

> <PUBCHEM_CACTVS_TPSA>
166

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
677.45

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
48

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
14

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
31  1  5
43  10  5
11  23  5
12  49  6
13  50  5
14  51  6
15  52  6
17  27  5
22  32  6
37  4  5
42  97  5
41  5  6
44  6  6
45  7  5

$$$$
91691461
  -OEChem-03091715332D

 79 82  0     1  0  0  0  0  0999 V2000
    2.8680   -3.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.6598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251   -0.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1251   -1.6074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2591   -2.1074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -1.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4831   -2.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0713   -0.3027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2591   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0713   -1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4750   -3.1559    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2752   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6550   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3771   -3.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5562   -1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3820    0.6478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4908   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5396   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -3.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3605    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7142    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6712    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6497    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9603    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9388    3.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2925    3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2151   -2.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9985   -2.5267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1292   -1.1824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9110   -0.1708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6576    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8606    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1810   -0.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7825   -0.7151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8203   -2.4791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6087   -2.2214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4783   -4.0059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4932   -3.7293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8843   -3.0334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1158   -1.5222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1158   -0.6927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9798   -4.1527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7781   -4.1496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9644   -1.0835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1663   -1.0682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7451    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251    1.0126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5051    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5746    1.2371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1108   -1.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4956   -0.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8708   -1.1095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1423   -4.1816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9406   -4.1785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4038   -1.4929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9967   -2.1795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3811    0.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9743    0.7667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1756    1.8062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3001    1.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2527    0.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6506    2.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0574    1.8919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6702    1.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2635    1.9234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1530    3.5506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0667    2.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5455    3.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8110    3.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7540    4.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8784    4.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8310    3.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -3.1150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -3.9610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -4.1912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 30  1  0  0  0  0
  2 22  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 17  1  1  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 31  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 32  1  1  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 33  1  6  0  0  0
  7 12  1  0  0  0  0
  7 16  1  0  0  0  0
  7 19  1  1  0  0  0
  8 14  1  0  0  0  0
  8 18  1  0  0  0  0
  8 34  1  6  0  0  0
  9 10  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 14  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 15  1  0  0  0  0
 12 20  1  0  0  0  0
 12 41  1  0  0  0  0
 13 15  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 21  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  6  0  0  0
 18 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 22  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 22  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 23 25  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 25 26  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 27  1  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 70  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 29 76  1  0  0  0  0
 30 77  1  0  0  0  0
 30 78  1  0  0  0  0
 30 79  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91691461

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
626

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6IAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDAAAAAHgAEAAAADwiBAAICAAAQAAAgAQAgAAAAAAAAAAAAAAAwAAAAAAIAAAAAAAAAAAAAAAEAgMAPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E,8R,9S,10S,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-N-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-imine

> <PUBCHEM_IUPAC_CAS_NAME>
(E,8R,9S,10S,13R,14S,17R)-N-methoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-imine

> <PUBCHEM_IUPAC_NAME>
(E,8R,9S,10S,13R,14S,17R)-N-methoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-imine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E,8R,9S,10S,13R,14S,17R)-N-methoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-imine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-[(8R,9S,10S,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]-methoxy-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H49NO/c1-19(2)8-7-9-20(3)24-12-13-25-23-11-10-21-18-22(29-30-6)14-16-27(21,4)26(23)15-17-28(24,25)5/h19-21,23-26H,7-18H2,1-6H3/b29-22+/t20-,21?,23+,24-,25+,26+,27+,28-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CHNBWGCZJBZRBU-CAZYJVBASA-N

> <PUBCHEM_XLOGP3_AA>
9.5

> <PUBCHEM_EXACT_MASS>
415.381

> <PUBCHEM_MOLECULAR_FORMULA>
C28H49NO

> <PUBCHEM_MOLECULAR_WEIGHT>
415.706

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(=NOC)C4)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4[C@@]3(CC/C(=N\OC)/C4)C)C

> <PUBCHEM_CACTVS_TPSA>
21.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
415.381

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  41  3
18  24  6
3  17  5
4  31  6
5  32  5
6  33  6
7  19  5
8  34  6

$$$$
88373316
  -OEChem-03091715332D

125128  0     1  0  0  0  0  0999 V2000
   17.5883   -3.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7281   -1.8894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9814   -0.3404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.9814   -1.3404    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.1154   -1.8404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.2494   -1.3404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.9276   -0.0356    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.1154    0.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3394   -1.8472    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.9276   -1.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2494   -0.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5113   -0.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1315   -2.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2383    0.9149    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.9814    0.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3313   -2.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4125   -1.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2334   -3.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3471   -0.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3959   -3.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4647   -1.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2168    1.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4563   -2.8960    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.5705    1.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5275    2.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5060    2.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8166    3.2284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7242   -2.8894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8563   -3.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7952    3.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1488    3.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9922   -2.8827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1243   -3.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2602   -2.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3922   -3.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5281   -2.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6602   -3.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7961   -2.8627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0641   -2.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1961   -3.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3320   -2.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -2.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0714   -2.1856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8548   -2.2597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9855   -0.9154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7674    0.0962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5139    0.6346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7169    0.6346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6766   -2.2120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4650   -1.9543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0373    0.2422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6388   -0.4480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9721   -1.2551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9721   -0.4257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3495   -3.4623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7406   -2.7664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6316    0.7870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6014    0.6596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9814    1.2796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3614    0.6596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8207   -0.8165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0226   -0.8011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2358   -4.0296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9671   -0.8520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3519   -0.2273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7271   -0.8425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9986   -3.9145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7969   -3.9114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2601   -1.2258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8530   -1.9125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2374    0.5014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8306    1.0337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4551   -3.5160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0319    2.0732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1564    2.1206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1090    1.2451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5069    2.6913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9137    2.1590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.5265    1.6582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.1198    2.1905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.2307    2.7669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4559   -3.8594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2530   -3.8625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.9230    2.8279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.4018    3.5624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.6673    4.0412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.6103    4.3867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7347    4.4341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6873    3.5586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3926   -2.4093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5955   -2.4062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7239   -3.8528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5210   -3.8558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6605   -2.4026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8635   -2.3996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9919   -3.8461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7889   -3.8492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9285   -2.3959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1314   -2.3929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2598   -3.8394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0569   -3.8425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1965   -2.3893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3994   -2.3862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5278   -3.8327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3248   -3.8358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0664   -2.2360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1937   -3.9726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7324   -2.3759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9353   -2.3728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0637   -3.8194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8608   -3.8225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0003   -2.3692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2033   -2.3662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3317   -3.8127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1287   -3.8158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2683   -2.3626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4712   -2.3595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -2.7945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -3.6406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -3.8708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 23  1  1  1  0  0  0
  1 28  1  0  0  0  0
  2 28  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 48  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 49  1  1  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 50  1  6  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 51  1  6  0  0  0
  8 11  1  0  0  0  0
  8 52  1  0  0  0  0
  8 53  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  1  0  0  0
 10 12  1  0  0  0  0
 10 54  1  0  0  0  0
 10 55  1  0  0  0  0
 11 56  1  0  0  0  0
 11 57  1  0  0  0  0
 12 58  1  0  0  0  0
 12 59  1  0  0  0  0
 13 18  1  0  0  0  0
 13 60  1  0  0  0  0
 13 61  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  6  0  0  0
 14 62  1  0  0  0  0
 15 63  1  0  0  0  0
 15 64  1  0  0  0  0
 15 65  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 66  1  0  0  0  0
 17 67  1  0  0  0  0
 18 68  1  0  0  0  0
 19 69  1  0  0  0  0
 19 70  1  0  0  0  0
 19 71  1  0  0  0  0
 20 23  1  0  0  0  0
 20 72  1  0  0  0  0
 20 73  1  0  0  0  0
 21 23  1  0  0  0  0
 21 74  1  0  0  0  0
 21 75  1  0  0  0  0
 22 25  1  0  0  0  0
 22 76  1  0  0  0  0
 22 77  1  0  0  0  0
 23 78  1  0  0  0  0
 24 79  1  0  0  0  0
 24 80  1  0  0  0  0
 24 81  1  0  0  0  0
 25 26  1  0  0  0  0
 25 82  1  0  0  0  0
 25 83  1  0  0  0  0
 26 27  1  0  0  0  0
 26 84  1  0  0  0  0
 26 85  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 86  1  0  0  0  0
 28 29  1  0  0  0  0
 29 32  1  0  0  0  0
 29 87  1  0  0  0  0
 29 88  1  0  0  0  0
 30 89  1  0  0  0  0
 30 90  1  0  0  0  0
 30 91  1  0  0  0  0
 31 92  1  0  0  0  0
 31 93  1  0  0  0  0
 31 94  1  0  0  0  0
 32 33  1  0  0  0  0
 32 95  1  0  0  0  0
 32 96  1  0  0  0  0
 33 34  1  0  0  0  0
 33 97  1  0  0  0  0
 33 98  1  0  0  0  0
 34 35  1  0  0  0  0
 34 99  1  0  0  0  0
 34100  1  0  0  0  0
 35 36  1  0  0  0  0
 35101  1  0  0  0  0
 35102  1  0  0  0  0
 36 37  1  0  0  0  0
 36103  1  0  0  0  0
 36104  1  0  0  0  0
 37 38  1  0  0  0  0
 37105  1  0  0  0  0
 37106  1  0  0  0  0
 38 39  1  0  0  0  0
 38107  1  0  0  0  0
 38108  1  0  0  0  0
 39 40  1  0  0  0  0
 39109  1  0  0  0  0
 39110  1  0  0  0  0
 40 41  2  0  0  0  0
 40111  1  0  0  0  0
 41 42  1  0  0  0  0
 41112  1  0  0  0  0
 42 43  1  0  0  0  0
 42113  1  0  0  0  0
 42114  1  0  0  0  0
 43 44  1  0  0  0  0
 43115  1  0  0  0  0
 43116  1  0  0  0  0
 44 45  1  0  0  0  0
 44117  1  0  0  0  0
 44118  1  0  0  0  0
 45 46  1  0  0  0  0
 45119  1  0  0  0  0
 45120  1  0  0  0  0
 46 47  1  0  0  0  0
 46121  1  0  0  0  0
 46122  1  0  0  0  0
 47123  1  0  0  0  0
 47124  1  0  0  0  0
 47125  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
88373316

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
977

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
22

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiDSCAAAAAAgAAAICAEAAAgAABIAAQACAAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-octadec-11-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-11-octadecenoic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-octadec-11-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-octadec-11-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-octadec-11-enoic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C45H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h12-13,26,35-36,38-42H,7-11,14-25,27-34H2,1-6H3/b13-12+/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BNQAKMBVXYXXED-WPCQQANSSA-N

> <PUBCHEM_XLOGP3_AA>
16.6

> <PUBCHEM_EXACT_MASS>
650.6

> <PUBCHEM_MOLECULAR_FORMULA>
C45H78O2

> <PUBCHEM_MOLECULAR_WEIGHT>
651.117

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCC=CCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC/C=C/CCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
650.6

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
47

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  5
14  24  6
3  15  5
4  48  6
5  49  5
6  50  6
7  51  6
9  19  5

$$$$
86648143
  -OEChem-03091715332D

 79 82  0     1  0  0  0  0  0999 V2000
   14.3424    4.4902    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -4.4444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3854    4.0778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -1.3920    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -2.3920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -2.8920    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -2.3920    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750   -1.0873    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -2.8989    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -2.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -1.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -1.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -3.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857   -0.1368    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -0.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -3.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -2.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -4.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -1.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -4.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -2.8627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    0.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -3.9477    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5179    0.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    1.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    2.1767    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.7425    2.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0962    2.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0532    3.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0317    3.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -3.2372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -3.3113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -1.9670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9195   -2.3068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -1.4773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6880   -3.8180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783    0.4526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488   -0.3920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.2280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088   -0.3920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -1.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -1.8527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2993   -1.2789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -1.8941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -4.9662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -4.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -2.2774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -2.9641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848   -0.5502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780   -0.0179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -4.5677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    1.0216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    1.0690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    0.1935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    1.6396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    1.1073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.1323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4739    0.6065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0672    1.1388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9567    2.7660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7631    1.7633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3564    2.2956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5577    3.3351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6821    3.3825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6347    2.5069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0523    2.9200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6455    3.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
 24  2  1  1  0  0  0
  2 69  1  0  0  0  0
  3 31  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  1  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 33  1  6  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 34  1  1  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 35  1  6  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 36  1  6  0  0  0
  9 12  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 20  1  1  0  0  0
 11 13  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 19  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 23  1  0  0  0  0
 15 25  1  6  0  0  0
 15 47  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 24  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 24  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 23 26  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 63  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 26 27  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 28  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 72  1  0  0  0  0
 29 31  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
 30 77  1  0  0  0  0
 31 32  1  0  0  0  0
 32 78  1  0  0  0  0
 32 79  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
86648143

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
716

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAEAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgBACAABTxSggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAACggEBIAAQAAQAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8R)-1-bromo-8-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-methyl-nonan-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
(8R)-1-bromo-8-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-methyl-2-nonanone

> <PUBCHEM_IUPAC_NAME>
(8R)-1-bromo-8-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-methylnonan-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8R)-1-bromanyl-8-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxidanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-methyl-nonan-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8R)-1-bromo-8-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-methyl-nonan-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H47BrO2/c1-19(16-23(32)18-30)6-5-7-20(2)25-10-11-26-24-9-8-21-17-22(31)12-14-28(21,3)27(24)13-15-29(25,26)4/h8,19-20,22,24-27,31H,5-7,9-18H2,1-4H3/t19?,20-,22+,24+,25-,26+,27+,28+,29-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GTVAGVHEXGAAJN-YKUJFCOQSA-N

> <PUBCHEM_XLOGP3_AA>
8.5

> <PUBCHEM_EXACT_MASS>
506.276

> <PUBCHEM_MOLECULAR_FORMULA>
C29H47BrO2

> <PUBCHEM_MOLECULAR_WEIGHT>
507.597

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)CC(=O)CBr

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)CC(=O)CBr)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
506.276

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  20  5
15  25  6
24  2  5
28  30  3
4  16  5
5  33  6
6  34  5
7  35  6
8  36  6

$$$$
69177522
  -OEChem-03091715332D

 89 92  0     1  0  0  0  0  0999 V2000
    5.9866   -3.5973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9866   -3.5935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0151   -0.1776    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0151   -1.1776    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1491   -1.6776    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2830   -1.1776    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9613    0.1272    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1491    0.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3730   -1.6844    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9613   -1.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2830   -0.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5449   -0.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1651   -2.7191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2720    1.0777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0151    0.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3650   -2.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4462   -1.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2671   -3.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3808   -0.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4296   -3.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4983   -1.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4900   -2.7332    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2505    1.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6041    1.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5611    2.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4900   -2.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5396    2.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9933   -1.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8503    3.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9933   -1.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8288    3.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1825    4.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4966   -0.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4967   -0.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1050   -2.0228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8884   -2.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0192   -0.7526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8010    0.2590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5476    0.7974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7505    0.7974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7103   -2.0492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4987   -1.7915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0710    0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6725   -0.2852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0058   -1.0923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0058   -0.2628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3832   -3.2995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0151    1.4424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3951    0.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8544   -0.6537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0563   -0.6383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2695   -3.8668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0007   -0.6892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7608   -0.6797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0323   -3.7517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8306   -3.7486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2938   -1.0630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8867   -1.7497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8643    1.1966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1901    2.2835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2946   -4.1355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5602    1.8210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1535    2.3533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3054   -1.3257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2436    3.2633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6812   -2.3933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6439    4.5495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7684    4.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9567    2.9907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7210    3.7214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4355    3.7252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7010    4.2040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0801   -0.7798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3913   -0.3787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9132   -1.1956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6020   -1.5968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381    0.1901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921    0.4203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -0.4258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 22  1  1  1  0  0  0
  1 71  1  0  0  0  0
  2 26  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 36  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 37  1  1  0  0  0
  6  9  1  0  0  0  0
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  7 14  1  0  0  0  0
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  8 41  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  1  0  0  0
 10 12  1  0  0  0  0
 10 42  1  0  0  0  0
 10 43  1  0  0  0  0
 11 44  1  0  0  0  0
 11 45  1  0  0  0  0
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 12 47  1  0  0  0  0
 13 18  1  0  0  0  0
 13 48  1  0  0  0  0
 13 49  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  6  0  0  0
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 15 52  1  0  0  0  0
 15 53  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 54  1  0  0  0  0
 17 55  1  0  0  0  0
 18 56  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 19 59  1  0  0  0  0
 20 22  1  0  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 21 22  1  0  0  0  0
 21 62  1  0  0  0  0
 21 63  1  0  0  0  0
 22 26  1  0  0  0  0
 23 25  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 24 66  1  0  0  0  0
 24 67  1  0  0  0  0
 24 68  1  0  0  0  0
 25 27  1  0  0  0  0
 25 69  1  0  0  0  0
 25 70  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 72  1  0  0  0  0
 27 73  1  0  0  0  0
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 28 74  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 75  1  0  0  0  0
 30 33  1  0  0  0  0
 30 76  1  0  0  0  0
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 31 81  1  0  0  0  0
 31 82  1  0  0  0  0
 32 77  1  0  0  0  0
 32 78  1  0  0  0  0
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 33 34  1  0  0  0  0
 33 83  1  0  0  0  0
 33 84  1  0  0  0  0
 34 35  1  0  0  0  0
 34 85  1  0  0  0  0
 34 86  1  0  0  0  0
 35 87  1  0  0  0  0
 35 88  1  0  0  0  0
 35 89  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69177522

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
823

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAAD0SAgAACAAAAAgCIAqBSAAIAAAAgAAAICAFAAEgAABIAAQAAQAAEwAAIAYOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]hex-2-en-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-2-hexen-1-one

> <PUBCHEM_IUPAC_NAME>
1-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]hex-2-en-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-oxidanyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]hex-2-en-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]hex-2-en-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C33H54O2/c1-7-8-9-13-30(34)33(35)21-20-31(5)25(22-33)14-15-26-28-17-16-27(24(4)12-10-11-23(2)3)32(28,6)19-18-29(26)31/h9,13-14,23-24,26-29,35H,7-8,10-12,15-22H2,1-6H3/t24-,26+,27-,28+,29+,31+,32-,33+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OKRLGFXAAULRMW-NXBQXIQUSA-N

> <PUBCHEM_XLOGP3_AA>
9.9

> <PUBCHEM_EXACT_MASS>
482.412

> <PUBCHEM_MOLECULAR_FORMULA>
C33H54O2

> <PUBCHEM_MOLECULAR_WEIGHT>
482.793

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC=CC(=O)C1(CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC=CC(=O)[C@@]1(CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C)O

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
482.412

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
22  1  5
14  24  6
28  30  1
3  15  5
4  36  6
5  37  5
6  38  6
7  39  6
9  19  5

$$$$
130262
  -OEChem-03091715332D

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   16.6628    3.2862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1417    4.0208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4272    4.0169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4071    4.4996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7219   -5.0443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3559   -1.4267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7383   -0.8044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1159   -1.4220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1443   -4.9667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9921   -4.7431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7684   -3.8953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3221   -4.2289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 35  1  0  0  0  0
  2 24  1  0  0  0  0
  2 29  1  0  0  0  0
  3 29  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  1  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 40  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 41  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 42  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 43  1  6  0  0  0
  9 12  1  0  0  0  0
  9 44  1  0  0  0  0
  9 45  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 20  1  1  0  0  0
 11 13  1  0  0  0  0
 11 46  1  0  0  0  0
 11 47  1  0  0  0  0
 12 48  1  0  0  0  0
 12 49  1  0  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 14 19  1  0  0  0  0
 14 52  1  0  0  0  0
 14 53  1  0  0  0  0
 15 23  1  0  0  0  0
 15 25  1  6  0  0  0
 15 54  1  0  0  0  0
 16 55  1  0  0  0  0
 16 56  1  0  0  0  0
 16 57  1  0  0  0  0
 17 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
 19 60  1  0  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 20 63  1  0  0  0  0
 21 24  1  0  0  0  0
 21 64  1  0  0  0  0
 21 65  1  0  0  0  0
 22 24  1  0  0  0  0
 22 66  1  0  0  0  0
 22 67  1  0  0  0  0
 23 26  1  0  0  0  0
 23 68  1  0  0  0  0
 23 69  1  0  0  0  0
 24 70  1  0  0  0  0
 25 71  1  0  0  0  0
 25 72  1  0  0  0  0
 25 73  1  0  0  0  0
 26 27  1  0  0  0  0
 26 74  1  0  0  0  0
 26 75  1  0  0  0  0
 27 28  1  0  0  0  0
 27 76  1  0  0  0  0
 27 77  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 78  1  0  0  0  0
 29 32  1  0  0  0  0
 30 81  1  0  0  0  0
 30 82  1  0  0  0  0
 30 84  1  0  0  0  0
 31 79  1  0  0  0  0
 31 80  1  0  0  0  0
 31 83  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  2  0  0  0  0
 33 37  1  0  0  0  0
 34 36  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  1  0  0  0  0
 36 39  2  0  0  0  0
 36 85  1  0  0  0  0
 37 86  1  0  0  0  0
 37 87  1  0  0  0  0
 37 88  1  0  0  0  0
 38 89  1  0  0  0  0
 38 90  1  0  0  0  0
 38 91  1  0  0  0  0
 39 92  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
130262

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
910

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAgAAAAAAAAAAAAAAAYAAAAAwYMEAAAAAAGCBAAAAGgAgAAAADxSimAIyCIAABACIAiDSCAACAAAkAAAIiAEACMgIJjKANRiCMQAkwAEIqQeIyPCPgAACAAAQAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(10R,13R,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-iodo-2,6-dimethyl-benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
3-iodo-2,6-dimethylbenzoic acid [(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-iodo-2,6-dimethylbenzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-iodanyl-2,6-dimethyl-benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-iodo-2,6-dimethyl-benzoic acid [(10R,13R,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C36H53IO2/c1-22(2)9-8-10-23(3)29-14-15-30-28-13-12-26-21-27(17-19-35(26,6)31(28)18-20-36(29,30)7)39-34(38)33-24(4)11-16-32(37)25(33)5/h11-12,16,22-23,27-31H,8-10,13-15,17-21H2,1-7H3/t23-,27?,28?,29-,30?,31?,35+,36-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RJPYENJVQWBZAL-IPXOLVQISA-N

> <PUBCHEM_XLOGP3_AA>
12.2

> <PUBCHEM_EXACT_MASS>
644.309

> <PUBCHEM_MOLECULAR_FORMULA>
C36H53IO2

> <PUBCHEM_MOLECULAR_WEIGHT>
644.722

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=C(C=C1)I)C)C(=O)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5C(C)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=C(C=C1)I)C)C(=O)OC2CC[C@@]3(C4CC[C@@]5([C@H](CCC5C4CC=C3C2)[C@H](C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
644.309

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  20  5
15  25  6
24  2  3
32  33  8
32  34  8
33  35  8
34  36  8
35  39  8
36  39  8
4  16  5
5  11  3
6  14  3
7  12  3
8  43  6

$$$$
91748254
  -OEChem-03091715332D

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  2  7  1  0  0  0  0
  2 28  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 29  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  1  0  0  0
  4 30  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
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  6  8  1  0  0  0  0
  6 32  1  0  0  0  0
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  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
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  9 39  1  0  0  0  0
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 10 15  1  0  0  0  0
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 11 16  1  0  0  0  0
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 11 41  1  0  0  0  0
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 12 19  1  0  0  0  0
 12 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
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 15 20  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 48  1  0  0  0  0
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 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 22  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 23  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 23  2  0  0  0  0
 21 59  1  0  0  0  0
 22 24  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 25  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 65  1  0  0  0  0
 26 66  1  0  0  0  0
 26 70  1  0  0  0  0
 26 71  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91748254

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
595

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4AAAAAAAAAAAAAAAAAAAAAYAAAAAwQIAAAAAAAGCAAAAAGAAAAAAADwCAAAACAAAAAACAAiBCAAAAAAAgAAAICAAAAAgIAAIAAQAAAAAAgAAIgAMAgMAPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(10R,13R,17R)-17-(1,5-dimethylhexyl)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene

> <PUBCHEM_IUPAC_CAS_NAME>
(10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene

> <PUBCHEM_IUPAC_NAME>
(10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(10R,13R,17R)-17-(1,5-dimethylhexyl)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H44/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h6,11-12,19-20,22-25H,7-10,13-18H2,1-5H3/t20?,22?,23-,24?,25?,26+,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RLHIRZFWJBOHHD-UWOPHFKHSA-N

> <PUBCHEM_XLOGP3_AA>
9.8

> <PUBCHEM_EXACT_MASS>
368.344

> <PUBCHEM_MOLECULAR_FORMULA>
C27H44

> <PUBCHEM_MOLECULAR_WEIGHT>
368.649

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC=C4)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCCC(C)[C@H]1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CCC=C4)C)C

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
368.344

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  13  5
10  17  5
12  19  3
2  7  3
3  11  3
4  12  5
5  8  3

$$$$
71749673
  -OEChem-03091715332D

 73 76  0     1  0  0  0  0  0999 V2000
    7.9506   -4.0763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -4.0972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -1.0448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -2.0448    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -2.5448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750   -0.7401    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1968   -2.0448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0628   -0.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -2.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -2.5517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1968   -1.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -1.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    0.2104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -0.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -3.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -3.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -1.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -1.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -4.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -4.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    0.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -2.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5179    0.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -3.6005    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4749    1.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    1.5734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    2.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7309    3.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7146    2.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -2.8901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -2.9642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875   -0.6439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -1.6198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -2.9165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -2.6588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847   -0.4622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -1.1525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -1.9596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -1.1301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783    0.7997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488   -0.0448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.5752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088   -0.0448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -1.5209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -1.5056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -1.5565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993   -0.9317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -1.5469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -4.7341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -4.6190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -4.6159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848   -0.2030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    0.3293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -1.9303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -2.6169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    1.3688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    1.4162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    0.5407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -4.2205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    1.9868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    1.4545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4739    0.9537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0672    1.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.7851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1747    2.7165    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   11.7103    4.1430    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   12.3505    3.5439    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   11.1112    3.5028    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   13.3039    2.0206    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   12.5219    1.6239    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   13.0971    2.7011    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
 24  2  1  1  0  0  0
  2 66  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  1  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 30  1  6  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 31  1  1  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 32  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 33  1  6  0  0  0
  8 11  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 12  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  1  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 21  1  0  0  0  0
 13 23  1  6  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 19  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 22  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 24  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 25  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 22 24  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 24 61  1  0  0  0  0
 25 26  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 26 27  1  0  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 67  1  0  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
M  ISO  7  67   2  68   2  69   2  70   2  71   2  72   2  73   2
M  END
> <PUBCHEM_COMPOUND_CID>
71749673

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
663

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAEgAEBIAAQAAQAAEwAAIAQOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,8S,9S,10R,13R,14S)-3-hydroxy-10,13-dimethyl-17-[(1R)-5,6,6,6-tetradeuterio-1-methyl-5-(trideuteriomethyl)hexyl]-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,8S,9S,10R,13R,14S)-3-hydroxy-10,13-dimethyl-17-[(2R)-6,7,7,7-tetradeuterio-6-(trideuteriomethyl)heptan-2-yl]-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one

> <PUBCHEM_IUPAC_NAME>
(3S,8S,9S,10R,13R,14S)-3-hydroxy-10,13-dimethyl-17-[(2R)-6,7,7,7-tetradeuterio-6-(trideuteriomethyl)heptan-2-yl]-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,8S,9S,10R,13R,14S)-10,13-dimethyl-3-oxidanyl-17-[(2R)-6,7,7,7-tetradeuterio-6-(trideuteriomethyl)heptan-2-yl]-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,8S,9S,10R,13R,14S)-3-hydroxy-10,13-dimethyl-17-[(1R)-5,6,6,6-tetradeuterio-1-methyl-5-(trideuteriomethyl)hexyl]-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-23,25,28H,6-15H2,1-5H3/t18-,20+,21?,22+,23+,25+,26+,27-/m1/s1/i1D3,2D3,17D

> <PUBCHEM_IUPAC_INCHIKEY>
YIKKMWSQVKJCOP-YMQSFMNJSA-N

> <PUBCHEM_XLOGP3_AA>
7.5

> <PUBCHEM_EXACT_MASS>
407.378

> <PUBCHEM_MOLECULAR_FORMULA>
C27H44O2

> <PUBCHEM_MOLECULAR_WEIGHT>
407.69

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2C(=O)C=C4C3(CCC(C4)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
[2H]C([2H])([2H])C([2H])(CCC[C@@H](C)C1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C=C4[C@@]3(CC[C@@H](C4)O)C)C)C([2H])([2H])[2H]

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
407.378

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
7

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  18  5
13  23  6
24  2  5
3  14  5
4  30  6
5  31  5
6  12  3
7  33  6

$$$$
71311069
  -OEChem-03091715332D

 74 77  0     1  0  0  0  0  0999 V2000
    2.3121   -2.8902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8372   -0.3384    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8372   -1.3384    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9712   -1.8384    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1052   -1.3384    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7834   -0.0336    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9712    0.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1952   -1.8452    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7834   -1.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1052   -0.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3670   -0.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9872   -2.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0941    0.9169    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8372    0.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1871   -2.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2683   -1.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0892   -3.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2028   -0.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2517   -3.4365    0.0000 C   1  0  0  0  0  0  0  0  0  0  0  0
    3.3204   -1.8091    0.0000 C   1  0  0  0  0  0  0  0  0  0  0  0
   10.0726    1.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3121   -2.8940    0.0000 C   1  0  2  0  0  0  0  0  0  0  0  0
    8.4262    1.6612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3832    2.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3618    2.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6724    3.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6509    3.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0046    3.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9271   -2.1836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7106   -2.2577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8413   -0.9134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6231    0.0982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3697    0.6366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8279   -0.4236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5829   -0.8405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5638   -3.9723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7005   -1.8019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0932    0.5034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6864    1.0358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.4298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8877    2.0752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0122    2.1226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9648    1.2471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3627    2.6933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7694    2.1610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3823    1.6602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9756    2.1925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8650    3.8197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7788    2.8299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2576    3.5644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5231    4.0433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4660    4.3887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5905    4.4361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5431    3.5606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 22  1  1  1  0  0  0
  1 65  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  1  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 29  1  6  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 30  1  1  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 31  1  6  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 32  1  6  0  0  0
  7 10  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  1  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 17  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 21  1  0  0  0  0
 13 23  1  6  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 22  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 22  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 24  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 25  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 25 26  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 68  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
M  ISO  3  19  13  20  13  22  13
M  END
> <PUBCHEM_COMPOUND_CID>
71311069

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
591

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,8S,9S,10S,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
(3S,8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,8S,9S,10S,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1/i13+1,17+1,21+1

> <PUBCHEM_IUPAC_INCHIKEY>
HVYWMOMLDIMFJA-FCBPLXADSA-N

> <PUBCHEM_XLOGP3>
8.7

> <PUBCHEM_EXACT_MASS>
389.365

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O

> <PUBCHEM_MOLECULAR_WEIGHT>
389.641

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(C[13CH2][13C@@H]([13CH2]4)O)C)C

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
389.365

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
3

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
22  1  5
13  23  6
2  14  5
3  29  6
4  30  5
5  31  6
6  32  6
8  18  5

$$$$
53477901
  -OEChem-03091715332D

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 14 47  1  0  0  0  0
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 23 63  1  0  0  0  0
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 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 67  1  0  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 74  1  0  0  0  0
 28 75  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53477901

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
659

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,9S,10R,13R,14S,17R)-17-[(1S)-1,5-dimethyl-4-methylene-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methyl-5-methyleneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
(3S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methyl-5-methylidene-heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,9S,10R,13R,14S,17R)-17-[(1S)-4-isopropyl-1-methyl-pent-4-enyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18,20,22-26,29H,3,7-8,10-17H2,1-2,4-6H3/t20-,22-,23?,24+,25-,26-,27-,28+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
INDVLXYUCBVVKW-CPEKGPMFSA-N

> <PUBCHEM_XLOGP3_AA>
8.6

> <PUBCHEM_EXACT_MASS>
398.355

> <PUBCHEM_MOLECULAR_FORMULA>
C28H46O

> <PUBCHEM_MOLECULAR_WEIGHT>
398.675

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(=C)CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2CC=C4[C@@]3(CC[C@@H](C4)O)C)C

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
398.355

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
22  1  5
13  23  5
2  14  5
3  30  6
4  31  3
5  32  6
6  33  6
8  18  5

$$$$
53477888
  -OEChem-03091715332D

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  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 54  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 55  1  1  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 56  1  6  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 57  1  6  0  0  0
  8 11  1  0  0  0  0
  8 58  1  0  0  0  0
  8 59  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  1  0  0  0
 10 12  1  0  0  0  0
 10 60  1  0  0  0  0
 10 61  1  0  0  0  0
 11 62  1  0  0  0  0
 11 63  1  0  0  0  0
 12 64  1  0  0  0  0
 12 65  1  0  0  0  0
 13 18  1  0  0  0  0
 13 66  1  0  0  0  0
 13 67  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  6  0  0  0
 14 68  1  0  0  0  0
 15 69  1  0  0  0  0
 15 70  1  0  0  0  0
 15 71  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 72  1  0  0  0  0
 17 73  1  0  0  0  0
 18 74  1  0  0  0  0
 19 75  1  0  0  0  0
 19 76  1  0  0  0  0
 19 77  1  0  0  0  0
 20 23  1  0  0  0  0
 20 78  1  0  0  0  0
 20 79  1  0  0  0  0
 21 23  1  0  0  0  0
 21 80  1  0  0  0  0
 21 81  1  0  0  0  0
 22 25  1  0  0  0  0
 22 82  1  0  0  0  0
 22 83  1  0  0  0  0
 23 84  1  0  0  0  0
 24 85  1  0  0  0  0
 24 86  1  0  0  0  0
 24 87  1  0  0  0  0
 25 26  1  0  0  0  0
 25 88  1  0  0  0  0
 25 89  1  0  0  0  0
 26 27  1  0  0  0  0
 26 90  1  0  0  0  0
 26 91  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 92  1  0  0  0  0
 28 29  1  0  0  0  0
 29 32  1  0  0  0  0
 29 93  1  0  0  0  0
 29 94  1  0  0  0  0
 30 98  1  0  0  0  0
 30 99  1  0  0  0  0
 30100  1  0  0  0  0
 31 95  1  0  0  0  0
 31 96  1  0  0  0  0
 31 97  1  0  0  0  0
 32 33  1  0  0  0  0
 32101  1  0  0  0  0
 32102  1  0  0  0  0
 33 34  1  0  0  0  0
 33103  1  0  0  0  0
 33104  1  0  0  0  0
 34 35  1  0  0  0  0
 34105  1  0  0  0  0
 34106  1  0  0  0  0
 35 36  1  0  0  0  0
 35107  1  0  0  0  0
 35108  1  0  0  0  0
 36 37  1  0  0  0  0
 36109  1  0  0  0  0
 36110  1  0  0  0  0
 37 38  1  0  0  0  0
 37111  1  0  0  0  0
 37112  1  0  0  0  0
 38 39  1  0  0  0  0
 38113  1  0  0  0  0
 38114  1  0  0  0  0
 39 40  1  0  0  0  0
 39115  1  0  0  0  0
 39116  1  0  0  0  0
 40 41  1  0  0  0  0
 40117  1  0  0  0  0
 40118  1  0  0  0  0
 41 42  1  0  0  0  0
 41119  1  0  0  0  0
 41120  1  0  0  0  0
 42 43  1  0  0  0  0
 42121  1  0  0  0  0
 42122  1  0  0  0  0
 43 44  1  0  0  0  0
 43123  1  0  0  0  0
 43124  1  0  0  0  0
 44 45  2  0  0  0  0
 44125  1  0  0  0  0
 45 46  1  0  0  0  0
 45126  1  0  0  0  0
 46 47  1  0  0  0  0
 46127  1  0  0  0  0
 46128  1  0  0  0  0
 47 48  1  0  0  0  0
 47129  1  0  0  0  0
 47130  1  0  0  0  0
 48 49  1  0  0  0  0
 48131  1  0  0  0  0
 48132  1  0  0  0  0
 49 50  1  0  0  0  0
 49133  1  0  0  0  0
 49134  1  0  0  0  0
 50 51  1  0  0  0  0
 50135  1  0  0  0  0
 50136  1  0  0  0  0
 51 52  1  0  0  0  0
 51137  1  0  0  0  0
 51138  1  0  0  0  0
 52 53  1  0  0  0  0
 52139  1  0  0  0  0
 52140  1  0  0  0  0
 53141  1  0  0  0  0
 53142  1  0  0  0  0
 53143  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53477888

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1070

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
28

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiDSCAAAAAAgAAAICAEAAAgAABIAAQACAAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-tetracos-15-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-15-tetracosenoic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-tetracos-15-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-tetracos-15-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-tetracos-15-enoic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C51H90O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-31-49(52)53-44-36-38-50(5)43(40-44)32-33-45-47-35-34-46(42(4)30-28-29-41(2)3)51(47,6)39-37-48(45)50/h14-15,32,41-42,44-48H,7-13,16-31,33-40H2,1-6H3/b15-14-/t42-,44+,45+,46-,47+,48+,50+,51-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PUKCXSHDVCMMAN-FYGHJIOESA-N

> <PUBCHEM_XLOGP3_AA>
19.8

> <PUBCHEM_EXACT_MASS>
734.694

> <PUBCHEM_MOLECULAR_FORMULA>
C51H90O2

> <PUBCHEM_MOLECULAR_WEIGHT>
735.279

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCC=CCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
734.694

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
53

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  5
14  24  6
3  15  5
4  54  6
5  55  5
6  56  6
7  57  6
9  19  5

$$$$
25203119
  -OEChem-03091715332D

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 24  2  1  1  0  0  0
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  9 12  1  0  0  0  0
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 10 18  1  0  0  0  0
 10 20  1  1  0  0  0
 11 13  1  0  0  0  0
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 13 41  1  0  0  0  0
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 14 43  1  0  0  0  0
 15 23  1  0  0  0  0
 15 25  1  6  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 24  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 22 24  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 23 26  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 24 60  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 26 27  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
 27 28  1  0  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 70  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
 30 75  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25203119

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
644

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAFAIAAQAAUAAEwAAIEAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-6-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

> <PUBCHEM_IUPAC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-7-oxidanyl-heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-6-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h15,17-18,20-25,28-30H,5-14,16H2,1-4H3/t17?,18-,20+,21-,22+,23+,24?,25+,26+,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RXMHNAKZMGJANZ-LSNLNIACSA-N

> <PUBCHEM_XLOGP3_AA>
6

> <PUBCHEM_EXACT_MASS>
418.345

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O3

> <PUBCHEM_MOLECULAR_WEIGHT>
418.662

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCCC(C)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)O)C)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)CO)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(C=C4[C@@]3(CC[C@@H](C4)O)C)O)C

> <PUBCHEM_CACTVS_TPSA>
60.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
418.345

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  1  3
10  20  5
15  25  6
24  2  5
28  30  3
4  16  5
5  31  6
6  32  5
7  33  6
8  34  6

$$$$
16061341
  -OEChem-03091715332D

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 32100  1  0  0  0  0
 33 34  1  0  0  0  0
 33101  1  0  0  0  0
 33102  1  0  0  0  0
 34 35  1  0  0  0  0
 34103  1  0  0  0  0
 34104  1  0  0  0  0
 35 36  1  0  0  0  0
 35105  1  0  0  0  0
 35106  1  0  0  0  0
 36 37  2  0  0  0  0
 36107  1  0  0  0  0
 37 38  1  0  0  0  0
 37108  1  0  0  0  0
 38 39  1  0  0  0  0
 38109  1  0  0  0  0
 38110  1  0  0  0  0
 39 40  2  0  0  0  0
 39111  1  0  0  0  0
 40 41  1  0  0  0  0
 40112  1  0  0  0  0
 41 42  1  0  0  0  0
 41113  1  0  0  0  0
 41114  1  0  0  0  0
 42 43  2  0  0  0  0
 42115  1  0  0  0  0
 43 44  1  0  0  0  0
 43116  1  0  0  0  0
 44 45  1  0  0  0  0
 44117  1  0  0  0  0
 44118  1  0  0  0  0
 45 48  2  0  0  0  0
 45119  1  0  0  0  0
 46 47  1  0  0  0  0
 46 49  1  0  0  0  0
 46120  1  0  0  0  0
 46121  1  0  0  0  0
 47 48  1  0  0  0  0
 47122  1  0  0  0  0
 47123  1  0  0  0  0
 48126  1  0  0  0  0
 49 50  1  0  0  0  0
 49124  1  0  0  0  0
 49125  1  0  0  0  0
 50 51  1  0  0  0  0
 50127  1  0  0  0  0
 50128  1  0  0  0  0
 51129  1  0  0  0  0
 51130  1  0  0  0  0
 51131  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16061341

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1170

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
23

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiDSCAAAAAAgAAAICAEAAAgAABIAAQACAAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate

> <PUBCHEM_IUPAC_CAS_NAME>
(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C49H80O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-47(50)51-42-34-36-48(5)41(38-42)30-31-43-45-33-32-44(40(4)28-26-27-39(2)3)49(45,6)37-35-46(43)48/h11-12,14-15,17-18,20-21,30,39-40,42-46H,7-10,13,16,19,22-29,31-38H2,1-6H3/b12-11-,15-14-,18-17-,21-20-/t40-,42+,43+,44-,45+,46+,48+,49-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ITGTXSFLBABXQA-BMURBKCOSA-N

> <PUBCHEM_XLOGP3_AA>
16.7

> <PUBCHEM_EXACT_MASS>
700.616

> <PUBCHEM_MOLECULAR_FORMULA>
C49H80O2

> <PUBCHEM_MOLECULAR_WEIGHT>
701.177

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
700.616

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
51

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  5
14  24  6
3  15  5
4  52  6
5  53  5
6  54  6
7  55  6
9  19  5

$$$$
14274981
  -OEChem-03091715332D

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 10 56  1  0  0  0  0
 11 57  1  0  0  0  0
 11 58  1  0  0  0  0
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 33 99  1  0  0  0  0
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 34100  1  0  0  0  0
 34101  1  0  0  0  0
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 35102  1  0  0  0  0
 35103  1  0  0  0  0
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 37107  1  0  0  0  0
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 38108  1  0  0  0  0
 38109  1  0  0  0  0
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 39110  1  0  0  0  0
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 40113  1  0  0  0  0
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 41114  1  0  0  0  0
 41115  1  0  0  0  0
 42 43  1  0  0  0  0
 42116  1  0  0  0  0
 42117  1  0  0  0  0
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 43118  1  0  0  0  0
 43119  1  0  0  0  0
 44 45  1  0  0  0  0
 44120  1  0  0  0  0
 44121  1  0  0  0  0
 45 46  1  0  0  0  0
 45122  1  0  0  0  0
 45123  1  0  0  0  0
 46 47  1  0  0  0  0
 46124  1  0  0  0  0
 46125  1  0  0  0  0
 47 48  1  0  0  0  0
 47126  1  0  0  0  0
 47127  1  0  0  0  0
 48128  1  0  0  0  0
 48129  1  0  0  0  0
 48130  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14274981

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
950

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
24

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiDSCAAAAAAgAAAACAEAAAgAABIAAQACAAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] nonadecanoate

> <PUBCHEM_IUPAC_CAS_NAME>
nonadecanoic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] nonadecanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] nonadecanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
nonadecanoic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C46H82O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-44(47)48-39-31-33-45(5)38(35-39)27-28-40-42-30-29-41(37(4)25-23-24-36(2)3)46(42,6)34-32-43(40)45/h27,36-37,39-43H,7-26,28-35H2,1-6H3/t37-,39+,40+,41-,42+,43+,45+,46-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VHYWECIJXTVRSG-TVDLSCFRSA-N

> <PUBCHEM_XLOGP3_AA>
18.1

> <PUBCHEM_EXACT_MASS>
666.631

> <PUBCHEM_MOLECULAR_FORMULA>
C46H82O2

> <PUBCHEM_MOLECULAR_WEIGHT>
667.16

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
666.631

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
48

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  5
14  24  6
3  15  5
4  49  6
5  50  5
6  51  6
7  52  6
9  19  5

$$$$
13461925
  -OEChem-03091715332D

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 29 32  1  0  0  0  0
 30 77  1  0  0  0  0
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 31 76  1  0  0  0  0
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 32 81  1  0  0  0  0
 33 34  1  0  0  0  0
 34 82  1  0  0  0  0
 34 83  1  0  0  0  0
 34 84  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13461925

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
797

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAqDSCAAAAAAgAAAACAEAAAgAABYIAQACAAAE4AAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-oxobutanoate

> <PUBCHEM_IUPAC_CAS_NAME>
3-oxobutanoic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-oxobutanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-oxidanylidenebutanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-ketobutyric acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C31H50O3/c1-20(2)8-7-9-21(3)26-12-13-27-25-11-10-23-19-24(34-29(33)18-22(4)32)14-16-30(23,5)28(25)15-17-31(26,27)6/h10,20-21,24-28H,7-9,11-19H2,1-6H3/t21-,24+,25+,26-,27+,28+,30+,31-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IEVKDEIMGJZYNI-ANSWHRQLSA-N

> <PUBCHEM_XLOGP3_AA>
9

> <PUBCHEM_EXACT_MASS>
470.376

> <PUBCHEM_MOLECULAR_FORMULA>
C31H50O3

> <PUBCHEM_MOLECULAR_WEIGHT>
470.738

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CC(=O)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)CC(=O)C)C)C

> <PUBCHEM_CACTVS_TPSA>
43.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
470.376

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
24  1  5
10  20  5
15  25  6
4  16  5
5  35  6
6  36  5
7  37  6
8  38  6

$$$$
10972057
  -OEChem-03091715332D

 81 84  0     1  0  0  0  0  0999 V2000
    4.5961   -3.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -3.6531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892   -0.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9892   -1.6074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1232   -2.1074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2572   -1.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9354   -0.3027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1232   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3472   -2.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9354   -1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2572   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5190   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1392   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2461    0.6478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9892    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3391   -3.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4203   -1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2412   -3.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3549   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4724   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2246    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.1631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5783    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5353    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5138    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8244    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8029    3.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1566    3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0792   -2.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8626   -2.5267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9933   -1.1824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7751   -0.1708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5217    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7247    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6844   -2.4791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4728   -2.2214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0451   -0.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6466   -0.7151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9799   -1.5222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9799   -0.6927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3573   -3.7293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7484   -3.0334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6394    0.5200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6092    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892    1.0126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3692    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8285   -1.0835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0304   -1.0682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2436   -4.2967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9748   -1.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3596   -0.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7349   -1.1095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0064   -4.1816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8047   -4.1785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2679   -1.4929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608   -2.1795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2452    0.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8384    0.7667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9289   -2.8500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0397    1.8062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    1.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1168    0.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5147    2.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9214    1.8919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5343    1.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1276    1.9234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1324   -2.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3353   -2.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0170    3.5506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9308    2.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4096    3.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6751    3.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6181    4.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7425    4.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6951    3.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -2.6140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.8377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -3.6855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 23  1  1  1  0  0  0
  1 27  1  0  0  0  0
  2 27  1  0  0  0  0
  2 31  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 32  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 33  1  1  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 34  1  6  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 35  1  6  0  0  0
  8 11  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  1  0  0  0
 10 12  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 18  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  6  0  0  0
 14 46  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 23  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 23  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 25  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 25 26  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 28  1  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 30 76  1  0  0  0  0
 30 77  1  0  0  0  0
 30 78  1  0  0  0  0
 31 79  1  0  0  0  0
 31 80  1  0  0  0  0
 31 81  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10972057

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
639

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAMCCAAABACAAiBCAAAAAAAgAAAACAAAAAgQAAIAAQAgAAAEwAAMAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,8S,9S,10R,13R,14S,17R)-3-(methoxymethoxy)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

> <PUBCHEM_IUPAC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-3-(methoxymethoxy)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-3-(methoxymethoxy)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H50O2/c1-20(2)8-7-9-21(3)25-12-13-26-24-11-10-22-18-23(31-19-30-6)14-16-28(22,4)27(24)15-17-29(25,26)5/h10,20-21,23-27H,7-9,11-19H2,1-6H3/t21-,23+,24+,25-,26+,27+,28+,29-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IOJKSDQZWPLHKY-AXYOXNHISA-N

> <PUBCHEM_XLOGP3_AA>
9

> <PUBCHEM_EXACT_MASS>
430.381

> <PUBCHEM_MOLECULAR_FORMULA>
C29H50O2

> <PUBCHEM_MOLECULAR_WEIGHT>
430.717

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OCOC)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OCOC)C)C

> <PUBCHEM_CACTVS_TPSA>
18.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
430.381

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  5
14  24  6
3  15  5
4  32  6
5  33  5
6  34  6
7  35  6
9  19  5

$$$$
10795610
  -OEChem-03091715332D

135141  0     1  0  0  0  0  0999 V2000
    9.4651   -4.4699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -4.4699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -6.4699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -7.4699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -6.4699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -4.9699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.4699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.9699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
10795610

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1430

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
14

> <PUBCHEM_CACTVS_HBOND_DONOR>
8

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PAAAAAAAAAAAAAAAAAAAAYAAAAA0aJECAAAAAGCAAAAAGgAACAAADxSwgAMCCAAABgCAAiBCAAAAAAAgAAAACAAAAAgREAIAAQAiQAAFwAAPAAPA4PwPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl]oxy-6-methyl-tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxy-2-(hydroxymethyl)-5-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]-3-oxanyl]oxy]-6-methyloxane-3,4,5-triol

> <PUBCHEM_IUPAC_NAME>
(2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4-oxidanyl-oxan-3-yl]oxy-6-methyl-oxane-3,4,5-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxy-2-methylol-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl]oxy-6-methyl-tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C45H76O14/c1-21(2)9-8-10-22(3)28-13-14-29-27-12-11-25-19-26(15-17-44(25,6)30(27)16-18-45(28,29)7)56-43-40(59-42-37(52)35(50)33(48)24(5)55-42)38(53)39(31(20-46)57-43)58-41-36(51)34(49)32(47)23(4)54-41/h11,21-24,26-43,46-53H,8-10,12-20H2,1-7H3/t22-,23+,24+,26+,27+,28-,29+,30+,31-,32+,33+,34-,35-,36-,37-,38+,39-,40-,41+,42+,43-,44+,45-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YAEVVVONMGQOPC-LQSHAONQSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
840.524

> <PUBCHEM_MOLECULAR_FORMULA>
C45H76O14

> <PUBCHEM_MOLECULAR_WEIGHT>
841.089

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(C(C(C(O1)OC2C(OC(C(C2O)OC3C(C(C(C(O3)C)O)O)O)OC4CCC5(C6CCC7(C(C6CC=C5C4)CCC7C(C)CCCC(C)C)C)C)CO)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)O[C@H]4CC[C@@]5([C@H]6CC[C@]7([C@H]([C@@H]6CC=C5C4)CC[C@@H]7[C@H](C)CCCC(C)C)C)C)CO)O)O)O

> <PUBCHEM_CACTVS_TPSA>
217

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
840.524

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
59

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
23

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
35  1  5
39  1  5
51  10  5
53  11  6
54  12  6
55  13  6
57  14  5
15  27  5
16  60  6
17  61  5
18  62  6
19  63  6
21  31  5
26  36  6
41  3  6
48  3  6
42  4  5
43  47  5
44  5  6
50  5  5
52  58  5
56  59  6
49  9  5

$$$$
6453303
  -OEChem-03091715332D

 75 78  0     1  0  0  0  0  0999 V2000
    4.4323   -0.6076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -3.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -0.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -1.6074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -2.1074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -1.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750   -0.3027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -2.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    0.6478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -3.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -3.1631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5179    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7425    3.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0962    3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -2.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -2.5267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -1.1824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7148   -0.1708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -2.4791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -2.2214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847   -0.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -0.7151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -1.5222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.6927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -3.7293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -3.0334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783    1.2371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.0126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -1.0835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -1.0682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -4.2967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9042   -1.2267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5110   -0.5333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -4.1816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -4.1785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -1.4929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -2.1795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848    0.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    0.7667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -3.7831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    1.8062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    1.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    0.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    2.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    1.8919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4371    0.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4739    1.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0672    1.9234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1781    2.4998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8704    2.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3492    3.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6147    3.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5577    4.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6821    4.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6347    3.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 65  1  0  0  0  0
 23  2  1  1  0  0  0
  2 66  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 30  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 31  1  1  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 32  1  6  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 33  1  6  0  0  0
  8 11  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  1  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 18  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  6  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 23  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 23  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 25  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 23 59  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 26  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 26 27  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6453303

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
610

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEwAAIAAOA4PQPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,8S,9S,10S,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,8S,9S,10S,13R,14S,17R)-10-(hydroxymethyl)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
(3S,8S,9S,10S,13R,14S,17R)-10-(hydroxymethyl)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,8S,9S,10S,13R,14S,17R)-10-(hydroxymethyl)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,8S,9S,10S,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-13-methyl-10-methylol-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O2/c1-18(2)6-5-7-19(3)23-10-11-24-22-9-8-20-16-21(29)12-15-27(20,17-28)25(22)13-14-26(23,24)4/h8,18-19,21-25,28-29H,5-7,9-17H2,1-4H3/t19-,21+,22+,23-,24+,25+,26-,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YRWIUNJQYGATHV-FTLVODPJSA-N

> <PUBCHEM_XLOGP3_AA>
7.3

> <PUBCHEM_EXACT_MASS>
402.35

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O2

> <PUBCHEM_MOLECULAR_WEIGHT>
402.663

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)CO)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)CO)C

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
402.35

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  24  6
23  2  5
3  15  5
4  30  6
5  31  5
6  32  6
7  33  6
9  19  5

$$$$
121225712
  -OEChem-03091715332D

 91 92  0     1  0  0  0  0  0999 V2000
    7.8022    5.9632    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
    7.9784    4.9789    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
    6.0511   11.5060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934    6.0300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6561   10.4794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5422    7.4085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6276    2.4850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1253    3.3548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1106   14.0339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8022    5.9607    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    5.4650    5.0915    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    8.4702    5.0915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9684    3.7220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1209    5.0843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4344    8.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9297    5.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1330    7.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8974    5.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4355    8.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9297    4.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8416    8.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1339    6.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7704    7.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8974    4.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1653    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7380    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2427    9.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1988    3.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2116    5.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0377    5.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1665    3.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0111    8.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0637    4.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0071    5.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4678    2.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7704    3.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4690    2.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0712    4.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0071    4.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7715    3.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8028    6.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0618    1.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6499   10.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4157    6.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7971    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8056    4.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1041    0.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7262    4.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6231    4.2170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6232    4.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1253    3.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3255    9.2121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4137    8.4200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5892    6.6183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7986    6.7191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7269    7.2661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1746    7.2679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7588    9.4411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6706   10.2333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7626    2.9482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7562    5.3903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5469    5.2896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5181    8.5241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3680    9.3880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5041    9.2378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7537    4.6278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5268    3.7809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737    3.5540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2013    2.9420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1783    5.7379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2962    6.6068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4273    6.7246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5624    0.9804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4293    0.8486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5611    1.7154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1909    1.5418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7299    3.4070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6882    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7103    0.3297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2212    4.0397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8019    5.0283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6836   12.0054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2431    4.2186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0698    3.9348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7677    3.6116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7409    5.0859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5100    5.1904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0076    2.4834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6476   14.3439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5737   14.3439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 50  1  0  0  0  0
  3 43  1  0  0  0  0
  3 82  1  0  0  0  0
  4 44  1  0  0  0  0
  4 83  1  0  0  0  0
  5 43  2  0  0  0  0
  6 44  2  0  0  0  0
  7 51  1  0  0  0  0
  7 89  1  0  0  0  0
  8 51  2  0  0  0  0
  9 90  1  0  0  0  0
  9 91  1  0  0  0  0
 10 17  1  0  0  0  0
 10 23  1  0  0  0  0
 11 18  1  0  0  0  0
 11 24  1  0  0  0  0
 12 30  2  0  0  0  0
 12 38  1  0  0  0  0
 13 31  1  0  0  0  0
 13 36  2  0  0  0  0
 49 14  1  6  0  0  0
 14 87  1  0  0  0  0
 14 88  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  2  0  0  0  0
 15 21  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 16 22  1  0  0  0  0
 17 25  2  0  0  0  0
 18 25  1  0  0  0  0
 19 23  1  0  0  0  0
 19 32  1  0  0  0  0
 20 24  2  0  0  0  0
 20 33  1  0  0  0  0
 21 27  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 29  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 23 26  2  0  0  0  0
 24 28  1  0  0  0  0
 25 56  1  0  0  0  0
 26 30  1  0  0  0  0
 26 57  1  0  0  0  0
 27 43  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
 28 31  2  0  0  0  0
 28 60  1  0  0  0  0
 29 44  1  0  0  0  0
 29 61  1  0  0  0  0
 29 62  1  0  0  0  0
 30 34  1  0  0  0  0
 31 35  1  0  0  0  0
 32 63  1  0  0  0  0
 32 64  1  0  0  0  0
 32 65  1  0  0  0  0
 33 66  1  0  0  0  0
 33 67  1  0  0  0  0
 33 68  1  0  0  0  0
 34 39  2  0  0  0  0
 34 41  1  0  0  0  0
 35 37  2  0  0  0  0
 35 45  1  0  0  0  0
 36 37  1  0  0  0  0
 36 40  1  0  0  0  0
 37 42  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 39 46  1  0  0  0  0
 40 69  1  0  0  0  0
 41 70  1  0  0  0  0
 41 71  1  0  0  0  0
 41 72  1  0  0  0  0
 42 73  1  0  0  0  0
 42 74  1  0  0  0  0
 42 75  1  0  0  0  0
 45 47  2  0  0  0  0
 45 76  1  0  0  0  0
 46 48  2  0  0  0  0
 46 77  1  0  0  0  0
 47 78  1  0  0  0  0
 47 79  1  0  0  0  0
 48 80  1  0  0  0  0
 48 81  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 49 84  1  0  0  0  0
 50 85  1  0  0  0  0
 50 86  1  0  0  0  0
M  CHG  4   1   3   2  -1  10  -1  11  -1
M  END
> <PUBCHEM_COMPOUND_CID>
121225712

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1080

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
13

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/uABAAAAgAAAAAAAAAAAAAWLFiwAAAAAAAAAAAAAB/gAAHgQQCAAADCjF3gSyyLJIEgCoAyTyTACCgCAhAiAImKGwZJgKIHLA0NGEZAhkkADIyAeY2fOegAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ferric;(2R)-2-amino-3-hydroxy-3-oxo-propane-1-thiolate;3-[18-(2-carboxyethyl)-3,7,12,17-tetramethyl-8,13-divinyl-porphyrin-21,24-diid-2-yl]propanoic acid;hydrate

> <PUBCHEM_IUPAC_CAS_NAME>
(2R)-2-amino-3-hydroxy-3-oxo-1-propanethiolate;3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-2-porphyrin-21,24-diidyl]propanoic acid;iron(3+);hydrate

> <PUBCHEM_IUPAC_NAME>
(2R)-2-amino-3-hydroxy-3-oxopropane-1-thiolate;3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethylporphyrin-21,24-diid-2-yl]propanoic acid;iron(3+);hydrate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-2-azanyl-3-oxidanyl-3-oxidanylidene-propane-1-thiolate;3-[8,13-bis(ethenyl)-18-(3-hydroxy-3-oxopropyl)-3,7,12,17-tetramethyl-porphyrin-21,24-diid-2-yl]propanoic acid;iron(3+);hydrate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
ferric;(2R)-2-amino-3-hydroxy-3-keto-propane-1-thiolate;3-[18-(2-carboxyethyl)-3,7,12,17-tetramethyl-8,13-divinyl-porphine-21,24-diid-2-yl]propionic acid;hydrate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C34H34N4O4.C3H7NO2S.Fe.H2O/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;4-2(1-7)3(5)6;;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);2,7H,1,4H2,(H,5,6);;1H2/q;;+3;/p-3/t;2-;;/m.0../s1

> <PUBCHEM_IUPAC_INCHIKEY>
JXTUVEVPOSTTCZ-IDMSKUQBSA-K

> <PUBCHEM_EXACT_MASS>
754.2

> <PUBCHEM_MOLECULAR_FORMULA>
C37H40FeN5O7S

> <PUBCHEM_MOLECULAR_WEIGHT>
754.66

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C2=CC3=C(C(=C([N-]3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1[N-]2)C=C)C)C=C)C)C)CCC(=O)O)CCC(=O)O.C(C(C(=O)O)N)[S-].O.[Fe+3]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C2=CC3=C(C(=C([N-]3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1[N-]2)C=C)C)C=C)C)C)CCC(=O)O)CCC(=O)O.C([C@@H](C(=O)O)N)[S-].O.[Fe+3]

> <PUBCHEM_CACTVS_TPSA>
168

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
754.2

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
51

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
4

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1001

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  17  8
10  23  8
11  18  8
11  24  8
12  30  8
12  38  8
13  31  8
13  36  8
49  14  6
15  17  8
15  19  8
16  18  8
16  20  8
17  25  8
18  25  8
19  23  8
20  24  8
23  26  8
24  28  8
26  30  8
28  31  8
36  40  8
38  40  8

$$$$
91872606
  -OEChem-03091715332D

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   19.5173   -0.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   20.4636   -1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7853   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0472   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6674   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7742    0.6478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.5173    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8673   -3.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9485   -1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.7527    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9922   -3.1631    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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   22.0634    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0419    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3526    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9282   -3.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0641   -3.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1961   -3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3320   -3.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6000   -3.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8680   -3.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.5080   -1.5222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   20.1374    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5173    1.0126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 32 90  1  0  0  0  0
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 41107  1  0  0  0  0
 41108  1  0  0  0  0
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 42109  1  0  0  0  0
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 43112  1  0  0  0  0
 43113  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91872606

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
877

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
19

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiBCCAAAAAAgAAAACAAAAAgQAAIAAQAgAAAEwAAMAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] dodecyl carbonate

> <PUBCHEM_IUPAC_CAS_NAME>
carbonic acid [(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] dodecyl ester

> <PUBCHEM_IUPAC_NAME>
[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] dodecyl carbonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] dodecyl carbonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
carbonic acid [(8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] lauryl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C40H70O3/c1-7-8-9-10-11-12-13-14-15-16-28-42-38(41)43-33-24-26-39(5)32(29-33)20-21-34-36-23-22-35(31(4)19-17-18-30(2)3)40(36,6)27-25-37(34)39/h20,30-31,33-37H,7-19,21-29H2,1-6H3/t31-,33?,34+,35-,36+,37+,39+,40-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PKYYPLNVJTUARH-NKPPYLEGSA-N

> <PUBCHEM_XLOGP3_AA>
15.1

> <PUBCHEM_EXACT_MASS>
598.532

> <PUBCHEM_MOLECULAR_FORMULA>
C40H70O3

> <PUBCHEM_MOLECULAR_WEIGHT>
598.997

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCOC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCOC(=O)OC1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
35.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
598.532

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
43

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
24  1  3
10  20  5
15  25  6
4  16  5
5  44  6
6  45  5
7  46  6
8  47  6

$$$$
86607619
  -OEChem-03091715332D

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   12.3854    2.7306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6996    1.4482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3209    3.3492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9852    4.8378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9288   -3.7392    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -4.2392    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -3.7392    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750   -2.4345    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.8750   -4.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -2.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -3.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -5.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3599   -3.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -5.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -3.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -5.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -4.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642   -1.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -5.2949    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5179   -0.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749   -0.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7640    0.8295    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.7425    1.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0962    1.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0532    1.9863    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0317    2.1925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3424    3.1430    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6960    3.6811    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6745    3.8873    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0282    4.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -4.5844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -4.6585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -3.3142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7148   -2.3026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613   -1.7643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643   -1.7643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -4.6108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -4.3532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847   -2.1566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -2.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -3.6539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -2.8245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -5.8611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -5.1652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9288   -1.1192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088   -1.7392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -3.2153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -3.1999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -6.4285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -3.2509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993   -2.6261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -3.2413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -6.3134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -6.3103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -3.6246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -4.3113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848   -1.8974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780   -1.3651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -5.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793   -0.3256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038   -0.2782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564   -1.1537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    0.2924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611   -0.2399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4739   -0.7407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0672   -0.2083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.4795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9567    1.4188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7631    0.4161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3564    0.9484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5577    1.9879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6821    2.0353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6347    1.1598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4465    1.8584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8391    1.6032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7564    2.6815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0894    3.5532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2812    4.0152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3062    1.5760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4813    4.7174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6456    3.9375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5135    3.9386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5919    4.9657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9248    5.8374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 27  1  1  1  0  0  0
  1 78  1  0  0  0  0
  2 34  1  0  0  0  0
  2 37  1  0  0  0  0
 35  3  1  1  0  0  0
  3 90  1  0  0  0  0
 36  4  1  6  0  0  0
  4 93  1  0  0  0  0
 38  5  1  6  0  0  0
  5 94  1  0  0  0  0
  6 39  1  0  0  0  0
  6 95  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  1  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 40  1  6  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 41  1  1  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 42  1  6  0  0  0
 11 16  1  0  0  0  0
 11 18  1  0  0  0  0
 11 43  1  6  0  0  0
 12 15  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 23  1  1  0  0  0
 14 16  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 17 22  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 18 26  1  0  0  0  0
 18 28  1  6  0  0  0
 18 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 22  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 27  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 25 27  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 29  1  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 27 70  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 29 30  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 30 31  1  0  0  0  0
 30 76  1  0  0  0  0
 30 77  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 79  1  0  0  0  0
 34 32  1  6  0  0  0
 32 80  1  0  0  0  0
 32 81  1  0  0  0  0
 33 82  1  0  0  0  0
 33 83  1  0  0  0  0
 33 84  1  0  0  0  0
 34 35  1  0  0  0  0
 34 85  1  0  0  0  0
 35 36  1  0  0  0  0
 35 86  1  0  0  0  0
 36 38  1  0  0  0  0
 36 87  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  6  0  0  0
 37 88  1  0  0  0  0
 38 89  1  0  0  0  0
 39 91  1  0  0  0  0
 39 92  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
86607619

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
876

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OAAAAAAAAAAAAAAAAAAAAYAAAAA0YIEAAAAAAGCAAAAAGgAACAAADxSggAICAAAABgCAAiBCAAAAAAAgAAAACAAAAAgBEAIAAQACQAAFwAALAAPA4PQPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3R,4R,5R,6R)-2-[(6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-heptyl]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3R,4R,5R,6R)-2-[(6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl]-6-(hydroxymethyl)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_NAME>
(2S,3R,4R,5R,6R)-2-[(6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl]-6-(hydroxymethyl)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3R,4R,5R,6R)-2-[(6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxidanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-heptyl]-6-(hydroxymethyl)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3R,4R,5R,6R)-2-[(6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-heptyl]-6-methylol-tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C33H56O6/c1-19(16-27-29(36)31(38)30(37)28(18-34)39-27)6-5-7-20(2)24-10-11-25-23-9-8-21-17-22(35)12-14-32(21,3)26(23)13-15-33(24,25)4/h8,19-20,22-31,34-38H,5-7,9-18H2,1-4H3/t19?,20-,22+,23+,24-,25+,26+,27+,28-,29+,30+,31-,32+,33-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DRJRFFPWRUHADA-YLVGWTDQSA-N

> <PUBCHEM_XLOGP3_AA>
6.1

> <PUBCHEM_EXACT_MASS>
548.408

> <PUBCHEM_MOLECULAR_FORMULA>
C33H56O6

> <PUBCHEM_MOLECULAR_WEIGHT>
548.805

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)CC5C(C(C(C(O5)CO)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C

> <PUBCHEM_CACTVS_TPSA>
110

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
548.408

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
13

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
27  1  5
10  42  6
11  43  6
13  23  5
18  28  6
35  3  5
31  33  3
34  32  6
37  39  6
36  4  6
38  5  6
7  19  5
8  40  6
9  41  5

$$$$
69752158
  -OEChem-03091715332D

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    4.3756   11.6196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9736   11.1196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9288    3.6893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9288    2.6893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0628    2.1893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1968    2.6893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8750    3.9940    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0628    4.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2868    2.1824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8750    2.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1968    3.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4586    3.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0789    1.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1857    4.9445    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9288    4.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2787    1.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3599    2.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1808    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2945    3.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3433    0.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4120    2.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1642    5.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4037    1.1336    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5179    5.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4749    6.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4534    6.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7640    7.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7425    7.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0962    8.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2416   11.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1076   11.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0188    1.8440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8022    1.7699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9329    3.1143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7148    4.1259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4613    4.6642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6643    4.6642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6240    1.8176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4124    2.0753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9847    4.2719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5862    3.5816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9195    2.7745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9195    3.6040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2969    0.5674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6880    1.2632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3783    5.5338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5488    4.6893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9288    5.3093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3088    4.6893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7681    3.2132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9700    3.2285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1832    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9145    3.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2993    3.8024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6745    3.1872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 24  1  1  1  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
69752158

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
597

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7IAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAHgAQCAAADxThgAYCAABAAgCAAiBCAAAAAAAgAAAACIAAAAgAUAIAAQAAQAAE0AAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;ethane-1,2-diamine

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;ethane-1,2-diamine

> <PUBCHEM_IUPAC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;ethane-1,2-diamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;ethane-1,2-diamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-aminoethylamine;(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O.C2H8N2/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5;3-1-2-4/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3;1-4H2/t19-,21+,22+,23-,24+,25+,26+,27-;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
PVQMKWMPVPGWMR-KPNWGBFJSA-N

> <PUBCHEM_EXACT_MASS>
446.424

> <PUBCHEM_MOLECULAR_FORMULA>
C29H54N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
446.764

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C.C(CN)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C.C(CN)N

> <PUBCHEM_CACTVS_TPSA>
72.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
446.424

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
24  1  5
10  20  5
15  25  6
4  16  5
5  33  6
6  34  5
7  35  6
8  36  6

$$$$
68148179
  -OEChem-03091715332D

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 11 46  1  0  0  0  0
 12 47  1  0  0  0  0
 12 48  1  0  0  0  0
 13 49  1  0  0  0  0
 13 50  1  0  0  0  0
 14 19  1  0  0  0  0
 14 51  1  0  0  0  0
 14 52  1  0  0  0  0
 15 23  1  0  0  0  0
 15 25  1  6  0  0  0
 15 53  1  0  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 16 56  1  0  0  0  0
 17 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 57  1  0  0  0  0
 18 58  1  0  0  0  0
 19 59  1  0  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 21 24  1  0  0  0  0
 21 63  1  0  0  0  0
 21 64  1  0  0  0  0
 22 24  1  0  0  0  0
 22 65  1  0  0  0  0
 22 66  1  0  0  0  0
 23 26  1  0  0  0  0
 23 67  1  0  0  0  0
 23 68  1  0  0  0  0
 24 69  1  0  0  0  0
 25 70  1  0  0  0  0
 25 71  1  0  0  0  0
 25 72  1  0  0  0  0
 26 27  1  0  0  0  0
 26 73  1  0  0  0  0
 26 74  1  0  0  0  0
 27 28  1  0  0  0  0
 27 75  1  0  0  0  0
 27 76  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 77  1  0  0  0  0
 29 32  1  0  0  0  0
 30 78  1  0  0  0  0
 30 79  1  0  0  0  0
 30 80  1  0  0  0  0
 31 81  1  0  0  0  0
 31 82  1  0  0  0  0
 31 83  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 84  1  0  0  0  0
 34 36  2  0  0  0  0
 34 85  1  0  0  0  0
 35 37  2  0  0  0  0
 35 86  1  0  0  0  0
 36 37  1  0  0  0  0
 36 87  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68148179

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
935

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMEAAAAAAGCBAAAAHgAAAAAADxShmAIyCIAABACYBiDSCAAiAAAkAAAIiAEACMgIpjKANRiCMQAkwAEIqY+IyPCPwAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-cyanobenzoate

> <PUBCHEM_IUPAC_CAS_NAME>
4-cyanobenzoic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-cyanobenzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-cyanobenzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-cyanobenzoic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C35H49NO2/c1-23(2)7-6-8-24(3)30-15-16-31-29-14-13-27-21-28(38-33(37)26-11-9-25(22-36)10-12-26)17-19-34(27,4)32(29)18-20-35(30,31)5/h9-13,23-24,28-32H,6-8,14-21H2,1-5H3/t24-,28+,29+,30-,31+,32+,34+,35-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LYTPIAMMWRVWPO-UAHPDCBASA-N

> <PUBCHEM_XLOGP3_AA>
10.5

> <PUBCHEM_EXACT_MASS>
515.376

> <PUBCHEM_MOLECULAR_FORMULA>
C35H49NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
515.782

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C5=CC=C(C=C5)C#N)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C5=CC=C(C=C5)C#N)C)C

> <PUBCHEM_CACTVS_TPSA>
50.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
515.376

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
24  1  5
10  20  5
15  25  6
32  33  8
32  34  8
33  35  8
34  36  8
35  37  8
36  37  8
4  16  5
5  39  6
6  40  5
7  41  6
8  42  6

$$$$
66607346
  -OEChem-03091715332D

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    0.5357    0.6369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4566   13.4629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8656   12.0629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3688   11.1150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9288    3.6893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9288    2.6893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0628    2.1893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1968    2.6893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8750    3.9940    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0628    4.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2868    2.1824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8750    2.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1968    3.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4586    3.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0789    1.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1857    4.9445    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9288    4.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2787    1.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3599    2.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1808    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2945    3.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3433    0.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4120    2.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1642    5.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4037    1.1336    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5179    5.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4749    6.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4534    6.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7640    7.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7425    7.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0962    8.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5598   11.7028    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8688   12.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8688   12.6539    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1779   11.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6088   11.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0188    1.8440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8022    1.7699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9329    3.1143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7148    4.1259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4613    4.6642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6643    4.6642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6240    1.8176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4124    2.0753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9847    4.2719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5862    3.5816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9195    2.7745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9195    3.6040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2969    0.5674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6880    1.2632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3783    5.5338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5488    4.6893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9288    5.3093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3088    4.6893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7681    3.2132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9700    3.2285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1832    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9145    3.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2993    3.8024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6745    3.1872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9460    0.1151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7443    0.1182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075    2.8038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8004    2.1172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1848    4.5311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7780    5.0634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4025    0.5136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9793    6.1029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1038    6.1503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4543    6.7209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.9490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4739    5.6878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0672    6.2201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1781    6.7965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8704    6.8575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3492    7.5921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6147    8.0709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5577    8.4164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6821    8.4638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6347    7.5882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4628   11.0904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9337   13.2705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2624   12.7828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5874   13.2063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4879   11.1659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7443   11.9550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3688   10.4950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1202   11.0121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8998   10.8464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0732   13.3981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2760   11.8713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 25  1  1  1  0  0  0
  1 73  1  0  0  0  0
 34  2  1  1  0  0  0
  2 92  1  0  0  0  0
  3 36  1  0  0  0  0
  3 93  1  0  0  0  0
  4 32  1  0  0  0  0
  4 35  1  0  0  0  0
  4 89  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  1  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 37  1  6  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 38  1  1  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 39  1  6  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 40  1  6  0  0  0
 10 13  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 21  1  1  0  0  0
 12 14  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 20  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 24  1  0  0  0  0
 16 26  1  6  0  0  0
 16 51  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 18 20  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 22 25  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 23 25  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 24 27  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 26 70  1  0  0  0  0
 27 28  1  0  0  0  0
 27 71  1  0  0  0  0
 27 72  1  0  0  0  0
 28 29  1  0  0  0  0
 28 74  1  0  0  0  0
 28 75  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 76  1  0  0  0  0
 30 77  1  0  0  0  0
 30 78  1  0  0  0  0
 30 79  1  0  0  0  0
 31 80  1  0  0  0  0
 31 81  1  0  0  0  0
 31 82  1  0  0  0  0
 32 33  1  0  0  0  0
 32 36  1  6  0  0  0
 32 83  1  0  0  0  0
 33 34  1  0  0  0  0
 33 84  1  0  0  0  0
 33 85  1  0  0  0  0
 34 35  1  0  0  0  0
 34 86  1  0  0  0  0
 35 87  1  0  0  0  0
 35 88  1  0  0  0  0
 36 90  1  0  0  0  0
 36 91  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66607346

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
668

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+MAAAAAAAAAAAAAAAAAAAAeIAAAAwYIAAAAAAAGCAAAAAHgAQCAAADzzhgAYCAALAAgCAAiBCAAAAAAAgAAAACIAIAAgCEAIAgQAEQAAG0ACYAAPQ0PAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5S)-5-(hydroxymethyl)-3-pyrrolidinol

> <PUBCHEM_IUPAC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5S)-5-methylolpyrrolidin-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O.C5H11NO2/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5;7-3-4-1-5(8)2-6-4/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3;4-8H,1-3H2/t19-,21+,22+,23-,24+,25+,26+,27-;4-,5+/m10/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QKYJDWAYRDJDNL-XVJZDYCUSA-N

> <PUBCHEM_EXACT_MASS>
503.434

> <PUBCHEM_MOLECULAR_FORMULA>
C32H57NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
503.812

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C.C1C(CNC1CO)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C.C1[C@H](CN[C@@H]1CO)O

> <PUBCHEM_CACTVS_TPSA>
72.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
503.434

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
25  1  5
11  21  5
16  26  6
34  2  5
32  36  6
5  17  5
6  37  6
7  38  5
8  39  6
9  40  6

$$$$
53477893
  -OEChem-03091715332D

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 31 98  1  0  0  0  0
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 32100  1  0  0  0  0
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 33102  1  0  0  0  0
 34 35  1  0  0  0  0
 34103  1  0  0  0  0
 34104  1  0  0  0  0
 35 36  1  0  0  0  0
 35105  1  0  0  0  0
 35106  1  0  0  0  0
 36 37  1  0  0  0  0
 36107  1  0  0  0  0
 36108  1  0  0  0  0
 37 38  1  0  0  0  0
 37109  1  0  0  0  0
 37110  1  0  0  0  0
 38 39  1  0  0  0  0
 38111  1  0  0  0  0
 38112  1  0  0  0  0
 39 40  1  0  0  0  0
 39113  1  0  0  0  0
 39114  1  0  0  0  0
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 40115  1  0  0  0  0
 40116  1  0  0  0  0
 41 42  1  0  0  0  0
 41117  1  0  0  0  0
 41118  1  0  0  0  0
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 47125  1  0  0  0  0
 47126  1  0  0  0  0
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 48127  1  0  0  0  0
 48128  1  0  0  0  0
 49 50  1  0  0  0  0
 49129  1  0  0  0  0
 49130  1  0  0  0  0
 50 51  1  0  0  0  0
 50131  1  0  0  0  0
 50132  1  0  0  0  0
 51133  1  0  0  0  0
 51134  1  0  0  0  0
 51135  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53477893

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1080

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
25

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiDSCAAAAAAgAAAICAEAAAgAABIAAQACAAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,10R,13R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (13Z,16Z)-docosa-13,16-dienoate

> <PUBCHEM_IUPAC_CAS_NAME>
(13Z,16Z)-docosa-13,16-dienoic acid [(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (13Z,16Z)-docosa-13,16-dienoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (13Z,16Z)-docosa-13,16-dienoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(13Z,16Z)-docosa-13,16-dienoic acid [(3S,10R,13R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C49H84O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-47(50)51-42-34-36-48(5)41(38-42)30-31-43-45-33-32-44(40(4)28-26-27-39(2)3)49(45,6)37-35-46(43)48/h11-12,14-15,30,39-40,42-46H,7-10,13,16-29,31-38H2,1-6H3/b12-11-,15-14-/t40-,42+,43?,44?,45?,46?,48+,49-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YSGVSTJGBYXXIM-OVUVNFMNSA-N

> <PUBCHEM_XLOGP3_AA>
18.1

> <PUBCHEM_EXACT_MASS>
704.647

> <PUBCHEM_MOLECULAR_FORMULA>
C49H84O2

> <PUBCHEM_MOLECULAR_WEIGHT>
705.209

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC=CCC=CCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C3CC[C@]4(C(C3CC=C2C1)CCC4[C@H](C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
704.647

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
51

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  5
14  24  6
3  15  5
4  52  3
5  53  3
6  54  3
7  55  3
9  19  5

$$$$
53477891
  -OEChem-03091715332D

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 33 34  1  0  0  0  0
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 33100  1  0  0  0  0
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 34101  1  0  0  0  0
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 36105  1  0  0  0  0
 36106  1  0  0  0  0
 37 38  1  0  0  0  0
 37107  1  0  0  0  0
 37108  1  0  0  0  0
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 38110  1  0  0  0  0
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 47123  1  0  0  0  0
 47124  1  0  0  0  0
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 48125  1  0  0  0  0
 48126  1  0  0  0  0
 49127  1  0  0  0  0
 49128  1  0  0  0  0
 49129  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53477891

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1050

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
23

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiDSCAAAAAAgAAAICAEAAAgAABIAAQACAAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,10R,13R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (11Z,14Z)-icosa-11,14-dienoate

> <PUBCHEM_IUPAC_CAS_NAME>
(11Z,14Z)-eicosa-11,14-dienoic acid [(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (11Z,14Z)-icosa-11,14-dienoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (11Z,14Z)-icosa-11,14-dienoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(11Z,14Z)-eicosa-11,14-dienoic acid [(3S,10R,13R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C47H80O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-45(48)49-40-32-34-46(5)39(36-40)28-29-41-43-31-30-42(38(4)26-24-25-37(2)3)47(43,6)35-33-44(41)46/h11-12,14-15,28,37-38,40-44H,7-10,13,16-27,29-36H2,1-6H3/b12-11-,15-14-/t38-,40+,41?,42?,43?,44?,46+,47-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
REFJKOQDWJELKE-NJJZEKHRSA-N

> <PUBCHEM_XLOGP3_AA>
17

> <PUBCHEM_EXACT_MASS>
676.616

> <PUBCHEM_MOLECULAR_FORMULA>
C47H80O2

> <PUBCHEM_MOLECULAR_WEIGHT>
677.155

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC=CCC=CCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C3CC[C@]4(C(C3CC=C2C1)CCC4[C@H](C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
676.616

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
49

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  5
14  24  6
3  15  5
4  50  3
5  51  3
6  52  3
7  53  3
9  19  5

$$$$
52943004
  -OEChem-03091715332D

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 15 55  1  0  0  0  0
 15 56  1  0  0  0  0
 16 21  1  0  0  0  0
 16 57  1  0  0  0  0
 16 58  1  0  0  0  0
 17 25  1  0  0  0  0
 17 27  1  6  0  0  0
 17 59  1  0  0  0  0
 18 60  1  0  0  0  0
 18 61  1  0  0  0  0
 18 62  1  0  0  0  0
 19 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 63  1  0  0  0  0
 20 64  1  0  0  0  0
 21 65  1  0  0  0  0
 22 66  1  0  0  0  0
 22 67  1  0  0  0  0
 22 68  1  0  0  0  0
 23 26  1  0  0  0  0
 23 69  1  0  0  0  0
 23 70  1  0  0  0  0
 24 26  1  0  0  0  0
 24 71  1  0  0  0  0
 24 72  1  0  0  0  0
 25 28  1  0  0  0  0
 25 73  1  0  0  0  0
 25 74  1  0  0  0  0
 26 75  1  0  0  0  0
 27 76  1  0  0  0  0
 27 77  1  0  0  0  0
 27 78  1  0  0  0  0
 28 29  1  0  0  0  0
 28 79  1  0  0  0  0
 28 80  1  0  0  0  0
 29 30  1  0  0  0  0
 29 82  1  0  0  0  0
 29 83  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 84  1  0  0  0  0
 31 87  1  0  0  0  0
 31 88  1  0  0  0  0
 31 89  1  0  0  0  0
 32 85  1  0  0  0  0
 32 86  1  0  0  0  0
 32 90  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 94  1  0  0  0  0
 34 95  1  0  0  0  0
 34 96  1  0  0  0  0
 35 91  1  0  0  0  0
 35 92  1  0  0  0  0
 35 93  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 38 41  1  0  0  0  0
 38 97  1  0  0  0  0
 39 42  2  0  0  0  0
 39 98  1  0  0  0  0
 40 44  1  0  0  0  0
 40 99  1  0  0  0  0
 40100  1  0  0  0  0
 41 43  2  0  0  0  0
 41101  1  0  0  0  0
 42 43  1  0  0  0  0
 42102  1  0  0  0  0
 44103  1  0  0  0  0
 44104  1  0  0  0  0
 44105  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52943004

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
824

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OAAEAAAAAAAAAAAAAAAAAYAAAAAwYMEAAAAAAGCBAAAAGgIACAAAD1agkCIyDoAABgCIAiDSCAICCAAgJQAIiAFGCogNNiKFMx6CeCCkwBEKqAeAwPAPgCAAAAAAAADAQAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;ethyl 2-(4-chlorophenoxy)-2-methyl-propanoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-chlorophenoxy)-2-methylpropanoic acid ethyl ester;(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;ethyl 2-(4-chlorophenoxy)-2-methylpropanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;ethyl 2-(4-chloranylphenoxy)-2-methyl-propanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-chlorophenoxy)-2-methyl-propionic acid ethyl ester;(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O.C12H15ClO3/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5;1-4-15-11(14)12(2,3)16-10-7-5-9(13)6-8-10/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3;5-8H,4H2,1-3H3/t19-,21+,22+,23-,24+,25+,26+,27-;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
CDJMLBKOKAFMQY-KPNWGBFJSA-N

> <PUBCHEM_EXACT_MASS>
628.426

> <PUBCHEM_MOLECULAR_FORMULA>
C39H61ClO4

> <PUBCHEM_MOLECULAR_WEIGHT>
629.363

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C(C)(C)OC1=CC=C(C=C1)Cl.CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C(C)(C)OC1=CC=C(C=C1)Cl.C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C

> <PUBCHEM_CACTVS_TPSA>
55.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
628.426

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
44

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  48  6
12  22  5
17  27  6
26  2  5
37  38  8
37  39  8
38  41  8
39  42  8
41  43  8
42  43  8
6  18  5
7  45  6
8  46  5
9  47  6

$$$$
46781745
  -OEChem-03091715332D

 75 78  0     1  0  0  0  0  0999 V2000
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    2.5357   -3.3831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -0.3308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -1.3308    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0628   -1.8308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -1.3308    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.8750   -0.0261    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0628    0.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -1.8376    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -1.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -0.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -0.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -2.8723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1857    0.9244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    0.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -2.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -1.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -0.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -3.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -1.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    1.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -2.8865    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5179    1.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    2.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    2.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    3.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7425    3.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0962    3.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9944   -1.9473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -2.2501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7337   -1.0208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    0.0701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    0.6441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    0.6441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -2.2024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -1.9448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    0.2518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -0.4385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -1.2455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.4161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6116   -2.5551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783    1.5138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    0.6692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.2892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    0.6692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -0.8069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -0.7915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -4.0201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -0.8425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993   -0.2177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -3.9019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -1.2162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -1.9029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848    0.5110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    1.0433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -3.5065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    2.0828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    2.1302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    1.2547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9578   -3.9822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    2.7008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    2.1685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4739    1.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0672    2.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1781    2.7765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8704    2.8375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5577    4.3963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6821    4.4437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6347    3.5682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3492    3.5720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6147    4.0508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  1  0  0  0
  1 63  1  0  0  0  0
 23  2  1  1  0  0  0
  2 66  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 30  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 31  1  1  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 32  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 33  1  0  0  0  0
  8 11  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  1  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 18  1  0  0  0  0
 13 42  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  6  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 23  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 23  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 25  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 23 59  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 26  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 26 27  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 74  1  0  0  0  0
 28 75  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46781745

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
624

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAFAIAAQAAUAAEwAAIEAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,7R,8S,10R,13R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,7R,8S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

> <PUBCHEM_IUPAC_NAME>
(3S,7R,8S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,7R,8S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,7R,8S,10R,13R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-25,28-29H,6-15H2,1-5H3/t18-,20+,21?,22?,23?,24+,25+,26+,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OYXZMSRRJOYLLO-POMICMQKSA-N

> <PUBCHEM_XLOGP3_AA>
7.4

> <PUBCHEM_EXACT_MASS>
402.35

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O2

> <PUBCHEM_MOLECULAR_WEIGHT>
402.663

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)C1CCC2[C@@]1(CCC3[C@H]2[C@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
402.35

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  1  5
14  24  6
23  2  5
3  15  5
4  10  3
5  31  5
6  11  3
7  12  3
9  19  5

$$$$
3080725
  -OEChem-03091715332D

122125  0     1  0  0  0  0  0999 V2000
   15.8563   -3.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2494   -0.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.2494   -1.6074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.3834   -2.1074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.5173   -1.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.1956   -0.3027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.3834   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6073   -2.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.1956   -1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5173   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7792   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3994   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5063    0.6478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.2494    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5993   -3.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6805   -1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5014   -3.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6150   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6639   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7326   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4848    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7242   -3.1631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.8384    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7954    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7739    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9922   -3.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0846    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1243   -3.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0631    3.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4168    3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2602   -3.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3922   -3.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5281   -3.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6602   -3.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9282   -3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0641   -3.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1961   -3.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4641   -3.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -3.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -3.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3393   -2.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   23.0353   -0.1708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7819    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9848    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9446   -2.4791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7330   -2.2214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3053   -0.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9068   -0.7151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2401   -1.5222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2401   -0.6927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6175   -3.7293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   21.8694    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2494    1.0126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6294    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0887   -1.0835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2906   -1.0682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5038   -4.2967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2350   -1.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6198   -0.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9951   -1.1095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2666   -4.1816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   26.1910    2.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.6698    3.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9353    3.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9553    3.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6605   -2.6763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8635   -2.6733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9285   -2.6697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1314   -2.6666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2598   -4.1131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0569   -4.1162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1965   -2.6630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3994   -2.6599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5278   -4.1065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3248   -4.1095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4644   -2.6563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6674   -2.6532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7958   -4.0998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5928   -4.1029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7324   -2.6496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9353   -2.6466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0637   -4.0931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8608   -4.0962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0003   -2.6430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2033   -2.6399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3317   -4.0864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1287   -4.0895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2683   -2.6363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4712   -2.6332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -3.0682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -3.9143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -4.1445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 22  1  1  1  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  1  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 45  1  6  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 46  1  1  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 47  1  6  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 48  1  6  0  0  0
  7 10  1  0  0  0  0
  7 49  1  0  0  0  0
  7 50  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  1  0  0  0
  9 11  1  0  0  0  0
  9 51  1  0  0  0  0
  9 52  1  0  0  0  0
 10 53  1  0  0  0  0
 10 54  1  0  0  0  0
 11 55  1  0  0  0  0
 11 56  1  0  0  0  0
 12 17  1  0  0  0  0
 12 57  1  0  0  0  0
 12 58  1  0  0  0  0
 13 21  1  0  0  0  0
 13 23  1  6  0  0  0
 13 59  1  0  0  0  0
 14 60  1  0  0  0  0
 14 61  1  0  0  0  0
 14 62  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
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 16 64  1  0  0  0  0
 17 65  1  0  0  0  0
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 18 68  1  0  0  0  0
 19 22  1  0  0  0  0
 19 69  1  0  0  0  0
 19 70  1  0  0  0  0
 20 22  1  0  0  0  0
 20 71  1  0  0  0  0
 20 72  1  0  0  0  0
 21 24  1  0  0  0  0
 21 73  1  0  0  0  0
 21 74  1  0  0  0  0
 22 75  1  0  0  0  0
 23 76  1  0  0  0  0
 23 77  1  0  0  0  0
 23 78  1  0  0  0  0
 24 25  1  0  0  0  0
 24 79  1  0  0  0  0
 24 80  1  0  0  0  0
 25 27  1  0  0  0  0
 25 81  1  0  0  0  0
 25 82  1  0  0  0  0
 26 28  1  0  0  0  0
 26 83  1  0  0  0  0
 26 84  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 85  1  0  0  0  0
 28 31  1  0  0  0  0
 28 86  1  0  0  0  0
 28 87  1  0  0  0  0
 29 90  1  0  0  0  0
 29 91  1  0  0  0  0
 29 92  1  0  0  0  0
 30 88  1  0  0  0  0
 30 89  1  0  0  0  0
 30 93  1  0  0  0  0
 31 32  1  0  0  0  0
 31 94  1  0  0  0  0
 31 95  1  0  0  0  0
 32 33  1  0  0  0  0
 32 96  1  0  0  0  0
 32 97  1  0  0  0  0
 33 34  1  0  0  0  0
 33 98  1  0  0  0  0
 33 99  1  0  0  0  0
 34 35  1  0  0  0  0
 34100  1  0  0  0  0
 34101  1  0  0  0  0
 35 36  1  0  0  0  0
 35102  1  0  0  0  0
 35103  1  0  0  0  0
 36 37  1  0  0  0  0
 36104  1  0  0  0  0
 36105  1  0  0  0  0
 37 38  1  0  0  0  0
 37106  1  0  0  0  0
 37107  1  0  0  0  0
 38 39  1  0  0  0  0
 38108  1  0  0  0  0
 38109  1  0  0  0  0
 39 40  1  0  0  0  0
 39110  1  0  0  0  0
 39111  1  0  0  0  0
 40 41  1  0  0  0  0
 40112  1  0  0  0  0
 40113  1  0  0  0  0
 41 42  1  0  0  0  0
 41114  1  0  0  0  0
 41115  1  0  0  0  0
 42 43  1  0  0  0  0
 42116  1  0  0  0  0
 42117  1  0  0  0  0
 43 44  1  0  0  0  0
 43118  1  0  0  0  0
 43119  1  0  0  0  0
 44120  1  0  0  0  0
 44121  1  0  0  0  0
 44122  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3080725

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
827

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
21

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8IAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICAAAABACAAiBCAAAAAAAgAAAACAAAAAgAAAIAAQACAAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-3-hexadecoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,8S,9S,10R,13R,14S,17R)-3-hexadecoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

> <PUBCHEM_IUPAC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-3-hexadecoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-3-hexadecoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,8S,9S,10R,13R,14S,17R)-3-cetyloxy-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C43H78O/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-32-44-37-28-30-42(5)36(33-37)24-25-38-40-27-26-39(35(4)23-21-22-34(2)3)43(40,6)31-29-41(38)42/h24,34-35,37-41H,7-23,25-33H2,1-6H3/t35-,37+,38+,39-,40+,41+,42+,43-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UYLSRAUTYHWBOU-OMBIIZNESA-N

> <PUBCHEM_XLOGP3_AA>
16.8

> <PUBCHEM_EXACT_MASS>
610.605

> <PUBCHEM_MOLECULAR_FORMULA>
C43H78O

> <PUBCHEM_MOLECULAR_WEIGHT>
611.096

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCOC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCO[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
9.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
610.605

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
44

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
22  1  5
13  23  6
2  14  5
3  45  6
4  46  5
5  47  6
6  48  6
8  18  5

$$$$
99574691
  -OEChem-03091715332D

 78 81  0     1  0  0  0  0  0999 V2000
    7.9506   -3.1723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -3.1932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -0.1408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -1.1408    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -1.6408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -1.1408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750    0.1639    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628    0.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -1.6477    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -0.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -0.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -2.6823    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1857    1.1144    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    0.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -2.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -1.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -0.6477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -3.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -1.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    1.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -2.6965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5179    1.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    2.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9622   -4.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    2.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    3.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7425    3.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0962    4.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -1.9860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -2.0601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -0.7158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7148    0.2958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    0.8341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    0.8341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -2.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -1.7548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    0.4418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -0.2485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -1.0556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.2261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0848   -3.3023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783    1.7038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    0.8592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.4792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    0.8592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -0.6169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -0.6015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -3.8301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -0.6525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993   -0.0277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -0.6429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -3.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -3.7119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -1.0262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -1.7129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848    0.7010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    1.2333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8686   -2.3834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    2.2728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    2.3202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    1.4447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    2.8908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    2.3585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3422   -4.1794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9693   -4.7922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5821   -4.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4739    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0672    2.3900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1781    2.9664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8704    3.0275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3492    3.7620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6147    4.2408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5577    4.5863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6821    4.6337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6347    3.7582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  1  0  0  0
  1 26  1  0  0  0  0
 23  2  1  1  0  0  0
  2 69  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 31  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 32  1  1  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 33  1  6  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 34  1  6  0  0  0
  8 11  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  1  0  0  0
 10 12  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 18  1  0  0  0  0
 13 43  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  6  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 23  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 23  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 25  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 25 27  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 28  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 30 76  1  0  0  0  0
 30 77  1  0  0  0  0
 30 78  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
99574691

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
639

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAABgCAAiBCAAAAAAAgAAAACAAAAAgAFAIAIQAAUAAEwAAIIAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,7R,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-7-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,7R,8S,9S,10R,13R,14S,17R)-7-methoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
(3S,7R,8S,9S,10R,13R,14S,17R)-7-methoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,7R,8S,9S,10R,13R,14S,17R)-7-methoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,7R,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-7-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H48O2/c1-18(2)8-7-9-19(3)22-10-11-23-26-24(13-15-28(22,23)5)27(4)14-12-21(29)16-20(27)17-25(26)30-6/h17-19,21-26,29H,7-16H2,1-6H3/t19-,21+,22-,23+,24+,25+,26+,27+,28-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WCLAESSRAKSOIR-MBOCNQOASA-N

> <PUBCHEM_XLOGP3_AA>
8

> <PUBCHEM_EXACT_MASS>
416.365

> <PUBCHEM_MOLECULAR_FORMULA>
C28H48O2

> <PUBCHEM_MOLECULAR_WEIGHT>
416.69

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)OC)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C=C4[C@@]3(CC[C@@H](C4)O)C)OC)C

> <PUBCHEM_CACTVS_TPSA>
29.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
416.365

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  1  5
14  24  6
23  2  5
3  15  5
4  31  6
5  32  5
6  33  6
7  34  6
9  19  5

$$$$
69039779
  -OEChem-03091715332D

104107  0     1  0  0  0  0  0999 V2000
   11.5243   -3.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7922   -3.6531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6640   -2.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9174   -0.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9174   -1.6074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0513   -2.1074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1853   -1.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.8636   -0.3027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0513   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2753   -2.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.8636   -1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1853   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4472   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0674   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1742    0.6478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9174    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2673   -3.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3485   -1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1694   -3.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2830   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3319   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4006   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1528    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3922   -3.1631    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   17.5064    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4634    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4419    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7526    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6602   -3.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7311    3.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9282   -3.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0602   -3.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1961   -3.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3282   -3.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -3.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0073   -2.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7907   -2.5267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   18.7033   -0.1708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   15.6528    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6126   -2.4791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4010   -2.2214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2608   -4.1029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 29  1  0  0  0  0
  2 29  1  0  0  0  0
  2 32  1  0  0  0  0
  3 29  2  0  0  0  0
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  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
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 16 58  1  0  0  0  0
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 22 24  1  0  0  0  0
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 23 26  1  0  0  0  0
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 23 70  1  0  0  0  0
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 25 72  1  0  0  0  0
 25 73  1  0  0  0  0
 25 74  1  0  0  0  0
 26 27  1  0  0  0  0
 26 75  1  0  0  0  0
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 27 28  1  0  0  0  0
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 27 78  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 79  1  0  0  0  0
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 30 84  1  0  0  0  0
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 36 94  1  0  0  0  0
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 37 97  1  0  0  0  0
 38 39  1  0  0  0  0
 38 98  1  0  0  0  0
 38 99  1  0  0  0  0
 39 40  1  0  0  0  0
 39100  1  0  0  0  0
 39101  1  0  0  0  0
 40102  1  0  0  0  0
 40103  1  0  0  0  0
 40104  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69039779

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
831

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiBCCAAAAAAgAAAACAAAAAgQAAIAAQAgAAAEwAAMAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] nonyl carbonate

> <PUBCHEM_IUPAC_CAS_NAME>
carbonic acid [(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] nonyl ester

> <PUBCHEM_IUPAC_NAME>
[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] nonyl carbonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] nonyl carbonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
carbonic acid [(8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] nonyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C37H64O3/c1-7-8-9-10-11-12-13-25-39-35(38)40-30-21-23-36(5)29(26-30)17-18-31-33-20-19-32(28(4)16-14-15-27(2)3)37(33,6)24-22-34(31)36/h17,27-28,30-34H,7-16,18-26H2,1-6H3/t28-,30?,31+,32-,33+,34+,36+,37-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CLVJSPXXNWCOJH-UUHRNDPFSA-N

> <PUBCHEM_XLOGP3_AA>
13.5

> <PUBCHEM_EXACT_MASS>
556.486

> <PUBCHEM_MOLECULAR_FORMULA>
C37H64O3

> <PUBCHEM_MOLECULAR_WEIGHT>
556.916

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCOC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCOC(=O)OC1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
35.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
556.486

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
24  1  3
10  20  5
15  25  6
4  16  5
5  41  6
6  42  5
7  43  6
8  44  6

$$$$
69039382
  -OEChem-03091715332D

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    7.1961   -3.6531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0679   -2.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.8673    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8458    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3320   -3.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8608   -4.1229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0003   -2.6697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2033   -2.6666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3317   -4.1131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1287   -4.1162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2683   -2.6630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4712   -2.6599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4619   -3.9410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -4.1712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 29  1  0  0  0  0
  2 29  1  0  0  0  0
  2 32  1  0  0  0  0
  3 29  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  1  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 38  1  6  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
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  9 43  1  0  0  0  0
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 16 55  1  0  0  0  0
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 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 56  1  0  0  0  0
 18 57  1  0  0  0  0
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 21 24  1  0  0  0  0
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 21 63  1  0  0  0  0
 22 24  1  0  0  0  0
 22 64  1  0  0  0  0
 22 65  1  0  0  0  0
 23 26  1  0  0  0  0
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 24 68  1  0  0  0  0
 25 69  1  0  0  0  0
 25 70  1  0  0  0  0
 25 71  1  0  0  0  0
 26 27  1  0  0  0  0
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 27 28  1  0  0  0  0
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 33 85  1  0  0  0  0
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 34 88  1  0  0  0  0
 35 36  1  0  0  0  0
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 35 90  1  0  0  0  0
 36 37  1  0  0  0  0
 36 91  1  0  0  0  0
 36 92  1  0  0  0  0
 37 93  1  0  0  0  0
 37 94  1  0  0  0  0
 37 95  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69039382

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
786

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiBCCAAAAAAgAAAACAAAAAgQAAIAAQAgAAAEwAAMAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexyl carbonate

> <PUBCHEM_IUPAC_CAS_NAME>
carbonic acid [(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexyl ester

> <PUBCHEM_IUPAC_NAME>
[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexyl carbonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexyl carbonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
carbonic acid [(8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C34H58O3/c1-7-8-9-10-22-36-32(35)37-27-18-20-33(5)26(23-27)14-15-28-30-17-16-29(25(4)13-11-12-24(2)3)34(30,6)21-19-31(28)33/h14,24-25,27-31H,7-13,15-23H2,1-6H3/t25-,27?,28+,29-,30+,31+,33+,34-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FKPRFOWGXDAFNL-RIIUZTBSSA-N

> <PUBCHEM_XLOGP3_AA>
11.9

> <PUBCHEM_EXACT_MASS>
514.439

> <PUBCHEM_MOLECULAR_FORMULA>
C34H58O3

> <PUBCHEM_MOLECULAR_WEIGHT>
514.835

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCOC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCOC(=O)OC1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
35.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
514.439

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
24  1  3
10  20  5
15  25  6
4  16  5
5  38  6
6  39  5
7  40  6
8  41  6

$$$$
68468092
  -OEChem-03091715332D

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    4.2033   -2.6599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3317   -4.1065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2683   -2.6563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4712   -2.6532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4619   -3.9343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -4.1645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 29  1  0  0  0  0
  2 29  1  0  0  0  0
  2 32  1  0  0  0  0
  3 29  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  1  0  0  0
  5  6  1  0  0  0  0
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  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
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  7 10  1  0  0  0  0
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 23 26  1  0  0  0  0
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 25 71  1  0  0  0  0
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 25 73  1  0  0  0  0
 26 27  1  0  0  0  0
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 39100  1  0  0  0  0
 39101  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68468092

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
816

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiBCCAAAAAAgAAAACAAAAAgQAAIAAQAgAAAEwAAMAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octyl carbonate

> <PUBCHEM_IUPAC_CAS_NAME>
carbonic acid [(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octyl ester

> <PUBCHEM_IUPAC_NAME>
[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octyl carbonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octyl carbonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
carbonic acid [(8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C36H62O3/c1-7-8-9-10-11-12-24-38-34(37)39-29-20-22-35(5)28(25-29)16-17-30-32-19-18-31(27(4)15-13-14-26(2)3)36(32,6)23-21-33(30)35/h16,26-27,29-33H,7-15,17-25H2,1-6H3/t27-,29?,30+,31-,32+,33+,35+,36-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
AUDCURYXLLEBIY-JSVNQTOKSA-N

> <PUBCHEM_XLOGP3_AA>
12.9

> <PUBCHEM_EXACT_MASS>
542.47

> <PUBCHEM_MOLECULAR_FORMULA>
C36H62O3

> <PUBCHEM_MOLECULAR_WEIGHT>
542.889

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCOC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCOC(=O)OC1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
35.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
542.47

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
24  1  3
10  20  5
15  25  6
4  16  5
5  40  6
6  41  5
7  42  6
8  43  6

$$$$
52946637
  -OEChem-03091715332D

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    5.9206   17.0272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 25  1  1  1  0  0  0
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 42101  1  0  0  0  0
 42102  1  0  0  0  0
 43103  1  0  0  0  0
 43104  1  0  0  0  0
 43105  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52946637

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
794

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OAAAAAAAAAAAAAAAAAAAAYAAAAAwYMEAAAAAAGCBAAAAGgAACAAADxSgmAIyBoAABgCAAiBCAAACCAAgIAAIiAAGiIgNNyKEMRqAcCIlwBUKqAfA4PwPoQABCAAIQADCAAYQADCAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;1,2,4-trimethoxy-5-[(E)-prop-1-enyl]benzene

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;1,2,4-trimethoxy-5-[(E)-prop-1-enyl]benzene

> <PUBCHEM_IUPAC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;1,2,4-trimethoxy-5-[(E)-prop-1-enyl]benzene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;1,2,4-trimethoxy-5-[(E)-prop-1-enyl]benzene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;1,2,4-trimethoxy-5-[(E)-prop-1-enyl]benzene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O.C12H16O3/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5;1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3;5-8H,1-4H3/b;6-5+/t19-,21+,22+,23-,24+,25+,26+,27-;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
TWDJDDIQYFFGMJ-BSCNLYSESA-N

> <PUBCHEM_EXACT_MASS>
594.465

> <PUBCHEM_MOLECULAR_FORMULA>
C39H62O4

> <PUBCHEM_MOLECULAR_WEIGHT>
594.921

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC=CC1=CC(=C(C=C1OC)OC)OC.CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C=C/C1=CC(=C(C=C1OC)OC)OC.C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C

> <PUBCHEM_CACTVS_TPSA>
47.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
594.465

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
43

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
25  1  5
11  21  5
16  26  6
32  33  8
32  36  8
33  37  8
34  35  8
34  36  8
35  37  8
5  17  5
6  44  6
7  45  5
8  46  6
9  47  6

$$$$
22296561
  -OEChem-03091715332D

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 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 14 19  1  0  0  0  0
 14 48  1  0  0  0  0
 14 49  1  0  0  0  0
 15 23  1  0  0  0  0
 15 25  1  6  0  0  0
 15 50  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 16 53  1  0  0  0  0
 17 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 21 24  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 22 24  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 23 26  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 24 66  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 25 69  1  0  0  0  0
 26 27  1  0  0  0  0
 26 70  1  0  0  0  0
 26 71  1  0  0  0  0
 27 28  1  0  0  0  0
 27 72  1  0  0  0  0
 27 73  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 74  1  0  0  0  0
 30 78  1  0  0  0  0
 30 79  1  0  0  0  0
 30 80  1  0  0  0  0
 31 75  1  0  0  0  0
 31 76  1  0  0  0  0
 31 77  1  0  0  0  0
 32 33  1  0  0  0  0
 32 81  1  0  0  0  0
 32 82  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 83  1  0  0  0  0
 34 84  1  0  0  0  0
 34 85  1  0  0  0  0
 34 86  1  0  0  0  0
 35 87  1  0  0  0  0
 35 88  1  0  0  0  0
 35 89  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22296561

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
769

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiBCCAAAAAAgAAAACAAAAAgQAAIAAQAgAAAEwAAMAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] isobutyl carbonate

> <PUBCHEM_IUPAC_CAS_NAME>
carbonic acid [(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylpropyl ester

> <PUBCHEM_IUPAC_NAME>
[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylpropyl carbonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylpropyl carbonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
carbonic acid [(8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] isobutyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C32H54O3/c1-21(2)9-8-10-23(5)27-13-14-28-26-12-11-24-19-25(35-30(33)34-20-22(3)4)15-17-31(24,6)29(26)16-18-32(27,28)7/h11,21-23,25-29H,8-10,12-20H2,1-7H3/t23-,25?,26+,27-,28+,29+,31+,32-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MNAUAMDEFOJPCS-MTIZRNOUSA-N

> <PUBCHEM_XLOGP3_AA>
10.9

> <PUBCHEM_EXACT_MASS>
486.407

> <PUBCHEM_MOLECULAR_FORMULA>
C32H54O3

> <PUBCHEM_MOLECULAR_WEIGHT>
486.781

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)OCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCC(C4)OC(=O)OCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
35.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
486.407

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
24  1  3
10  20  5
15  25  6
4  16  5
5  36  6
6  37  5
7  38  6
8  39  6

$$$$
21116794
  -OEChem-03091715332D

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    2.5357   -2.8713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1332   -3.8741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -0.8190    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9288    0.1810    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0628   -1.3190    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -0.8190    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2868   -1.3258    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750    0.4857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2787   -2.3674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628    0.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968    0.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -1.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -2.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -0.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -0.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -2.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    1.4363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2945   -0.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -1.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -2.3747    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1642    1.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5179    2.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    2.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    2.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    3.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7425    3.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0962    4.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -1.6642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -1.7383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -0.3940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7148    0.6176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    1.1560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9847    0.7636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    0.0734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -1.6906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -1.4329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -2.9409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -2.2450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9195    0.0957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7835   -3.3642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5818   -3.3611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -0.2951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -0.2797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    1.1810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.8010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    1.1810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -3.3931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -3.3900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783    2.0256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2993    0.2941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -0.3211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -0.7044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -1.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -2.9947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848    1.0228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    1.5551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    2.5946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    2.6420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    1.7665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    3.2127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    2.6803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1284   -4.4940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4739    2.1796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0672    2.7119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1781    3.2883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5577    4.9081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8704    3.3493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6821    4.9555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6347    4.0800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3492    4.0838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6147    4.5626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
 10  1  1  6  0  0  0
 23  2  1  1  0  0  0
  2 68  1  0  0  0  0
  3 69  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 31  1  6  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 18  1  1  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 32  1  1  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 33  1  6  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 21  1  1  0  0  0
  9 15  1  0  0  0  0
  9 20  1  0  0  0  0
  9 34  1  6  0  0  0
 10 16  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 22  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 23  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  6  0  0  0
 20 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 23  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 60  1  0  0  0  0
 24 26  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 26 27  1  0  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
 27 28  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 72  1  0  0  0  0
 29 74  1  0  0  0  0
 29 77  1  0  0  0  0
 29 78  1  0  0  0  0
 30 73  1  0  0  0  0
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21116794

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
605

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDAAAAAGgAADAAAD1SggAICAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAEAIAAAAAQAAFAAAAAAGA4PQPgAAAAAAAAADAAAYQADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,5R,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-5-hydroperoxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,5R,8S,9S,10R,13R,14S,17R)-5-hydroperoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
(3S,5R,8S,9S,10R,13R,14S,17R)-5-hydroperoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,5R,8S,9S,10R,13R,14S,17R)-5-(dioxidanyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,5R,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-5-hydroperoxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H48O3/c1-18(2)7-6-8-19(3)22-9-10-23-21-12-16-27(30-29)17-20(28)11-15-26(27,5)24(21)13-14-25(22,23)4/h18-24,28-29H,6-17H2,1-5H3/t19-,20+,21+,22-,23+,24+,25-,26-,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BRYBAQGPQDMULN-POBUXQGNSA-N

> <PUBCHEM_XLOGP3_AA>
8

> <PUBCHEM_EXACT_MASS>
420.36

> <PUBCHEM_MOLECULAR_FORMULA>
C27H48O3

> <PUBCHEM_MOLECULAR_WEIGHT>
420.678

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4(C3(CCC(C4)O)C)OO)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@]4([C@@]3(CC[C@@H](C4)O)C)OO)C

> <PUBCHEM_CACTVS_TPSA>
49.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
420.36

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  1  6
23  2  5
20  25  6
4  31  6
5  18  5
6  32  5
7  33  6
8  21  5
9  34  6

$$$$
21116649
  -OEChem-03091715332D

 86 90  0     1  0  0  0  0  0999 V2000
    2.0000   -4.4210    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3359   -2.9377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4756   -1.4344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7290    0.1146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7290   -0.8854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8629   -1.3854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9969   -0.8854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6752    0.4194    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8629    0.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0869   -1.3922    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6752   -1.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9969    0.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2588   -0.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8790   -2.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9858    1.3699    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7290    1.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0789   -2.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1601   -0.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9810   -2.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0946   -0.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1435   -2.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2122   -1.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9643    1.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2038   -2.4410    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3180    2.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2750    2.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2535    2.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5642    3.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4718   -2.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5427    3.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8963    4.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6038   -2.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7398   -2.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -3.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -2.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -3.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8189   -1.7306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6023   -1.8047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7330   -0.4604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5149    0.5512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2615    1.0896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4644    1.0896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4241   -1.7570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2126   -1.4993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7849    0.6972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3863    0.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7197   -0.8001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7197    0.0294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0970   -3.0073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4881   -2.3114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1785    1.9592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3490    1.1146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7290    1.7346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1090    1.1146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5683   -0.3615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7702   -0.3461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9834   -3.5746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7146   -0.3970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0994    0.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4746   -0.3875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7462   -3.4595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5444   -3.4564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0076   -0.7708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6005   -1.4574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9849    0.9564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5782    1.4888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6687   -2.1279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7795    2.5282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9039    2.5757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8565    1.7001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2544    3.1463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6612    2.6140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2741    2.1132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8673    2.6455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9782    3.2219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3578    4.8417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4823    4.8891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6705    3.2829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1494    4.0174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4148    4.4963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4349    4.0136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7421   -1.8077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1357   -4.2431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3361   -2.6123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7296   -5.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 37  1  0  0  0  0
 24  2  1  1  0  0  0
  2 29  1  0  0  0  0
  3 29  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  1  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 38  1  6  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 39  1  1  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 40  1  6  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 41  1  6  0  0  0
  9 12  1  0  0  0  0
  9 42  1  0  0  0  0
  9 43  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 20  1  1  0  0  0
 11 13  1  0  0  0  0
 11 44  1  0  0  0  0
 11 45  1  0  0  0  0
 12 46  1  0  0  0  0
 12 47  1  0  0  0  0
 13 48  1  0  0  0  0
 13 49  1  0  0  0  0
 14 19  1  0  0  0  0
 14 50  1  0  0  0  0
 14 51  1  0  0  0  0
 15 23  1  0  0  0  0
 15 25  1  6  0  0  0
 15 52  1  0  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 17 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 56  1  0  0  0  0
 18 57  1  0  0  0  0
 19 58  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 21 24  1  0  0  0  0
 21 62  1  0  0  0  0
 21 63  1  0  0  0  0
 22 24  1  0  0  0  0
 22 64  1  0  0  0  0
 22 65  1  0  0  0  0
 23 26  1  0  0  0  0
 23 66  1  0  0  0  0
 23 67  1  0  0  0  0
 24 68  1  0  0  0  0
 25 69  1  0  0  0  0
 25 70  1  0  0  0  0
 25 71  1  0  0  0  0
 26 27  1  0  0  0  0
 26 72  1  0  0  0  0
 26 73  1  0  0  0  0
 27 28  1  0  0  0  0
 27 74  1  0  0  0  0
 27 75  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 76  1  0  0  0  0
 29 32  1  0  0  0  0
 30 79  1  0  0  0  0
 30 80  1  0  0  0  0
 30 81  1  0  0  0  0
 31 77  1  0  0  0  0
 31 78  1  0  0  0  0
 31 82  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 83  1  0  0  0  0
 34 36  2  0  0  0  0
 34 84  1  0  0  0  0
 35 37  2  0  0  0  0
 35 85  1  0  0  0  0
 36 37  1  0  0  0  0
 36 86  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21116649

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
841

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAEAAAAAAAAAAAAAAAAAYAAAAAwYMEAAAAAAGCBAAAAGgIAAAAADxagmCIyCIAABACIAiDSCAACAAAkBQAIiAEACsgIJjKBNxiCMQAkwAEIqYeIyPCPhAAAAAAAAADIAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-chlorobenzoate

> <PUBCHEM_IUPAC_CAS_NAME>
4-chlorobenzoic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-chlorobenzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-chloranylbenzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-chlorobenzoic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C34H49ClO2/c1-22(2)7-6-8-23(3)29-15-16-30-28-14-11-25-21-27(37-32(36)24-9-12-26(35)13-10-24)17-19-33(25,4)31(28)18-20-34(29,30)5/h9-13,22-23,27-31H,6-8,14-21H2,1-5H3/t23-,27+,28+,29-,30+,31+,33+,34-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LOSYTXYCFKYHMJ-AESKLMAPSA-N

> <PUBCHEM_XLOGP3_AA>
11.4

> <PUBCHEM_EXACT_MASS>
524.342

> <PUBCHEM_MOLECULAR_FORMULA>
C34H49ClO2

> <PUBCHEM_MOLECULAR_WEIGHT>
525.214

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C5=CC=C(C=C5)Cl)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C5=CC=C(C=C5)Cl)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
524.342

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  20  5
15  25  6
24  2  5
32  33  8
32  34  8
33  35  8
34  36  8
35  37  8
36  37  8
4  16  5
5  38  6
6  39  5
7  40  6
8  41  6

$$$$
18396022
  -OEChem-03091715332D

 94 98  0     1  0  0  0  0  0999 V2000
    6.8671   -4.4699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.4699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -6.4699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -7.4699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -6.4699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.9699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.4699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8963    1.7270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7643    1.2303    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7681    0.2303    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9040   -0.2730    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1018    2.6996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0322    1.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8920   -1.3146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4987    1.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0361    0.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901    2.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6801   -0.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4311    3.4413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0284    2.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7920   -1.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9421   -1.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6921   -1.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0279   -0.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8046   -2.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9295   -2.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7381    4.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.4699    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4534    3.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0674    5.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3744    6.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.9699    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7036    6.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.9699    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -6.4699    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0106    7.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7259    6.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.9699    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -5.9699    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -4.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 28  1  0  0  0  0
 32  1  1  1  0  0  0
  2 32  1  0  0  0  0
  2 38  1  0  0  0  0
 34  3  1  6  0  0  0
  3 91  1  0  0  0  0
 35  4  1  1  0  0  0
  4 92  1  0  0  0  0
 39  5  1  6  0  0  0
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  9 41  1  0  0  0  0
 10 11  1  0  0  0  0
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 11 14  1  0  0  0  0
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 13 16  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  1  0  0  0
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 20 57  1  0  0  0  0
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 22 26  1  0  0  0  0
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 22 60  1  0  0  0  0
 23 61  1  0  0  0  0
 24 62  1  0  0  0  0
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 25 28  1  0  0  0  0
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 25 66  1  0  0  0  0
 26 28  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 30  1  0  0  0  0
 27 69  1  0  0  0  0
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 28 71  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
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 30 31  1  0  0  0  0
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
 31 33  1  0  0  0  0
 31 77  1  0  0  0  0
 31 78  1  0  0  0  0
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 33 37  1  0  0  0  0
 33 80  1  0  0  0  0
 34 35  1  0  0  0  0
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 35 39  1  0  0  0  0
 35 82  1  0  0  0  0
 36 83  1  0  0  0  0
 36 84  1  0  0  0  0
 36 85  1  0  0  0  0
 37 86  1  0  0  0  0
 37 87  1  0  0  0  0
 37 88  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  1  0  0  0
 38 89  1  0  0  0  0
 39 90  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18396022

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
949

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OAAAAAAAAAAAAAAAAAAAAYAAAAA0YIEAAAAAAGCAAAAAGgAACAAADxSwgAMCCAAABgCIAiDSCAIAAAAgAAAACAFAAAgREBYAAQQiQAAF4AAPAAPK7PxPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3S,4S,5R,6R)-6-[[(10R,13R,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3S,4S,5R,6R)-6-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-2-oxanecarboxylic acid

> <PUBCHEM_IUPAC_NAME>
(2S,3S,4S,5R,6R)-6-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3S,4S,5R,6R)-6-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3S,4S,5R,6R)-6-[[(10R,13R,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C33H54O7/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(13-15-32(20,4)25(22)14-16-33(23,24)5)39-31-28(36)26(34)27(35)29(40-31)30(37)38/h9,18-19,21-29,31,34-36H,6-8,10-17H2,1-5H3,(H,37,38)/t19-,21?,22?,23-,24?,25?,26+,27+,28-,29+,31-,32+,33-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IJLBJBCDNYOWPJ-POWTZJBQSA-N

> <PUBCHEM_XLOGP3_AA>
7.2

> <PUBCHEM_EXACT_MASS>
562.387

> <PUBCHEM_MOLECULAR_FORMULA>
C33H54O7

> <PUBCHEM_MOLECULAR_WEIGHT>
562.788

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CCC(C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C)C

> <PUBCHEM_CACTVS_TPSA>
116

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
562.387

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
28  1  3
32  1  5
10  18  3
11  16  3
12  44  6
14  24  5
19  29  6
34  3  6
38  40  5
35  4  5
39  5  6
8  20  5
9  15  3

$$$$
10578843
  -OEChem-03091715332D

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   13.1782    1.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1352    2.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1138    2.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4244    3.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1986   -3.6072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   16.2180    4.5934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   15.2951    3.7653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0003   -2.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2033   -2.1995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3317   -3.6461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1287   -3.6492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2683   -2.1959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4712   -2.1929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -2.6279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -3.4739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -3.7041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
 24  2  1  1  0  0  0
  2 29  1  0  0  0  0
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  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
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 18 22  1  0  0  0  0
 18 55  1  0  0  0  0
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 19 57  1  0  0  0  0
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 21 24  1  0  0  0  0
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 21 62  1  0  0  0  0
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 22 64  1  0  0  0  0
 23 26  1  0  0  0  0
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 23 66  1  0  0  0  0
 24 67  1  0  0  0  0
 25 68  1  0  0  0  0
 25 69  1  0  0  0  0
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 35 36  1  0  0  0  0
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 35 88  1  0  0  0  0
 36 89  1  0  0  0  0
 36 90  1  0  0  0  0
 36 91  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10578843

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
789

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAEAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgBAAAABzxSggAICCAAABACIAiDSCAAAAAAgAAAACAEAACggABIAAQACAAAEwAAIAAOIyPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-bromohexanoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-bromohexanoic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-bromohexanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-bromanylhexanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-bromohexanoic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C33H55BrO2/c1-7-8-12-30(34)31(35)36-25-17-19-32(5)24(21-25)13-14-26-28-16-15-27(23(4)11-9-10-22(2)3)33(28,6)20-18-29(26)32/h13,22-23,25-30H,7-12,14-21H2,1-6H3/t23-,25+,26+,27-,28+,29+,30?,32+,33-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HOLIBVBKAUVEFC-SZEUJBMYSA-N

> <PUBCHEM_XLOGP3_AA>
11.7

> <PUBCHEM_EXACT_MASS>
562.339

> <PUBCHEM_MOLECULAR_FORMULA>
C33H55BrO2

> <PUBCHEM_MOLECULAR_WEIGHT>
563.705

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC(C(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC(C(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C)Br

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
562.339

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  20  5
15  25  6
24  2  5
30  76  3
4  16  5
5  37  6
6  38  5
7  39  6
8  40  6

$$$$
191349
  -OEChem-03091715332D

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 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 17  1  0  0  0  0
 13 19  1  0  0  0  0
 13 22  1  1  0  0  0
 14 21  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 20  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 20  2  0  0  0  0
 17 23  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 24  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 26  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 23 25  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 24 25  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 63  1  0  0  0  0
 26 27  1  0  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 66  1  0  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
191349

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
682

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAEgAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAAD1SggAICAAAABgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQACQAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,8S,9S,10R,13S,14S,17S)-17-[(2R)-3-isopentyl-2-methyl-oxiran-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(2R)-2-methyl-3-(3-methylbutyl)-2-oxiranyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(2R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(2R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,8S,9S,10R,13S,14S,17S)-17-[(2R)-3-isoamyl-2-methyl-oxiran-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H44O2/c1-17(2)6-11-24-27(5,29-24)23-10-9-21-20-8-7-18-16-19(28)12-14-25(18,3)22(20)13-15-26(21,23)4/h7,17,19-24,28H,6,8-16H2,1-5H3/t19-,20-,21-,22-,23-,24?,25-,26-,27+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GXXSUWZCDVJLJJ-SDRJTJMFSA-N

> <PUBCHEM_XLOGP3_AA>
6.6

> <PUBCHEM_EXACT_MASS>
400.334

> <PUBCHEM_MOLECULAR_FORMULA>
C27H44O2

> <PUBCHEM_MOLECULAR_WEIGHT>
400.647

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCC1C(O1)(C)C2CCC3C2(CCC4C3CC=C5C4(CCC(C5)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCC1[C@@](O1)(C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C

> <PUBCHEM_CACTVS_TPSA>
32.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
400.334

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  22  5
14  42  3
25  2  5
3  15  5
4  30  6
5  31  6
6  32  5
7  18  6
8  33  6

$$$$
101917129
  -OEChem-03091715332D

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    7.7434   -1.4377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -4.4176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9967    0.1113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9967   -0.8887    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1307   -1.3887    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2647   -0.8887    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9430    0.4160    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.4278   -0.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2487   -2.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3624   -0.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4112   -2.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4800   -1.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2321    1.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4716   -2.4444    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5858    2.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5428    2.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5213    2.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8320    3.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7396   -2.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8105    3.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1641    4.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8716   -2.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0075   -2.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1396   -2.9277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2755   -2.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1357   -3.9277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4075   -2.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678   -4.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -3.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0867   -1.7339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8701   -1.8080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7827    0.5479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5292    1.0862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7322    1.0862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6541    0.0036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9874   -0.8034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9874    0.0260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3648   -3.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7559   -2.3147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6469    1.2387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   17.5419    2.1098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1351    2.6422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2460    3.2186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9383    3.2796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4171    4.0141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6826    4.4929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6256    4.8384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7500    4.8858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7026    4.0103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8692   -3.5544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0099   -1.8110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2779   -1.8044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6715   -4.2397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -2.6089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2654   -5.0443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.1056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 24  1  1  1  0  0  0
  1 29  1  0  0  0  0
  2 29  2  0  0  0  0
  3 39  1  0  0  0  0
  3 91  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  1  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 40  1  6  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 41  1  1  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 42  1  6  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 43  1  6  0  0  0
  9 12  1  0  0  0  0
  9 44  1  0  0  0  0
  9 45  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 20  1  1  0  0  0
 11 13  1  0  0  0  0
 11 46  1  0  0  0  0
 11 47  1  0  0  0  0
 12 48  1  0  0  0  0
 12 49  1  0  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 14 19  1  0  0  0  0
 14 52  1  0  0  0  0
 14 53  1  0  0  0  0
 15 23  1  0  0  0  0
 15 25  1  6  0  0  0
 15 54  1  0  0  0  0
 16 55  1  0  0  0  0
 16 56  1  0  0  0  0
 16 57  1  0  0  0  0
 17 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
 19 60  1  0  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 20 63  1  0  0  0  0
 21 24  1  0  0  0  0
 21 64  1  0  0  0  0
 21 65  1  0  0  0  0
 22 24  1  0  0  0  0
 22 66  1  0  0  0  0
 22 67  1  0  0  0  0
 23 26  1  0  0  0  0
 23 68  1  0  0  0  0
 23 69  1  0  0  0  0
 24 70  1  0  0  0  0
 25 71  1  0  0  0  0
 25 72  1  0  0  0  0
 25 73  1  0  0  0  0
 26 27  1  0  0  0  0
 26 74  1  0  0  0  0
 26 75  1  0  0  0  0
 27 28  1  0  0  0  0
 27 76  1  0  0  0  0
 27 77  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 78  1  0  0  0  0
 29 32  1  0  0  0  0
 30 79  1  0  0  0  0
 30 80  1  0  0  0  0
 30 81  1  0  0  0  0
 31 82  1  0  0  0  0
 31 83  1  0  0  0  0
 31 84  1  0  0  0  0
 32 33  2  0  0  0  0
 32 85  1  0  0  0  0
 33 34  1  0  0  0  0
 33 86  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 87  1  0  0  0  0
 36 38  2  0  0  0  0
 36 88  1  0  0  0  0
 37 39  2  0  0  0  0
 37 89  1  0  0  0  0
 38 39  1  0  0  0  0
 38 90  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101917129

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
910

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMEAAAAAAGCBAAAAGgAACAAADxSgmAIyDoAABgCIAiDSCAACAAAgIAAIiAAGCMgIJiKCMRKCcAAkwBEIuYeAwPAPoAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-(4-hydroxyphenyl)-2-propenoic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-(4-hydroxyphenyl)acrylic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C36H52O3/c1-24(2)7-6-8-25(3)31-16-17-32-30-15-12-27-23-29(19-21-35(27,4)33(30)20-22-36(31,32)5)39-34(38)18-11-26-9-13-28(37)14-10-26/h9-14,18,24-25,29-33,37H,6-8,15-17,19-23H2,1-5H3/b18-11+/t25-,29+,30+,31-,32+,33+,35+,36-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QKFYDIWJEJBRQF-LJJYCKJTSA-N

> <PUBCHEM_XLOGP3_AA>
10.8

> <PUBCHEM_EXACT_MASS>
532.392

> <PUBCHEM_MOLECULAR_FORMULA>
C36H52O3

> <PUBCHEM_MOLECULAR_WEIGHT>
532.809

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C=CC5=CC=C(C=C5)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)/C=C/C5=CC=C(C=C5)O)C)C

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
532.392

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
24  1  5
10  20  5
15  25  6
34  35  8
34  36  8
35  37  8
36  38  8
37  39  8
38  39  8
4  16  5
5  40  6
6  41  5
7  42  6
8  43  6

$$$$
91971526
  -OEChem-03091715332D

 75 78  0     1  0  0  0  0  0999 V2000
    2.5357   -3.9299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0532    3.8479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -0.8776    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -1.8776    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -2.3776    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -1.8776    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750   -0.5728    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -2.3844    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -2.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -0.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -1.3776    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0789   -3.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    0.3777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    0.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -3.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -1.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -1.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -3.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -2.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    0.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -3.4332    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5179    1.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    1.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    1.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    2.6912    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7425    2.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0962    3.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -2.7228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -2.7969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -1.4526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7148   -0.4410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    0.0974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    0.0974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -2.7492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -2.4915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847   -0.2950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -0.9852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3086   -1.3776    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    9.7404   -0.8253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -3.9995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -3.3036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783    0.9670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    0.1224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.7424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    0.1224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -1.3537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -1.3383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -4.5668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -1.3892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993   -0.7645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -1.3797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -4.4517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -4.4486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -1.7630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -2.4497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848   -0.0358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    0.4965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -4.0532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    1.5360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    1.5834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    0.7079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    2.1541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    1.6218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4739    1.1210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0672    1.6533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9567    3.2805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7631    2.2777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3564    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5577    3.8495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6821    3.8969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6347    3.0214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6599    3.9758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 23  1  1  1  0  0  0
  1 66  1  0  0  0  0
  2 28  1  0  0  0  0
  2 75  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 30  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 31  1  1  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 32  1  6  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 33  1  6  0  0  0
  8 11  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  1  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  6  0  0  0
 12 41  1  0  0  0  0
 13 18  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  6  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 23  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 23  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 25  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 25 26  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 26 27  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  1  0  0  0
 27 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
M  ISO  1  40   2
M  END
> <PUBCHEM_COMPOUND_CID>
91971526

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
612

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,8S,9S,10R,13S,14S,16R,17R)-16-deuterio-17-[(1R,5R)-6-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,8S,9S,10R,13S,14S,16R,17R)-16-deuterio-17-[(2R,6R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
(3S,8S,9S,10R,13S,14S,16R,17R)-16-deuterio-17-[(2R,6R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,8S,9S,10R,13S,14S,16R,17R)-16-deuterio-10,13-dimethyl-17-[(2R,6R)-6-methyl-7-oxidanyl-heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,8S,9S,10R,13S,14S,16R,17R)-16-deuterio-17-[(1R,5R)-6-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O2/c1-18(17-28)6-5-7-19(2)23-10-11-24-22-9-8-20-16-21(29)12-14-26(20,3)25(22)13-15-27(23,24)4/h8,18-19,21-25,28-29H,5-7,9-17H2,1-4H3/t18-,19-,21+,22+,23-,24+,25+,26+,27-/m1/s1/i10D/t10-,18-,19-,21+,22+,23-,24+,25+,26+,27-

> <PUBCHEM_IUPAC_INCHIKEY>
FYHRJWMENCALJY-CHQCIEDRSA-N

> <PUBCHEM_XLOGP3_AA>
7.1

> <PUBCHEM_EXACT_MASS>
403.356

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O2

> <PUBCHEM_MOLECULAR_WEIGHT>
403.669

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
[H][C@]1(C[C@H]2[C@@H]3CC=C4C[C@H](CC[C@@]4([C@H]3CC[C@@]2([C@H]1[C@H](C)CCC[C@@H](C)CO)C)C)O)[2H]

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
403.356

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
1

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  5
12  40  6
14  24  6
27  29  5
3  15  5
4  30  6
5  31  5
6  32  6
7  33  6
9  19  5

$$$$
91872605
  -OEChem-03091715332D

 86 89  0     1  0  0  0  0  0999 V2000
    5.4641   -3.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.6531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6038   -2.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572   -0.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8572   -1.6074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9911   -2.1074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1251   -1.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8034   -0.3027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9911   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2151   -2.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8034   -1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3870   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0072   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1140    0.6478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8572    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2071   -3.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2883   -1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1092   -3.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2228   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2717   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3404   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0925    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3320   -3.1631    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.4462    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4032    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3817    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6000   -3.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 52  1  0  0  0  0
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 18 54  1  0  0  0  0
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 22 24  1  0  0  0  0
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 32 34  1  0  0  0  0
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 34 83  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91872605

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
754

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiBCCAAAAAAgAAAACAAAAAgQAAIAAQAgAAAEwAAMAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] isopropyl carbonate

> <PUBCHEM_IUPAC_CAS_NAME>
carbonic acid [(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] propan-2-yl ester

> <PUBCHEM_IUPAC_NAME>
[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] propan-2-yl carbonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] propan-2-yl carbonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
carbonic acid [(8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] isopropyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C31H52O3/c1-20(2)9-8-10-22(5)26-13-14-27-25-12-11-23-19-24(34-29(32)33-21(3)4)15-17-30(23,6)28(25)16-18-31(26,27)7/h11,20-22,24-28H,8-10,12-19H2,1-7H3/t22-,24?,25+,26-,27+,28+,30+,31-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DFGCTZUMTALIQV-NRDBOTLNSA-N

> <PUBCHEM_XLOGP3_AA>
10.3

> <PUBCHEM_EXACT_MASS>
472.392

> <PUBCHEM_MOLECULAR_FORMULA>
C31H52O3

> <PUBCHEM_MOLECULAR_WEIGHT>
472.754

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)OC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCC(C4)OC(=O)OC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
35.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
472.392

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
24  1  3
10  20  5
15  25  6
4  16  5
5  35  6
6  36  5
7  37  6
8  38  6

$$$$
91750913
  -OEChem-03091715332D

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    9.7484    0.7587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3519    0.4608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9493    0.9885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1586    2.0418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2835    2.0960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2294    1.2208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6383    2.6485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0410    2.1208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9027   -2.3919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8332   -3.5120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0634   -4.3580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9094   -4.1278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -1.9171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -2.1473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -2.9934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6725   -1.5458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8265   -1.7760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6500    1.6076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2473    2.1353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3445    3.0523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7547    4.3354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8796    4.3895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8254    3.5144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0554    2.7665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5399    3.4973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8091    3.9818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
 20  3  1  1  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 18  1  1  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 34  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 35  1  0  0  0  0
  8 11  1  0  0  0  0
  8 36  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 37  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 22  1  1  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
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 12 40  1  0  0  0  0
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 13 20  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 21  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
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 15 47  1  0  0  0  0
 16 19  1  0  0  0  0
 16 23  1  1  0  0  0
 16 48  1  0  0  0  0
 17 19  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
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 18 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 21  1  0  0  0  0
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 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 62  1  0  0  0  0
 24 26  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 30  1  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 27 74  1  0  0  0  0
 27 75  1  0  0  0  0
 27 76  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 29 70  1  0  0  0  0
 29 77  1  0  0  0  0
 29 78  1  0  0  0  0
 30 31  1  0  0  0  0
 30 79  1  0  0  0  0
 30 80  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 81  1  0  0  0  0
 32 85  1  0  0  0  0
 32 86  1  0  0  0  0
 32 87  1  0  0  0  0
 33 82  1  0  0  0  0
 33 83  1  0  0  0  0
 33 84  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91750913

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
729

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAgAAAAAAAAAAAAAEgAAAYAAAAAwYMAABIAAAGDAAAAAGhAAAEAAD1SggAJCAAAABAEAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAACAAAFAAAAAAHA4PwPgAAAAAAAAADAAAYQADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H54O2Si/c1-20(2)10-9-11-21(3)24-12-13-25-23-18-27-30(31-27)19-22(32-33(6,7)8)14-17-29(30,5)26(23)15-16-28(24,25)4/h20-27H,9-19H2,1-8H3/t21?,22-,23?,24+,25?,26?,27?,28+,29+,30?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
AZHUYKSUWGBLAU-UKWUXDCKSA-N

> <PUBCHEM_EXACT_MASS>
474.389

> <PUBCHEM_MOLECULAR_FORMULA>
C30H54O2Si

> <PUBCHEM_MOLECULAR_WEIGHT>
474.845

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC4C5(C3(CCC(C5)O[Si](C)(C)C)C)O4)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCCC(C)[C@H]1CCC2[C@@]1(CCC3C2CC4C5([C@@]3(CC[C@@H](C5)O[Si](C)(C)C)C)O4)C

> <PUBCHEM_CACTVS_TPSA>
21.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
474.389

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
6

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  22  5
16  23  5
23  25  3
20  3  5
4  13  3
5  18  5
6  12  3
7  11  3
8  11  3
9  17  3

$$$$
86743014
  -OEChem-03091715332D

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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
 32  2  1  1  0  0  0
  3 93  1  0  0  0  0
  6  9  1  0  0  0  0
  6108  1  0  0  0  0
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 10 46  1  0  0  0  0
 10105  1  0  0  0  0
 10106  1  0  0  0  0
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 45 46  2  0  0  0  0
 45104  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
86743014

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1140

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/uABAAAAAAAAAAAAAAAAAAYAAAAA8YIECAAAAAGCAAAAAHgAUCAAADxThgAYDAANQAICgAiJiZDCAAAGgAgABCAAYABiAAAIAiQAEAAAEwACIAAOQwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate;3-hydroxy-2-imino-6-(1-piperidyl)pyrimidin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
3-hydroxy-2-imino-6-(1-piperidinyl)-4-pyrimidinamine;sulfuric acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate;3-hydroxy-2-imino-6-piperidin-1-ylpyrimidin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanylidene-3-oxidanyl-6-piperidin-1-yl-pyrimidin-4-amine;[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3-hydroxy-2-imino-6-piperidino-pyrimidin-4-yl)amine;sulfuric acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O4S.C9H15N5O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-32(28,29)30)13-15-26(20,4)25(22)14-16-27(23,24)5;10-7-6-8(12-9(11)14(7)15)13-4-2-1-3-5-13/h9,18-19,21-25H,6-8,10-17H2,1-5H3,(H,28,29,30);6,11,15H,1-5,10H2/t19-,21+,22+,23-,24+,25+,26+,27-;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
HUIZYEHFHSMFRS-KPNWGBFJSA-N

> <PUBCHEM_EXACT_MASS>
675.439

> <PUBCHEM_MOLECULAR_FORMULA>
C36H61N5O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
675.974

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OS(=O)(=O)O)C)C.C1CCN(CC1)C2=NC(=N)N(C(=C2)N)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C)C.C1CCN(CC1)C2=NC(=N)N(C(=C2)N)O

> <PUBCHEM_CACTVS_TPSA>
161

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
675.439

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
47

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  24  5
13  48  6
14  49  5
15  50  6
16  51  6
18  28  5
32  2  5
23  33  6
44  45  8
45  46  8
8  44  8
8  47  8
9  46  8
9  47  8

$$$$
86738608
  -OEChem-03091715332D

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 35101  1  0  0  0  0
 35102  1  0  0  0  0
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 36103  1  0  0  0  0
 36104  1  0  0  0  0
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 37 39  1  0  0  0  0
 37105  1  0  0  0  0
 37106  1  0  0  0  0
 38 41  1  0  0  0  0
 38107  1  0  0  0  0
 38108  1  0  0  0  0
 39 43  1  0  0  0  0
 39109  1  0  0  0  0
 39110  1  0  0  0  0
 40 45  1  0  0  0  0
 40111  1  0  0  0  0
 40112  1  0  0  0  0
 41 44  1  0  0  0  0
 41113  1  0  0  0  0
 41114  1  0  0  0  0
 42 46  1  0  0  0  0
 42115  1  0  0  0  0
 42116  1  0  0  0  0
 43 47  1  0  0  0  0
 43117  1  0  0  0  0
 43118  1  0  0  0  0
 44 48  1  0  0  0  0
 44119  1  0  0  0  0
 44120  1  0  0  0  0
 45 49  1  0  0  0  0
 45121  1  0  0  0  0
 45122  1  0  0  0  0
 46 47  2  0  0  0  0
 46123  1  0  0  0  0
 47124  1  0  0  0  0
 48 50  1  0  0  0  0
 48125  1  0  0  0  0
 48126  1  0  0  0  0
 49127  1  0  0  0  0
 49128  1  0  0  0  0
 49129  1  0  0  0  0
M  CHG  2   1   1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
86738608

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
830

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
20

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OCAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICCAAAAgCIAiDSCAAAAAAgAAAICAEAAAgAEBIAAQAAQAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(Z)-octadec-9-enoate;hydrate

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(Z)-9-octadecenoate;hydrate

> <PUBCHEM_IUPAC_NAME>
sodium;(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(Z)-octadec-9-enoate;hydrate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(Z)-octadec-9-enoate;hydrate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(Z)-octadec-9-enoate;hydrate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O.C18H34O2.Na.H2O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3;9-10H,2-8,11-17H2,1H3,(H,19,20);;1H2/q;;+1;/p-1/b;10-9-;;/t19-,21+,22+,23-,24+,25+,26+,27-;;;/m1.../s1

> <PUBCHEM_IUPAC_INCHIKEY>
HRODRKOZGZUNSF-DDRWZKDWSA-M

> <PUBCHEM_EXACT_MASS>
708.603

> <PUBCHEM_MOLECULAR_FORMULA>
C45H81NaO4

> <PUBCHEM_MOLECULAR_WEIGHT>
709.129

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCC=CCCCCCCCC(=O)[O-].CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C.O.[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCC/C=C\CCCCCCCC(=O)[O-].C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C.O.[Na+]

> <PUBCHEM_CACTVS_TPSA>
61.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
708.603

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
50

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
4

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_NONSTANDARDBOND>
1  3  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  54  6
12  22  5
17  27  6
26  2  5
6  18  5
7  51  6
8  52  5
9  53  6

$$$$
71751394
  -OEChem-03091715332D

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 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 26  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 23 24  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 24 61  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 26 27  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
 27 28  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 69  1  0  0  0  0
 29 32  1  0  0  0  0
 30 70  1  0  0  0  0
 30 71  1  0  0  0  0
 30 75  1  0  0  0  0
 31 72  1  0  0  0  0
 31 73  1  0  0  0  0
 31 74  1  0  0  0  0
 32 76  1  0  0  0  0
 32 77  1  0  0  0  0
 32 78  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71751394

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
766

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAqDSCAAAAAAgAAAACAEAAEgAABIAAQACAAAEwAAIAQOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3R,8S,9S,10R,13R,14S)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(3R,8S,9S,10R,13R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3R,8S,9S,10R,13R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3R,8S,9S,10R,13R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-7-oxidanylidene-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(3R,8S,9S,10R,13R,14S)-17-[(1R)-1,5-dimethylhexyl]-7-keto-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H46O3/c1-18(2)8-7-9-19(3)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(32-20(4)30)16-21(28)17-26(27)31/h17-19,22-25,27H,7-16H2,1-6H3/t19-,22-,23?,24+,25+,27+,28+,29-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PMBSWZWCNKVWLV-IEOJWWASSA-N

> <PUBCHEM_XLOGP3_AA>
8.1

> <PUBCHEM_EXACT_MASS>
442.345

> <PUBCHEM_MOLECULAR_FORMULA>
C29H46O3

> <PUBCHEM_MOLECULAR_WEIGHT>
442.684

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2C(=O)C=C4C3(CCC(C4)OC(=O)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)C1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C=C4[C@@]3(CC[C@H](C4)OC(=O)C)C)C

> <PUBCHEM_CACTVS_TPSA>
43.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
442.345

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  19  5
14  25  6
24  2  6
4  15  5
5  33  6
6  34  5
7  13  3
8  36  6

$$$$
71748935
  -OEChem-03091715332D

 75 78  0     1  0  0  0  0  0999 V2000
   10.1362   -0.0833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -4.0802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -1.0279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -2.0279    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -2.5279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -2.0279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750   -0.7231    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -2.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -2.5347    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1968   -1.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -1.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -3.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    0.2274    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -0.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -3.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -1.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -4.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -1.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -4.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4964    1.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -2.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -3.5835    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2352    0.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    1.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7855    2.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    2.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7541    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5578    3.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -2.8731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -2.9472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -1.6029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7148   -0.5913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613   -0.0529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643   -0.0529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -2.8995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -2.6418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847   -0.4453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -1.1355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -1.9426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -1.1131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -4.1498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -3.4539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488   -0.0279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.5921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088   -0.0279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -1.5040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -1.4886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -4.7171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -1.5395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993   -0.9148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -1.5300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -4.6020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -4.5989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4758    1.7976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8826    1.2652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -1.9133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -2.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -4.2035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4278    1.1274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6459    0.7307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0426   -0.0513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5977    0.3308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4954    0.7645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0887    1.2968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.7681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7650    2.9543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1717    2.4220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8919    1.9342    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   13.3679    2.3126    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   12.8414    3.0138    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   12.6667    1.7862    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   11.4300    4.1260    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   10.9511    3.3915    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   12.0842    3.8470    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
 14  1  1  6  0  0  0
  1 63  1  0  0  0  0
 23  2  1  1  0  0  0
  2 66  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 30  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 31  1  1  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 32  1  6  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 33  1  6  0  0  0
  8 11  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 12  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 19  1  1  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 18  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 21  1  0  0  0  0
 14 24  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 22  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 23  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 25  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 23  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 23 59  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 26  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 26 27  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
M  ISO  7  69   2  70   2  71   2  72   2  73   2  74   2  75   2
M  END
> <PUBCHEM_COMPOUND_CID>
71748935

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
638

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAAD1SggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(1R)-5,6,6,6-tetradeuterio-1-hydroxy-1-methyl-5-(trideuteriomethyl)hexyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(2R)-6,7,7,7-tetradeuterio-2-hydroxy-6-(trideuteriomethyl)heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(2R)-6,7,7,7-tetradeuterio-2-hydroxy-6-(trideuteriomethyl)heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(2R)-6,7,7,7-tetradeuterio-2-oxidanyl-6-(trideuteriomethyl)heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(1R)-5,6,6,6-tetradeuterio-1-hydroxy-1-methyl-5-(trideuteriomethyl)hexyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O2/c1-18(2)7-6-14-27(5,29)24-11-10-22-21-9-8-19-17-20(28)12-15-25(19,3)23(21)13-16-26(22,24)4/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3/t20-,21-,22-,23-,24-,25-,26-,27+/m0/s1/i1D3,2D3,18D

> <PUBCHEM_IUPAC_INCHIKEY>
MCKLJFJEQRYRQT-UAPCWYRKSA-N

> <PUBCHEM_XLOGP3>
6.9

> <PUBCHEM_EXACT_MASS>
409.394

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O2

> <PUBCHEM_MOLECULAR_WEIGHT>
409.706

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)(C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
[2H]C([2H])([2H])C([2H])(CCC[C@](C)([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O)C([2H])([2H])[2H]

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
409.394

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
7

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  1  6
10  19  5
23  2  5
3  15  5
4  30  6
5  31  5
6  32  6
7  33  6

$$$$
69038238
  -OEChem-03091715332D

 98101  0     1  0  0  0  0  0999 V2000
    9.7922   -3.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0602   -3.6531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9320   -2.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1853   -0.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1853   -1.6074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3193   -2.1074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4533   -1.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.1315   -0.3027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3193   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5433   -2.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   16.4422    0.6478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   12.5352   -3.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6164   -1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4373   -3.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5998   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6686   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4207    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6602   -3.1631    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.7744    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7314    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7099    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0205    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9991    3.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3527    3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1961   -3.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3282   -3.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -3.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0587   -2.5267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9928   -4.1162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3353   -2.6599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3121   -2.5940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.8177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -3.6655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 29  1  0  0  0  0
  2 29  1  0  0  0  0
  2 32  1  0  0  0  0
  3 29  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  1  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
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  6  7  1  0  0  0  0
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 21 64  1  0  0  0  0
 22 24  1  0  0  0  0
 22 65  1  0  0  0  0
 22 66  1  0  0  0  0
 23 26  1  0  0  0  0
 23 67  1  0  0  0  0
 23 68  1  0  0  0  0
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 25 70  1  0  0  0  0
 25 71  1  0  0  0  0
 25 72  1  0  0  0  0
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 26 73  1  0  0  0  0
 26 74  1  0  0  0  0
 27 28  1  0  0  0  0
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 31 80  1  0  0  0  0
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 32 84  1  0  0  0  0
 32 85  1  0  0  0  0
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 33 86  1  0  0  0  0
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 34 88  1  0  0  0  0
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 35 36  1  0  0  0  0
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 35 91  1  0  0  0  0
 36 37  1  0  0  0  0
 36 92  1  0  0  0  0
 36 93  1  0  0  0  0
 37 38  1  0  0  0  0
 37 94  1  0  0  0  0
 37 95  1  0  0  0  0
 38 96  1  0  0  0  0
 38 97  1  0  0  0  0
 38 98  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69038238

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
801

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiBCCAAAAAAgAAAACAAAAAgQAAIAAQAgAAAEwAAMAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] heptyl carbonate

> <PUBCHEM_IUPAC_CAS_NAME>
carbonic acid [(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] heptyl ester

> <PUBCHEM_IUPAC_NAME>
[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] heptyl carbonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] heptyl carbonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
carbonic acid [(8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] heptyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C35H60O3/c1-7-8-9-10-11-23-37-33(36)38-28-19-21-34(5)27(24-28)15-16-29-31-18-17-30(26(4)14-12-13-25(2)3)35(31,6)22-20-32(29)34/h15,25-26,28-32H,7-14,16-24H2,1-6H3/t26-,28?,29+,30-,31+,32+,34+,35-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VVEXXPUMMZEWSU-ICZWXZMXSA-N

> <PUBCHEM_XLOGP3_AA>
12.4

> <PUBCHEM_EXACT_MASS>
528.454

> <PUBCHEM_MOLECULAR_FORMULA>
C35H60O3

> <PUBCHEM_MOLECULAR_WEIGHT>
528.862

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCOC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCOC(=O)OC1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
35.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
528.454

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
24  1  3
10  20  5
15  25  6
4  16  5
5  39  6
6  40  5
7  41  6
8  42  6

$$$$
42608394
  -OEChem-03091715332D

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    7.0628   -2.3382    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -1.8382    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.1968   -0.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5179    1.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    1.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    1.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    2.7306    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.7425    2.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0962    3.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -2.6834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -2.7575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -1.4132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7148   -0.4016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    0.1368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    0.1368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -2.7098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -2.4521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847   -0.2556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -0.9458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -1.7529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.9234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -3.9601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -3.2642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783    1.0064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    0.1618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.7818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    0.1618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -1.3143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -1.2989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -4.5274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -1.3498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993   -0.7251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -1.3403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -4.4123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -4.4092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -1.7236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -2.4103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848    0.0036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    0.5360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8686   -3.0807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    1.5754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    1.6229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    0.7473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    2.1935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    1.6612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4739    1.1604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0672    1.6927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9323    2.5553    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   12.6147    3.5435    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   12.8704    2.3301    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   10.6821    3.9363    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   11.5577    3.8889    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   10.6347    3.0608    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   14.1351    2.6815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 23  1  1  1  0  0  0
  1 66  1  0  0  0  0
  2 28  1  0  0  0  0
  2 75  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 30  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 31  1  1  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 32  1  6  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 33  1  6  0  0  0
  8 11  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  1  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 18  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  6  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 23  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 23  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 25  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 25 26  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 26 27  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
M  ISO  6  69   2  70   2  71   2  72   2  73   2  74   2
M  END
> <PUBCHEM_COMPOUND_CID>
42608394

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
612

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(1R)-5,6,6,6-tetradeuterio-5-[dideuterio(hydroxy)methyl]-1-methyl-hexyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6,7,7,7-tetradeuterio-6-[dideuterio(hydroxy)methyl]heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6,7,7,7-tetradeuterio-6-[dideuterio(hydroxy)methyl]heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6,7,7,7-tetradeuterio-6-[dideuterio(oxidanyl)methyl]heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(1R)-5,6,6,6-tetradeuterio-5-[dideuterio(hydroxy)methyl]-1-methyl-hexyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O2/c1-18(17-28)6-5-7-19(2)23-10-11-24-22-9-8-20-16-21(29)12-14-26(20,3)25(22)13-15-27(23,24)4/h8,18-19,21-25,28-29H,5-7,9-17H2,1-4H3/t18?,19-,21+,22+,23-,24+,25+,26+,27-/m1/s1/i1D3,17D2,18D

> <PUBCHEM_IUPAC_INCHIKEY>
FYHRJWMENCALJY-CDBHVEDQSA-N

> <PUBCHEM_XLOGP3_AA>
7.1

> <PUBCHEM_EXACT_MASS>
408.387

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O2

> <PUBCHEM_MOLECULAR_WEIGHT>
408.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
[2H]C([2H])([2H])C([2H])(CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C([2H])([2H])O

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
408.387

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
6

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  5
14  24  6
27  69  3
3  15  5
4  30  6
5  31  5
6  32  6
7  33  6
9  19  5

$$$$
42608393
  -OEChem-03091715332D

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   10.6857    3.4809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 23  1  1  1  0  0  0
  1 66  1  0  0  0  0
  2 27  1  0  0  0  0
  2 75  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 30  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 31  1  1  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 32  1  6  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 33  1  6  0  0  0
  8 11  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  1  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 18  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  6  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 23  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 23  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 25  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 25 26  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 26 27  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
M  ISO  6  69   2  70   2  71   2  72   2  73   2  74   2
M  END
> <PUBCHEM_COMPOUND_CID>
42608393

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
636

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAAD1SggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(1R)-6,6,6-trideuterio-5-hydroxy-1-methyl-5-(trideuteriomethyl)hexyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-7,7,7-trideuterio-6-hydroxy-6-(trideuteriomethyl)heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-7,7,7-trideuterio-6-hydroxy-6-(trideuteriomethyl)heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-7,7,7-trideuterio-6-oxidanyl-6-(trideuteriomethyl)heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(1R)-6,6,6-trideuterio-5-hydroxy-1-methyl-5-(trideuteriomethyl)hexyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O2/c1-18(7-6-14-25(2,3)29)22-10-11-23-21-9-8-19-17-20(28)12-15-26(19,4)24(21)13-16-27(22,23)5/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3/t18-,20+,21+,22-,23+,24+,26+,27-/m1/s1/i2D3,3D3

> <PUBCHEM_IUPAC_INCHIKEY>
INBGSXNNRGWLJU-KHKDDIDZSA-N

> <PUBCHEM_XLOGP3_AA>
6.8

> <PUBCHEM_EXACT_MASS>
408.387

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O2

> <PUBCHEM_MOLECULAR_WEIGHT>
408.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCCC(C)(C)O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
[2H]C([2H])([2H])C(CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)(C([2H])([2H])[2H])O

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
408.387

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
6

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  5
14  24  6
3  15  5
4  30  6
5  31  5
6  32  6
7  33  6
9  19  5

$$$$
11798814
  -OEChem-03091715332D

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    4.5961   -3.1860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359   -1.6827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9892   -1.1337    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1232   -1.6337    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2572   -1.1337    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9354    0.1710    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1232    0.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2461    1.1216    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9892    0.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3391   -2.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4203   -1.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2412   -3.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3549   -0.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037   -3.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4724   -1.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2246    1.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.6894    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5783    1.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5353    2.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5138    2.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8244    3.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8029    3.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1566    4.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -3.1794    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8602   -4.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0792   -1.9789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9933   -0.7087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7751    0.3029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7247    0.8413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6844   -2.0053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4728   -1.7476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9799   -1.0484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9799   -0.2190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3573   -3.2556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7484   -2.5597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6394    0.9937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6092    0.8663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892    1.4863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3692    0.8663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8285   -0.6098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0304   -0.5944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2436   -3.8230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9748   -0.6453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3596   -0.0206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8047   -3.7048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2679   -1.0191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608   -1.7058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2452    0.7081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8384    1.2404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9289   -2.3763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0397    2.2799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    2.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1168    1.4518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5147    2.8980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9214    2.3656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5343    1.8649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1276    2.3972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0170    4.0244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9308    3.0346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4096    3.7691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6751    4.2479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6181    4.5934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7425    4.6408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6951    3.7653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1263   -3.6015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2402   -4.1770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -4.7993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4802   -4.1817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
 24  2  1  1  0  0  0
  2 29  1  0  0  0  0
  3 29  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  1  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 34  1  6  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 35  1  1  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 36  1  6  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 37  1  6  0  0  0
  9 12  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 20  1  1  0  0  0
 11 13  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 19  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 23  1  0  0  0  0
 15 25  1  6  0  0  0
 15 48  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 17 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 24  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 24  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 23 26  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 64  1  0  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 27  1  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 27 28  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 72  1  0  0  0  0
 29 32  1  0  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
 30 75  1  0  0  0  0
 31 76  1  0  0  0  0
 31 77  1  0  0  0  0
 31 78  1  0  0  0  0
 32 33  1  0  0  0  0
 32 79  1  0  0  0  0
 33 80  1  0  0  0  0
 33 81  1  0  0  0  0
 33 82  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11798814

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
744

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAEAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgIAAAAADxeggEICCAAABACIAiDSCAAAAAAgAAAACAEAAQhAAAIAAQACAAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-chloropropanoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-chloropropanoic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-chloropropanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-chloranylpropanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chloropropionic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H49ClO2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(33-28(32)21(4)31)14-16-29(22,5)27(24)15-17-30(25,26)6/h10,19-21,23-27H,7-9,11-18H2,1-6H3/t20-,21?,23+,24+,25-,26+,27+,29+,30-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XOLVVFSHDULKRS-VAEUHUSKSA-N

> <PUBCHEM_XLOGP3_AA>
10.1

> <PUBCHEM_EXACT_MASS>
476.342

> <PUBCHEM_MOLECULAR_FORMULA>
C30H49ClO2

> <PUBCHEM_MOLECULAR_WEIGHT>
477.17

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C(C)Cl)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C(C)Cl)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
476.342

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  20  5
15  25  6
24  2  5
32  79  3
4  16  5
5  34  6
6  35  5
7  36  6
8  37  6

$$$$
10720729
  -OEChem-03091715332D

 91 94  0     1  0  0  0  0  0999 V2000
    5.4602   -4.1793    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1961   -3.1860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3359   -1.6827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5892   -0.1337    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5892   -1.1337    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7232   -1.6337    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8571   -1.1337    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5354    0.1710    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7232    0.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9472   -1.6405    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5354   -1.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8571   -0.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1190   -0.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7392   -2.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8461    1.1216    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5892    0.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9391   -2.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0203   -1.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8412   -3.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9548   -0.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0037   -3.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0724   -1.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8246    1.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0641   -2.6894    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1782    1.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1352    2.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1138    2.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4244    3.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3320   -2.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.1794    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   17.4029    3.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7566    4.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -2.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.6693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6791   -1.9789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4625   -2.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5933   -0.7087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3751    0.3029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1217    0.8413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3246    0.8413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2844   -2.0053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0728   -1.7476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6451    0.4489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2466   -0.2414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5799   -1.0484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5799   -0.2190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9573   -3.2556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3484   -2.5597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2394    0.9937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2092    0.8663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5892    1.4863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9692    0.8663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4285   -0.6098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6304   -0.5944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8436   -3.8230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5748   -0.6453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9596   -0.0206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3349   -0.6358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6064   -3.7078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4047   -3.7048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8679   -1.0191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4608   -1.7058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8452    0.7081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4384    1.2404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0629   -3.3094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6397    2.2799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7642    2.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7168    1.4518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1147    2.8980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5214    2.3656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1343    1.8649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7276    2.3972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8385    2.9736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1986   -3.6072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5308    3.0346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0096    3.7691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2751    4.2479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2180    4.5934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3425    4.6408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2951    3.7653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0003   -2.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2033   -2.1995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3317   -3.6461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1287   -3.6492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2683   -2.1959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4712   -2.1929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -2.6279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -3.4739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -3.7041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
 24  2  1  1  0  0  0
  2 29  1  0  0  0  0
  3 29  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  1  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 37  1  6  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 38  1  1  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 39  1  6  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 40  1  6  0  0  0
  9 12  1  0  0  0  0
  9 41  1  0  0  0  0
  9 42  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 20  1  1  0  0  0
 11 13  1  0  0  0  0
 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
 12 45  1  0  0  0  0
 12 46  1  0  0  0  0
 13 47  1  0  0  0  0
 13 48  1  0  0  0  0
 14 19  1  0  0  0  0
 14 49  1  0  0  0  0
 14 50  1  0  0  0  0
 15 23  1  0  0  0  0
 15 25  1  6  0  0  0
 15 51  1  0  0  0  0
 16 52  1  0  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 17 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 21 24  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
 22 24  1  0  0  0  0
 22 63  1  0  0  0  0
 22 64  1  0  0  0  0
 23 26  1  0  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 24 67  1  0  0  0  0
 25 68  1  0  0  0  0
 25 69  1  0  0  0  0
 25 70  1  0  0  0  0
 26 27  1  0  0  0  0
 26 71  1  0  0  0  0
 26 72  1  0  0  0  0
 27 28  1  0  0  0  0
 27 73  1  0  0  0  0
 27 74  1  0  0  0  0
 28 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 75  1  0  0  0  0
 29 30  1  0  0  0  0
 30 33  1  0  0  0  0
 30 76  1  0  0  0  0
 31 77  1  0  0  0  0
 31 78  1  0  0  0  0
 31 79  1  0  0  0  0
 32 80  1  0  0  0  0
 32 81  1  0  0  0  0
 32 82  1  0  0  0  0
 33 34  1  0  0  0  0
 33 83  1  0  0  0  0
 33 84  1  0  0  0  0
 34 35  1  0  0  0  0
 34 85  1  0  0  0  0
 34 86  1  0  0  0  0
 35 36  1  0  0  0  0
 35 87  1  0  0  0  0
 35 88  1  0  0  0  0
 36 89  1  0  0  0  0
 36 90  1  0  0  0  0
 36 91  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10720729

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
789

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAEAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgIAAAAADxeggEICCAAABACIAiDSCAAAAAAgAAAACAEAAwhAABIBAQACAAAEwAAIAAOIyPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-chlorohexanoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-chlorohexanoic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-chlorohexanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-chloranylhexanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chlorohexanoic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C33H55ClO2/c1-7-8-12-30(34)31(35)36-25-17-19-32(5)24(21-25)13-14-26-28-16-15-27(23(4)11-9-10-22(2)3)33(28,6)20-18-29(26)32/h13,22-23,25-30H,7-12,14-21H2,1-6H3/t23-,25+,26+,27-,28+,29+,30?,32+,33-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HBHTWANXKMOXJG-SZEUJBMYSA-N

> <PUBCHEM_XLOGP3_AA>
11.6

> <PUBCHEM_EXACT_MASS>
518.389

> <PUBCHEM_MOLECULAR_FORMULA>
C33H55ClO2

> <PUBCHEM_MOLECULAR_WEIGHT>
519.251

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC(C(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC(C(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C)Cl

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
518.389

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  20  5
15  25  6
24  2  5
30  76  3
4  16  5
5  37  6
6  38  5
7  39  6
8  40  6

$$$$
10577916
  -OEChem-03091715332D

 82 85  0     1  0  0  0  0  0999 V2000
    2.0000   -2.6760    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -3.1860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359   -1.6827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892   -0.1337    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9892   -1.1337    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1232   -1.6337    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2572   -1.1337    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9354    0.1710    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1232    0.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3472   -1.6405    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9354   -1.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2572   -0.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5190   -0.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1392   -2.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2461    1.1216    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9892    0.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3391   -2.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4203   -1.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2412   -3.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3549   -0.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037   -3.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4724   -1.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4641   -2.6894    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5783    1.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5353    2.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9289   -2.3763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1168    1.4518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5147    2.8980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9214    2.3656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5343    1.8649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1276    2.3972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0170    4.0244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9308    3.0346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4096    3.7691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6751    4.2479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6181    4.5934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7425    4.6408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6951    3.7653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1263   -3.6015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2402   -4.1770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -4.7993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4802   -4.1817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
 24  2  1  1  0  0  0
  2 29  1  0  0  0  0
  3 29  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  1  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 34  1  6  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 35  1  1  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 36  1  6  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 37  1  6  0  0  0
  9 12  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 20  1  1  0  0  0
 11 13  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
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 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 19  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 23  1  0  0  0  0
 15 25  1  6  0  0  0
 15 48  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 17 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 24  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 24  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 23 26  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 64  1  0  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 27  1  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 27 28  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 72  1  0  0  0  0
 29 32  1  0  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
 30 75  1  0  0  0  0
 31 76  1  0  0  0  0
 31 77  1  0  0  0  0
 31 78  1  0  0  0  0
 32 33  1  0  0  0  0
 32 79  1  0  0  0  0
 33 80  1  0  0  0  0
 33 81  1  0  0  0  0
 33 82  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10577916

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
744

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAEAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgBAAAABzxSggAICCAAABACIAiDSCAAAAAAgAAAACAEAAAggAAIAAQACAAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-bromopropanoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-bromopropanoic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-bromopropanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-bromanylpropanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-bromopropionic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H49BrO2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(33-28(32)21(4)31)14-16-29(22,5)27(24)15-17-30(25,26)6/h10,19-21,23-27H,7-9,11-18H2,1-6H3/t20-,21?,23+,24+,25-,26+,27+,29+,30-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HQCIIKWOMRRRPN-VAEUHUSKSA-N

> <PUBCHEM_XLOGP3_AA>
10.3

> <PUBCHEM_EXACT_MASS>
520.292

> <PUBCHEM_MOLECULAR_FORMULA>
C30H49BrO2

> <PUBCHEM_MOLECULAR_WEIGHT>
521.624

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C(C)Br)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C(C)Br)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
520.292

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  20  5
15  25  6
24  2  5
32  79  3
4  16  5
5  34  6
6  35  5
7  36  6
8  37  6

$$$$
9547208
  -OEChem-03091715332D

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    2.8004   -2.4103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848    0.0036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    0.5360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8686   -3.0807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    1.5754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    1.6229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    0.7473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    2.1935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    1.6612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2851    1.9553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1574    2.6027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7279    1.1636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3492    3.0646    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   12.6147    3.5435    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   12.8704    2.3301    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   10.6821    3.9363    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   11.5577    3.8889    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   10.6347    3.0608    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
 23  1  1  1  0  0  0
  1 66  1  0  0  0  0
  2 26  1  0  0  0  0
  2 69  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 30  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 31  1  1  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 32  1  6  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 33  1  6  0  0  0
  8 11  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  1  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 18  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  6  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 23  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 23  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 25  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 25 26  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 26 27  1  0  0  0  0
 26 67  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 68  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
M  ISO  6  70   2  71   2  72   2  73   2  74   2  75   2
M  END
> <PUBCHEM_COMPOUND_CID>
9547208

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
624

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(1R)-6,6,6-trideuterio-4-hydroxy-1-methyl-5-(trideuteriomethyl)hexyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-7,7,7-trideuterio-5-hydroxy-6-(trideuteriomethyl)heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-7,7,7-trideuterio-5-hydroxy-6-(trideuteriomethyl)heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-7,7,7-trideuterio-5-oxidanyl-6-(trideuteriomethyl)heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(1R)-6,6,6-trideuterio-4-hydroxy-1-methyl-5-(trideuteriomethyl)hexyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O2/c1-17(2)25(29)11-6-18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-25,28-29H,6,8-16H2,1-5H3/t18-,20+,21+,22-,23+,24+,25?,26+,27-/m1/s1/i1D3,2D3

> <PUBCHEM_IUPAC_INCHIKEY>
IOWMKBFJCNLRTC-IKUYBNIBSA-N

> <PUBCHEM_XLOGP3_AA>
7

> <PUBCHEM_EXACT_MASS>
408.387

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O2

> <PUBCHEM_MOLECULAR_WEIGHT>
408.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
[2H]C([2H])([2H])C(C(CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O)C([2H])([2H])[2H]

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
408.387

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
6

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  5
14  24  6
26  67  3
3  15  5
4  30  6
5  31  5
6  32  6
7  33  6
9  19  5

$$$$
3247057
  -OEChem-03091715332D

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 26 27  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
M  ISO  7  69   2  70   2  71   2  72   2  73   2  74   2  75   2
M  END
> <PUBCHEM_COMPOUND_CID>
3247057

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
624

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAFAIAAQAAUAAEwAAIEAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,7R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(1R)-5,6,6,6-tetradeuterio-1-methyl-5-(trideuteriomethyl)hexyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,7R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6,7,7,7-tetradeuterio-6-(trideuteriomethyl)heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

> <PUBCHEM_IUPAC_NAME>
(3S,7R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6,7,7,7-tetradeuterio-6-(trideuteriomethyl)heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,7R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6,7,7,7-tetradeuterio-6-(trideuteriomethyl)heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,7R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(1R)-5,6,6,6-tetradeuterio-1-methyl-5-(trideuteriomethyl)hexyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-25,28-29H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,24+,25+,26+,27-/m1/s1/i1D3,2D3,17D

> <PUBCHEM_IUPAC_INCHIKEY>
OYXZMSRRJOYLLO-SVAMASIOSA-N

> <PUBCHEM_XLOGP3_AA>
7.4

> <PUBCHEM_EXACT_MASS>
409.394

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O2

> <PUBCHEM_MOLECULAR_WEIGHT>
409.706

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
[2H]C([2H])([2H])C([2H])(CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C)C([2H])([2H])[2H]

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
409.394

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
7

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  1  5
14  24  6
23  2  5
3  15  5
4  30  6
5  31  5
6  32  6
7  33  6
9  19  5

$$$$
3247051
  -OEChem-03091715332D

 75 78  0     1  0  0  0  0  0999 V2000
    2.5357   -4.0575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7146    2.2529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -1.0052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -2.0052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -2.5052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -2.0052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750   -0.7005    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -2.5120    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -2.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -1.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -3.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    0.2501    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -0.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -3.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -1.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -4.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -1.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -4.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -2.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    0.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -3.5609    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5179    0.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    1.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    1.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    2.5635    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.0747    3.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8135    2.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -2.8504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -2.9245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -1.5802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7148   -0.5686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613   -0.0303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643   -0.0303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -2.8768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -2.6192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847   -0.4226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -1.1129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -1.9199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -1.0905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -4.1271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -3.4312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783    0.8394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488   -0.0052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.6148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088   -0.0052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -1.4813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -1.4659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -4.6945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -1.5169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993   -0.8921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -1.5073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -4.5793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -4.5763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -1.8906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -2.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848   -0.1634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    0.3689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -4.1809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    1.4084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    1.4558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    0.5803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    2.0264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    1.4941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.7455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4739    0.9934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0672    1.5257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2673    4.1034    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   12.6640    3.3214    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   11.4854    3.7067    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   11.0061    3.4635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2242    3.0668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6209    2.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8424    1.6462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 23  1  1  1  0  0  0
  1 66  1  0  0  0  0
  2 27  1  0  0  0  0
  2 75  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 30  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 31  1  1  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 32  1  6  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 33  1  6  0  0  0
  8 11  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  1  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 18  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  6  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 23  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 23  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 25  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 25 26  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 26 27  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
M  ISO  3  69   2  70   2  71   2
M  END
> <PUBCHEM_COMPOUND_CID>
3247051

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
636

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAAD1SggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(1R)-6,6,6-trideuterio-5-hydroxy-1,5-dimethyl-hexyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-7,7,7-trideuterio-6-hydroxy-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-7,7,7-trideuterio-6-hydroxy-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-7,7,7-trideuterio-6-methyl-6-oxidanyl-heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(1R)-6,6,6-trideuterio-5-hydroxy-1,5-dimethyl-hexyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O2/c1-18(7-6-14-25(2,3)29)22-10-11-23-21-9-8-19-17-20(28)12-15-26(19,4)24(21)13-16-27(22,23)5/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3/t18-,20+,21+,22-,23+,24+,26+,27-/m1/s1/i2D3/t18-,20+,21+,22-,23+,24+,25?,26+,27-

> <PUBCHEM_IUPAC_INCHIKEY>
INBGSXNNRGWLJU-HQTLNVIASA-N

> <PUBCHEM_XLOGP3_AA>
6.8

> <PUBCHEM_EXACT_MASS>
405.369

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O2

> <PUBCHEM_MOLECULAR_WEIGHT>
405.681

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCCC(C)(C)O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
[2H]C([2H])([2H])C(C)(CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
405.369

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
3

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  5
14  24  6
27  2  3
3  15  5
4  30  6
5  31  5
6  32  6
7  33  6
9  19  5

$$$$
91749921
  -OEChem-03091715332D

 88 91  0     1  0  0  0  0  0999 V2000
    2.8641   -2.9990    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    3.7282   -3.5023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1213   -0.4500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1213   -1.4500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2552   -1.9500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3892   -1.4500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    8.2713   -2.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6511   -0.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3733   -3.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5524   -1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1213    0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3781    0.8053    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5358   -3.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4869   -0.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6045   -1.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -3.0056    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3567    1.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7103    1.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6673    1.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6458    2.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3608   -3.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.9350    3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6795   -1.5991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8317   -1.8228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.1836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -3.0314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8272    3.4490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
 22  2  1  1  0  0  0
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 13 45  1  0  0  0  0
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 15 49  1  0  0  0  0
 16 21  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 55  1  0  0  0  0
 19 22  1  0  0  0  0
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 19 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
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 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
 22 63  1  0  0  0  0
 23 25  1  0  0  0  0
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 29 78  1  0  0  0  0
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 31 85  1  0  0  0  0
 31 86  1  0  0  0  0
 31 87  1  0  0  0  0
 32 83  1  0  0  0  0
 32 84  1  0  0  0  0
 32 88  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91749921

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
637

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAgAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDAAAAAGhAAAEAADxSggAJCAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAEAAAAAAGAwPAPgAAAAAAAAADAAAYAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,10S,13R,17R)-17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethyl-silane

> <PUBCHEM_IUPAC_CAS_NAME>
[(3S,10S,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethylsilane

> <PUBCHEM_IUPAC_NAME>
[(3S,10S,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethylsilane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,10S,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethyl-silane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(3S,10S,13R,17R)-17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethyl-silane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H56OSi/c1-21(2)10-9-11-22(3)26-14-15-27-25-13-12-23-20-24(31-32(6,7)8)16-18-29(23,4)28(25)17-19-30(26,27)5/h21-28H,9-20H2,1-8H3/t22?,23?,24-,25?,26+,27?,28?,29-,30+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HRLPEXVPNOBUDF-BFRXXRPYSA-N

> <PUBCHEM_EXACT_MASS>
460.41

> <PUBCHEM_MOLECULAR_FORMULA>
C30H56OSi

> <PUBCHEM_MOLECULAR_WEIGHT>
460.862

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O[Si](C)(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCCC(C)[C@H]1CCC2[C@@]1(CCC3C2CCC4[C@@]3(CC[C@@H](C4)O[Si](C)(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
9.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
460.41

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
18  24  3
22  2  5
3  17  5
4  12  3
5  13  3
6  11  3
7  20  5
8  18  5
9  15  3

$$$$
76974114
  -OEChem-03091715332D

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    7.0003    1.0963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1141    1.4954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3154    2.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4399    2.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1282   -1.3422    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    3.4443   -0.8089    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    4.6818   -3.5968    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   10.7904    3.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1971    2.6206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8100    2.1199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4033    2.6522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2927    4.2794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2065    3.2896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6853    4.0241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9508    4.5029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8937    4.8484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0182    4.8958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9708    4.0203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -3.8895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -4.7356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -4.9658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 28  1  0  0  0  0
  2 28  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 32  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 33  1  1  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 34  1  6  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 35  1  6  0  0  0
  8 10  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 11  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 19  1  1  0  0  0
 13 18  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  6  0  0  0
 14 46  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 18  2  0  0  0  0
 16 23  1  0  0  0  0
 17 22  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 25  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 22 24  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 23 24  2  0  0  0  0
 23 63  1  0  0  0  0
 25 26  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 26 27  1  0  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 68  1  0  0  0  0
 28 31  1  0  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
 31 75  1  0  0  0  0
 31 76  1  0  0  0  0
 31 77  1  0  0  0  0
M  ISO  4  52   2  61   2  62   2  63   2
M  END
> <PUBCHEM_COMPOUND_CID>
76974114

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
746

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwQIAAAAAAAGCAAAAAGgAAAAAADwSAgAACCAAABACIAiDSCAAACAAgIAAACAAAAAgIAAIAAQACAAAEgAAIgAOAwPAPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(8S,9S,10R,13R,14S,17R)-2,2,4,6-tetradeuterio-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(8S,9S,10R,13R,14S,17R)-2,2,4,6-tetradeuterio-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(8S,9S,10R,13R,14S,17R)-2,2,4,6-tetradeuterio-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(8S,9S,10R,13R,14S,17R)-2,2,4,6-tetradeuterio-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(8S,9S,10R,13R,14S,17R)-2,2,4,6-tetradeuterio-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H46O2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,18-20,24-27H,7-9,11-17H2,1-6H3/t20-,24+,25-,26+,27+,28+,29-/m1/s1/i10D,14D2,18D

> <PUBCHEM_IUPAC_INCHIKEY>
DGCXQKBLGRZRTK-DTYCIIIOSA-N

> <PUBCHEM_XLOGP3_AA>
9.1

> <PUBCHEM_EXACT_MASS>
430.375

> <PUBCHEM_MOLECULAR_FORMULA>
C29H46O2

> <PUBCHEM_MOLECULAR_WEIGHT>
430.709

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(=C4)OC(=O)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
[2H]C1=C2C(=C(C(C[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C)([2H])[2H])OC(=O)C)[2H]

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
430.375

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
4

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  19  5
14  21  6
3  15  5
4  32  6
5  33  5
6  34  6
7  35  6

$$$$
67569451
  -OEChem-03091715332D

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 24 59  1  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 26 63  1  0  0  0  0
 27 28  1  0  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
 28 29  1  0  0  0  0
 28 66  1  0  0  0  0
 28 67  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 69  1  0  0  0  0
 30 70  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67569451

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
756

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICCAAAAgCIAqDSCAAAAAAgAAAACAEAAEgAEBIAAQAAQAAEwAAIAQOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-heptanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid

> <PUBCHEM_IUPAC_NAME>
(6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxidanyl-7-oxidanylidene-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-heptanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-7-keto-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-enanthic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H42O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h15-17,19-22,24,28H,5-14H2,1-4H3,(H,30,31)/t16-,17?,19+,20-,21+,22+,24+,26+,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QOEPZHFZXUROGV-YYRFMTRJSA-N

> <PUBCHEM_XLOGP3_AA>
6

> <PUBCHEM_EXACT_MASS>
430.308

> <PUBCHEM_MOLECULAR_FORMULA>
C27H42O4

> <PUBCHEM_MOLECULAR_WEIGHT>
430.629

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCCC(C)C(=O)O)C1CCC2C1(CCC3C2C(=O)C=C4C3(CCC(C4)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C=C4[C@@]3(CC[C@@H](C4)O)C)C

> <PUBCHEM_CACTVS_TPSA>
74.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
430.308

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  20  5
15  25  6
26  2  5
29  30  3
5  16  5
6  32  6
7  33  5
8  34  6
9  35  6

$$$$
66646265
  -OEChem-03091715332D

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 25 82  1  0  0  0  0
 26 27  1  0  0  0  0
 26 83  1  0  0  0  0
 26 84  1  0  0  0  0
 27 28  1  0  0  0  0
 27 85  1  0  0  0  0
 27 86  1  0  0  0  0
 28 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 87  1  0  0  0  0
 29 30  1  0  0  0  0
 30 33  1  0  0  0  0
 30 88  1  0  0  0  0
 30 89  1  0  0  0  0
 31 90  1  0  0  0  0
 31 91  1  0  0  0  0
 31 95  1  0  0  0  0
 32 92  1  0  0  0  0
 32 93  1  0  0  0  0
 32 94  1  0  0  0  0
 33 34  1  0  0  0  0
 33 96  1  0  0  0  0
 33 97  1  0  0  0  0
 34 35  1  0  0  0  0
 34 98  1  0  0  0  0
 34 99  1  0  0  0  0
 35 36  1  0  0  0  0
 35100  1  0  0  0  0
 35101  1  0  0  0  0
 36 37  1  0  0  0  0
 36102  1  0  0  0  0
 36103  1  0  0  0  0
 37 38  1  0  0  0  0
 37104  1  0  0  0  0
 37105  1  0  0  0  0
 38 39  1  0  0  0  0
 38106  1  0  0  0  0
 38107  1  0  0  0  0
 39 40  1  0  0  0  0
 39108  1  0  0  0  0
 39109  1  0  0  0  0
 40 41  1  0  0  0  0
 40110  1  0  0  0  0
 40111  1  0  0  0  0
 41 42  1  0  0  0  0
 41112  1  0  0  0  0
 41113  1  0  0  0  0
 42 43  1  0  0  0  0
 42114  1  0  0  0  0
 43 44  1  0  0  0  0
 43115  1  0  0  0  0
 43116  1  0  0  0  0
 44 45  1  0  0  0  0
 44117  1  0  0  0  0
 44118  1  0  0  0  0
 45 46  1  0  0  0  0
 45119  1  0  0  0  0
 45120  1  0  0  0  0
 46 47  1  0  0  0  0
 46122  1  0  0  0  0
 46123  1  0  0  0  0
 47 48  1  0  0  0  0
 47124  1  0  0  0  0
 47125  1  0  0  0  0
 48126  1  0  0  0  0
 48127  1  0  0  0  0
 48128  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66646265

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
969

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
23

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICCAAABgCIAiDSCAAAAAAgAAAACAEAAAgAEBIAAQACQAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 12-hydroxyoctadecanoate

> <PUBCHEM_IUPAC_CAS_NAME>
12-hydroxyoctadecanoic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 12-hydroxyoctadecanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 12-oxidanyloctadecanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
12-hydroxystearic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C45H80O3/c1-7-8-9-16-22-37(46)23-17-14-12-10-11-13-15-18-24-43(47)48-38-29-31-44(5)36(33-38)25-26-39-41-28-27-40(35(4)21-19-20-34(2)3)45(41,6)32-30-42(39)44/h25,34-35,37-42,46H,7-24,26-33H2,1-6H3/t35-,37?,38+,39+,40-,41+,42+,44+,45-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XKMYWNHZAQUEPY-YZGJEOKZSA-N

> <PUBCHEM_XLOGP3_AA>
15.6

> <PUBCHEM_EXACT_MASS>
668.611

> <PUBCHEM_MOLECULAR_FORMULA>
C45H80O3

> <PUBCHEM_MOLECULAR_WEIGHT>
669.132

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCC(CCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCC(CCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C)O

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
668.611

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
48

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
24  1  5
10  20  5
15  25  6
42  3  3
4  16  5
5  49  6
6  50  5
7  51  6
8  52  6

$$$$
57307033
  -OEChem-03091715332D

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    2.5357   -3.9299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0532    3.8479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -0.8776    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -1.8776    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -2.3776    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750   -0.5728    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1968   -1.8776    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0628   -0.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -2.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -2.3844    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1968   -0.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -1.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    0.3777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    0.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -3.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -3.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -1.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -1.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -3.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    0.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -2.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5179    1.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -3.4332    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4749    1.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    1.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    2.6912    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.7425    2.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0962    3.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -2.7228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -2.7969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7148   -0.4410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -1.4526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    0.0974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    0.0974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -2.7492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -2.4915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847   -0.2950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -0.9852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -1.7923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.9628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783    0.9670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    0.1224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.7424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    0.1224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -1.3537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -1.3383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -1.3892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993   -0.7645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -1.3797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -4.5668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -4.4517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -4.4486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848   -0.0358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    0.4965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -1.7630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -2.4497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    1.5360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    1.5834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    0.7079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -4.0532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    2.1541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    1.6218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4739    1.1210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0672    1.6533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9567    3.2805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7631    2.2777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3564    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5577    3.8495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6821    3.8969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6347    3.0214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6599    3.9758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
 25  2  1  1  0  0  0
  2 67  1  0  0  0  0
  3 29  1  0  0  0  0
  3 74  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  1  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 31  1  6  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 32  1  1  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 33  1  6  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 34  1  6  0  0  0
  9 12  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 13  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  1  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  6  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 20  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 23  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 25  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 26  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 23 25  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 25 62  1  0  0  0  0
 26 27  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 27 28  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 68  1  0  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57307033

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
684

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAEgAEBIAAQAAQAAEwAAIAQOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-17-[(1R)-6-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-17-[(2R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one

> <PUBCHEM_IUPAC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-17-[(2R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-7-oxidanyl-heptan-2-yl]-3-oxidanyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-17-[(1R)-6-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H44O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h15,17-18,20-23,25,28-29H,5-14,16H2,1-4H3/t17?,18-,20+,21-,22+,23+,25+,26+,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LFNAJBFFWWMSEW-ANDJGGKNSA-N

> <PUBCHEM_XLOGP3_AA>
6.1

> <PUBCHEM_EXACT_MASS>
416.329

> <PUBCHEM_MOLECULAR_FORMULA>
C27H44O3

> <PUBCHEM_MOLECULAR_WEIGHT>
416.646

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCCC(C)C1CCC2C1(CCC3C2C(=O)C=C4C3(CCC(C4)O)C)C)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)CO)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C=C4[C@@]3(CC[C@@H](C4)O)C)C

> <PUBCHEM_CACTVS_TPSA>
57.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
416.329

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  19  5
14  24  6
25  2  5
28  30  3
4  15  5
5  31  6
6  32  5
7  33  6
8  34  6

$$$$
57243272
  -OEChem-03091715332D

 81 84  0     1  0  0  0  0  0999 V2000
    7.5888   -3.5871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -3.2378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -0.1854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -1.1854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -1.6854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -1.1854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750    0.1193    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2868   -1.6923    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628    0.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -1.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -0.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -2.7269    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.4586   -0.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    1.0698    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2787   -2.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -1.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -0.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0788   -2.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -3.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -1.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    1.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -2.7411    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5179    1.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5888   -3.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    2.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    2.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    3.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7425    3.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0962    4.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -2.0307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -2.1047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -0.7604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7148    0.2512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    0.7895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    0.7895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -2.0571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -1.7994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    0.3972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -0.2931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -1.1002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.2707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    0.8146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.4346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    0.8146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783    1.6592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -0.6615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -0.6462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -3.8747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -0.6971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993   -0.0723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -0.6875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6589   -2.4966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9641   -2.1061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -3.7596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -3.7565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -1.0708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -1.7575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848    0.6564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    1.1887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8686   -2.4280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2851   -4.1276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    2.2282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    2.2756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    1.4001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0554   -3.8918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9050   -4.1089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1221   -3.2594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    2.8462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    2.3139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4739    1.8131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0672    2.3454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1781    2.9218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5577    4.5417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6821    4.5891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6347    3.7135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8704    2.9828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3492    3.7174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6147    4.1962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 63  1  0  0  0  0
 24  2  1  1  0  0  0
  2 72  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 14  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 32  1  6  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 33  1  1  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 34  1  6  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  7 35  1  6  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 19  1  1  0  0  0
  9 11  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 13  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 18  1  0  0  0  0
 12 20  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 23  1  0  0  0  0
 15 25  1  6  0  0  0
 15 47  1  0  0  0  0
 16 18  2  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 26  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 24  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 24  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 27  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 27 28  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 28 29  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 75  1  0  0  0  0
 30 79  1  0  0  0  0
 30 80  1  0  0  0  0
 30 81  1  0  0  0  0
 31 76  1  0  0  0  0
 31 77  1  0  0  0  0
 31 78  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57243272

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
682

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAAD1SggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAFAIAAQAAUAAEwAAIEAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-7-ethyl-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,8S,9S,10R,13R,14S,17R)-7-ethyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7-diol

> <PUBCHEM_IUPAC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-7-ethyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-7-ethyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-7-ethyl-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H50O2/c1-7-29(31)18-21-17-22(30)13-15-27(21,5)25-14-16-28(6)23(11-12-24(28)26(25)29)20(4)10-8-9-19(2)3/h18-20,22-26,30-31H,7-17H2,1-6H3/t20-,22+,23-,24+,25+,26+,27+,28-,29?/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DOGJIKJOAAGQDE-RKDJMYEQSA-N

> <PUBCHEM_XLOGP3_AA>
8.1

> <PUBCHEM_EXACT_MASS>
430.381

> <PUBCHEM_MOLECULAR_FORMULA>
C29H50O2

> <PUBCHEM_MOLECULAR_WEIGHT>
430.717

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1(C=C2CC(CCC2(C3C1C4CCC(C4(CC3)C)C(C)CCCC(C)C)C)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1(C=C2C[C@H](CC[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@@H]([C@]4(CC3)C)[C@H](C)CCCC(C)C)C)O)O

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
430.381

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  1  3
15  25  6
24  2  5
3  14  5
4  32  6
5  33  5
6  34  6
7  35  6
8  19  5

$$$$
49785491
  -OEChem-03091715332D

 97100  0     1  0  0  0  0  0999 V2000
    8.9282   -3.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0679   -2.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3212   -0.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3212   -1.6074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4552   -2.1074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5892   -1.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.2675   -0.3027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4552   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6792   -2.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2675   -1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5892   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8511   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4713   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5781    0.6478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3212    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6712   -3.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7523   -1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5732   -3.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6869   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7357   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8045   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5566    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7961   -3.1631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9103    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8673    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8458    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1565    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0641   -3.1564    0.0000 C   1  0  0  0  0  0  0  0  0  0  0  0
    7.1961   -3.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1350    3.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4886    3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3320   -3.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -3.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -3.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4112   -2.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1946   -2.5267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3253   -1.1824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1072   -0.1708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8537    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0567    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0164   -2.4791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8048   -2.2214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3771   -0.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9786   -0.7151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3119   -1.5222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3119   -0.6927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6893   -3.7293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0804   -3.0334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7707    1.2371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9412    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3212    1.0126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7012    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1606   -1.0835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3624   -1.0682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5756   -4.2967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3069   -1.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6917   -0.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0669   -1.1095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3384   -4.1816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1367   -4.1785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5999   -1.4929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1928   -2.1795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5772    0.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1704    0.7667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2610   -2.8500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3717    1.8062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4962    1.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4488    0.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8467    2.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2535    1.8919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8664    1.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4596    1.9234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5498    2.8334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7958   -4.1265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5928   -4.1296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2628    2.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7416    3.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0071    3.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9501    4.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0745    4.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0271    3.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7324   -2.6763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9353   -2.6733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0637   -4.1198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8608   -4.1229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0003   -2.6697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2033   -2.6666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3317   -4.1131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1287   -4.1162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2683   -2.6630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4712   -2.6599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -3.0949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -3.9410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -4.1712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 23  1  1  1  0  0  0
  1 28  1  0  0  0  0
  2 28  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 38  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 39  1  1  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 40  1  6  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 41  1  6  0  0  0
  8 11  1  0  0  0  0
  8 42  1  0  0  0  0
  8 43  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  1  0  0  0
 10 12  1  0  0  0  0
 10 44  1  0  0  0  0
 10 45  1  0  0  0  0
 11 46  1  0  0  0  0
 11 47  1  0  0  0  0
 12 48  1  0  0  0  0
 12 49  1  0  0  0  0
 13 18  1  0  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  6  0  0  0
 14 52  1  0  0  0  0
 15 53  1  0  0  0  0
 15 54  1  0  0  0  0
 15 55  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
 18 58  1  0  0  0  0
 19 59  1  0  0  0  0
 19 60  1  0  0  0  0
 19 61  1  0  0  0  0
 20 23  1  0  0  0  0
 20 62  1  0  0  0  0
 20 63  1  0  0  0  0
 21 23  1  0  0  0  0
 21 64  1  0  0  0  0
 21 65  1  0  0  0  0
 22 25  1  0  0  0  0
 22 66  1  0  0  0  0
 22 67  1  0  0  0  0
 23 68  1  0  0  0  0
 24 69  1  0  0  0  0
 24 70  1  0  0  0  0
 24 71  1  0  0  0  0
 25 26  1  0  0  0  0
 25 72  1  0  0  0  0
 25 73  1  0  0  0  0
 26 27  1  0  0  0  0
 26 74  1  0  0  0  0
 26 75  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 76  1  0  0  0  0
 28 29  1  0  0  0  0
 29 32  1  0  0  0  0
 29 77  1  0  0  0  0
 29 78  1  0  0  0  0
 30 79  1  0  0  0  0
 30 80  1  0  0  0  0
 30 81  1  0  0  0  0
 31 82  1  0  0  0  0
 31 83  1  0  0  0  0
 31 84  1  0  0  0  0
 32 33  1  0  0  0  0
 32 85  1  0  0  0  0
 32 86  1  0  0  0  0
 33 34  1  0  0  0  0
 33 87  1  0  0  0  0
 33 88  1  0  0  0  0
 34 35  1  0  0  0  0
 34 89  1  0  0  0  0
 34 90  1  0  0  0  0
 35 36  1  0  0  0  0
 35 91  1  0  0  0  0
 35 92  1  0  0  0  0
 36 37  1  0  0  0  0
 36 93  1  0  0  0  0
 36 94  1  0  0  0  0
 37 95  1  0  0  0  0
 37 96  1  0  0  0  0
 37 97  1  0  0  0  0
M  ISO  1  28  13
M  END
> <PUBCHEM_COMPOUND_CID>
49785491

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
782

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiDSCAAAAAAgAAAACAEAAAgAABIAAQACAAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octanoate

> <PUBCHEM_IUPAC_CAS_NAME>
octanoic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
caprylic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C35H60O2/c1-7-8-9-10-11-15-33(36)37-28-20-22-34(5)27(24-28)16-17-29-31-19-18-30(26(4)14-12-13-25(2)3)35(31,6)23-21-32(29)34/h16,25-26,28-32H,7-15,17-24H2,1-6H3/t26-,28+,29+,30-,31+,32+,34+,35-/m1/s1/i33+1

> <PUBCHEM_IUPAC_INCHIKEY>
SKLBBRQPVZDTNM-SPKDLXGUSA-N

> <PUBCHEM_XLOGP3_AA>
12.1

> <PUBCHEM_EXACT_MASS>
513.463

> <PUBCHEM_MOLECULAR_FORMULA>
C35H60O2

> <PUBCHEM_MOLECULAR_WEIGHT>
513.855

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCC[13C](=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
513.463

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
1

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  5
14  24  6
3  15  5
4  38  6
5  39  5
6  40  6
7  41  6
9  19  5

$$$$
22085363
  -OEChem-03091715332D

 75 78  0     1  0  0  0  0  0999 V2000
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    2.5357   -3.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -0.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -1.6074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -2.1074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -1.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750   -0.3027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -2.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    0.6478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -3.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    0.8540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4120   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -3.1631    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.5179    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7425    3.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0962    3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -2.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -2.5267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -1.1824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7148   -0.1708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -2.4791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -2.2214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847   -0.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -0.7151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -1.5222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.6927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -3.7293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -3.0334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783    1.2371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.0126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -1.0835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -1.0682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -4.2967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -1.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993   -0.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -1.1095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -4.1816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -4.1785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9716    0.2647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -1.4929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -2.1795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -3.7831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    1.8062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0564    0.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    2.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    1.8919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4387    0.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4739    1.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0672    1.9234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1781    2.4998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8704    2.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5577    4.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6821    4.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3492    3.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6147    3.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6347    3.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 21  1  1  6  0  0  0
  1 65  1  0  0  0  0
  2 23  1  0  0  0  0
  2 66  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 30  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 31  1  1  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 32  1  6  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 33  1  6  0  0  0
  8 11  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  1  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 18  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 21  1  0  0  0  0
 14 24  1  6  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 22  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 23  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 25  1  0  0  0  0
 21 56  1  0  0  0  0
 22 23  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 23 59  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 26  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 26 27  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 29 75  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22085363

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
624

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8S,9S,10R,13S,14S,17R)-17-[(1S,2S)-2-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(8S,9S,10R,13S,14S,17R)-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
(8S,9S,10R,13S,14S,17R)-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S,3S)-6-methyl-3-oxidanyl-heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8S,9S,10R,13S,14S,17R)-17-[(1S,2S)-2-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O2/c1-17(2)6-11-25(29)18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-25,28-29H,6,8-16H2,1-5H3/t18-,20?,21-,22+,23-,24-,25-,26-,27+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RZPAXNJLEKLXNO-WRCVHJQOSA-N

> <PUBCHEM_XLOGP3_AA>
7

> <PUBCHEM_EXACT_MASS>
402.35

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O2

> <PUBCHEM_MOLECULAR_WEIGHT>
402.663

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCC(C(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCC(C4)O)C)C)[C@H](CCC(C)C)O

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
402.35

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
21  1  6
14  24  6
23  2  3
3  15  5
4  30  6
5  31  5
6  32  6
7  33  6
9  19  5

$$$$
18665022
  -OEChem-03091715332D

 75 78  0     1  0  0  0  0  0999 V2000
   10.1362    0.2340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -3.7629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -0.7105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -1.7105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -2.2105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -1.7105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750   -0.4058    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -2.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -2.2174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1968   -0.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -1.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -3.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    0.5447    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    0.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -3.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -1.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -1.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -3.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4964    1.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -2.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -3.2662    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2352    0.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    1.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7855    2.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    2.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0747    3.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4319    2.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -2.5558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -2.6298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -1.2855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7148   -0.2739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    0.2644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    0.2644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -2.5822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -2.3245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847   -0.1279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -0.8182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -1.6253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.7958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -3.8324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -3.1366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    0.2895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.9095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    0.2895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -1.1866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -1.1713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -4.3998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -1.2222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993   -0.5974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -1.2126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -4.2847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -4.2816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4758    2.1149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8826    1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -1.5960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -2.2826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -3.8862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4278    1.4447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6459    1.0480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0426    0.2661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5977    0.6481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4954    1.0818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0887    1.6141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7650    3.2716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1717    2.7393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3707    2.9860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9704    1.6998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8459    1.6524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8934    2.5280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6640    3.6161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2673    4.3980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4854    4.0013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 14  1  1  6  0  0  0
  1 63  1  0  0  0  0
  2 23  1  0  0  0  0
  2 66  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 30  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 31  1  1  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 32  1  6  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 33  1  6  0  0  0
  8 11  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 12  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 19  1  1  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 18  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 21  1  0  0  0  0
 14 24  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 22  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 23  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 25  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 23  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 23 59  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 26  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 26 27  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 69  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
 28 75  1  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18665022

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
638

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAAD1SggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8S,9S,10R,13S,14S,17S)-17-[(1R)-1-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(8S,9S,10R,13S,14S,17S)-17-[(2R)-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
(8S,9S,10R,13S,14S,17S)-17-[(2R)-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(2R)-6-methyl-2-oxidanyl-heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8S,9S,10R,13S,14S,17S)-17-[(1R)-1-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O2/c1-18(2)7-6-14-27(5,29)24-11-10-22-21-9-8-19-17-20(28)12-15-25(19,3)23(21)13-16-26(22,24)4/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3/t20?,21-,22-,23-,24-,25-,26-,27+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MCKLJFJEQRYRQT-UYAFMQFKSA-N

> <PUBCHEM_XLOGP3>
6.9

> <PUBCHEM_EXACT_MASS>
402.35

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O2

> <PUBCHEM_MOLECULAR_WEIGHT>
402.663

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)(C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCC[C@](C)([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCC(C4)O)C)C)O

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
402.35

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  1  6
10  19  5
23  2  3
3  15  5
4  30  6
5  31  5
6  32  6
7  33  6

$$$$
10699932
  -OEChem-03091715332D

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    2.3079   -3.6707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
 24  2  1  1  0  0  0
  2 29  1  0  0  0  0
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 36100  1  0  0  0  0
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 37101  1  0  0  0  0
 37102  1  0  0  0  0
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 40107  1  0  0  0  0
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 41110  1  0  0  0  0
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 42111  1  0  0  0  0
 42112  1  0  0  0  0
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 43113  1  0  0  0  0
 43114  1  0  0  0  0
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 44115  1  0  0  0  0
 44116  1  0  0  0  0
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 45117  1  0  0  0  0
 45118  1  0  0  0  0
 46119  1  0  0  0  0
 46120  1  0  0  0  0
 46121  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10699932

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
941

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
21

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAEAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgBAAAABzxSggAICCAAABACIAiDSCAAAAAAgAAAACAEAACggABIAAQACAAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-bromohexadecanoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-bromohexadecanoic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-bromohexadecanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-bromanylhexadecanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-bromopalmitic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C43H75BrO2/c1-7-8-9-10-11-12-13-14-15-16-17-18-22-40(44)41(45)46-35-27-29-42(5)34(31-35)23-24-36-38-26-25-37(33(4)21-19-20-32(2)3)43(38,6)30-28-39(36)42/h23,32-33,35-40H,7-22,24-31H2,1-6H3/t33-,35+,36+,37-,38+,39+,40?,42+,43-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
COOXBKKEMCYRQU-PFKKVUANSA-N

> <PUBCHEM_XLOGP3_AA>
17.2

> <PUBCHEM_EXACT_MASS>
702.495

> <PUBCHEM_MOLECULAR_FORMULA>
C43H75BrO2

> <PUBCHEM_MOLECULAR_WEIGHT>
703.975

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCC(C(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCC(C(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C)Br

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
702.495

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
46

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  20  5
15  25  6
24  2  5
30  86  3
4  16  5
5  47  6
6  48  5
7  49  6
8  50  6

$$$$
9547207
  -OEChem-03091715332D

 73 77  0     1  0  0  0  0  0999 V2000
   12.4039    1.6107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -3.7492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -0.6968    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -1.6968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -2.1968    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -1.6968    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750   -0.3921    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -2.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -2.2037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1968   -0.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -1.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -3.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    0.5584    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    0.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -3.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -1.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -1.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    0.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -3.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -2.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -3.2525    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5179    1.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    1.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    1.9214    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.1977    2.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1762    2.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5298    3.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -2.5420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -2.6161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -1.2718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7148   -0.2602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    0.2781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    0.2781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -2.5685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -2.3108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847   -0.1142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -0.8045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -1.6116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.7821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -3.8187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -3.1228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783    1.1478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    0.3032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.9232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    0.3032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -1.1729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -1.1576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -4.3861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -1.2085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993   -0.5837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -1.1989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848    0.1450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    0.6773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -4.2710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -4.2679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -1.5822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -2.2689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8686   -2.9394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    1.7168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    1.7642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    0.8887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    2.3348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    1.8025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4074    1.0726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1158    3.7950    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   11.9913    3.7476    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   11.0684    2.9195    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   13.7829    2.9233    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   13.0483    3.4021    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   13.3040    2.1888    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
 23  2  1  1  0  0  0
  2 67  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 30  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 31  1  1  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 32  1  6  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 33  1  6  0  0  0
  8 11  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 12  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 19  1  1  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 18  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 20  1  0  0  0  0
 14 24  1  6  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 18  2  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 25  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 23  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 23  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 25 26  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 26 27  1  0  0  0  0
 26 66  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
M  ISO  6  68   2  69   2  70   2  71   2  72   2  73   2
M  END
> <PUBCHEM_COMPOUND_CID>
9547207

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
680

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAEgAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAAD1SggAICAAAABgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQACQAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-3-[3,3-bis(trideuteriomethyl)oxiran-2-yl]-1-methyl-propyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-[3,3-bis(trideuteriomethyl)-2-oxiranyl]butan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-[3,3-bis(trideuteriomethyl)oxiran-2-yl]butan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-[3,3-bis(trideuteriomethyl)oxiran-2-yl]butan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-3-[3,3-bis(trideuteriomethyl)oxiran-2-yl]-1-methyl-propyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H44O2/c1-17(6-11-24-25(2,3)29-24)21-9-10-22-20-8-7-18-16-19(28)12-14-26(18,4)23(20)13-15-27(21,22)5/h7,17,19-24,28H,6,8-16H2,1-5H3/t17-,19+,20+,21-,22+,23+,24?,26+,27-/m1/s1/i2D3,3D3

> <PUBCHEM_IUPAC_INCHIKEY>
OSENKJZWYQXHBN-LRCQYHTQSA-N

> <PUBCHEM_XLOGP3_AA>
6.6

> <PUBCHEM_EXACT_MASS>
406.372

> <PUBCHEM_MOLECULAR_FORMULA>
C27H44O2

> <PUBCHEM_MOLECULAR_WEIGHT>
406.684

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCC1C(O1)(C)C)C2CCC3C2(CCC4C3CC=C5C4(CCC(C5)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
[2H]C([2H])([2H])C1(C(O1)CC[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C)C([2H])([2H])[2H]

> <PUBCHEM_CACTVS_TPSA>
32.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
406.372

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
6

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  19  5
14  24  6
23  2  5
26  66  3
3  15  5
4  30  6
5  31  5
6  32  6
7  33  6

$$$$
5283637
  -OEChem-03091715332D

 77 80  0     1  0  0  0  0  0999 V2000
    2.5357   -3.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -0.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -1.6074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -2.1074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -1.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750   -0.3027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -2.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    0.6478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -3.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -3.1631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5179    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8004   -2.1795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7780    0.7667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -3.7831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    1.8062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    1.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    0.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    2.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    1.8919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0601    2.1386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9567    3.5506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6598    0.8524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5353    0.8050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5827    1.6805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8704    2.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3492    3.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6147    3.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5577    4.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6821    4.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6347    3.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 22  1  1  1  0  0  0
  1 67  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  1  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 30  1  6  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 31  1  1  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 32  1  6  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 33  1  6  0  0  0
  7 10  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8 15  1  0  0  0  0
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  8 18  1  1  0  0  0
  9 11  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 17  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 21  1  0  0  0  0
 13 23  1  6  0  0  0
 13 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 22  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 22  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 24  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 25  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  1  0  0  0
 25 66  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 68  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
 29 75  1  0  0  0  0
 29 76  1  0  0  0  0
 29 77  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5283637

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
620

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(1R,4S)-1,4,5-trimethylhexyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(1R,4S)-1,4,5-trimethylhexyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18-20,22-26,29H,7-8,10-17H2,1-6H3/t19-,20+,22-,23-,24+,25-,26-,27-,28+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SGNBVLSWZMBQTH-ZRUUVFCLSA-N

> <PUBCHEM_XLOGP3_AA>
8.8

> <PUBCHEM_EXACT_MASS>
400.371

> <PUBCHEM_MOLECULAR_FORMULA>
C28H48O

> <PUBCHEM_MOLECULAR_WEIGHT>
400.691

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CC[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
400.371

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
22  1  5
13  23  6
2  14  5
25  27  5
3  30  6
4  31  5
5  32  6
6  33  6
8  18  5

$$$$
3247058
  -OEChem-03091715332D

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   11.4522    1.1725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0496    1.7002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1666    2.9376    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   11.7132    4.3599    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   12.3487    3.7559    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   11.1091    3.7243    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   13.2903    2.2253    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   12.5054    1.8346    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   13.0888    2.9074    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  1  0  0  0
  1  7  1  0  0  0  0
 19  2  1  1  0  0  0
  2 64  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 17  1  1  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 30  1  6  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 31  1  1  0  0  0
  7 10  1  0  0  0  0
  7 32  1  6  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 33  1  6  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
  9 21  1  1  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 19  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 20  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 18  1  0  0  0  0
 15 22  1  0  0  0  0
 15 44  1  6  0  0  0
 16 18  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 20  1  0  0  0  0
 19 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  6  0  0  0
 22 58  1  0  0  0  0
 23 25  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 25 26  1  0  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 26 27  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
M  ISO  7  69   2  70   2  71   2  72   2  73   2  74   2  75   2
M  END
> <PUBCHEM_COMPOUND_CID>
3247058

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
630

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAEgAAAYAAAAAwYMAABIAAAGDAAAAAGgAACAAAD1SggAICAAAABgAAAAAAAAAAAAAAAAAAAAAAAAAAEAIAAAACQAAFAAAAAAHA4PwPgAAAAAAAAADAAAYQADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24-27(29-24)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24-,25-,26-,27-/m1/s1/i1D3,2D3,17D

> <PUBCHEM_IUPAC_INCHIKEY>
PRYIJAGAEJZDBO-BMFYFLSCSA-N

> <PUBCHEM_XLOGP3_AA>
8

> <PUBCHEM_EXACT_MASS>
409.394

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O2

> <PUBCHEM_MOLECULAR_WEIGHT>
409.706

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC4C5(C3(CCC(C5)O)C)O4)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
[2H]C([2H])([2H])C([2H])(CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]4[C@]5([C@@]3(CC[C@@H](C5)O)C)O4)C)C([2H])([2H])[2H]

> <PUBCHEM_CACTVS_TPSA>
32.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
409.394

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
7

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
3  1  5
15  44  6
19  2  5
22  24  6
4  17  5
5  30  6
6  31  5
7  32  6
8  33  6
9  21  5

$$$$
3247055
  -OEChem-03091715332D

 75 78  0     1  0  0  0  0  0999 V2000
    7.9506   -3.7997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -3.8205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -0.7682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -1.7682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -2.2682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -1.7682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750   -0.4635    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -2.2751    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -2.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -0.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -1.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -3.3097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1857    0.4870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    0.2318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -3.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -1.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -1.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -3.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -2.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    0.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -3.3239    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5179    1.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    1.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    1.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    2.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7309    3.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7146    2.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -2.6134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -2.6875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -1.3432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7148   -0.3316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    0.2067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    0.2067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -2.6398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -2.3822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847   -0.1856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -0.8759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -1.6829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.8535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6116   -2.9925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783    1.0764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    0.2318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.8518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    0.2318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -1.2443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -1.2289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -4.4575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -1.2799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993   -0.6551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -1.2703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -4.3424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -4.3393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -1.6536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -2.3403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848    0.0736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    0.6059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -3.9439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    1.6454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    1.6928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    0.8173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9578   -4.4196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    2.2634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    1.7311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4739    1.2303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0672    1.7626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1747    2.9931    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   11.7103    4.4196    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   12.3505    3.8205    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   11.1112    3.7794    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   13.3039    2.2972    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   12.5219    1.9005    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   13.0971    2.9778    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  6  0  0  0
  1 63  1  0  0  0  0
 23  2  1  1  0  0  0
  2 66  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 30  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 31  1  1  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 32  1  6  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 33  1  6  0  0  0
  8 11  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  1  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 18  1  0  0  0  0
 13 42  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  6  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 23  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 23  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 25  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 23 59  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 26  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 26 27  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
M  ISO  7  69   2  70   2  71   2  72   2  73   2  74   2  75   2
M  END
> <PUBCHEM_COMPOUND_CID>
3247055

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
624

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAFAIAAQAAUAAEwAAIEAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,7S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(1R)-5,6,6,6-tetradeuterio-1-methyl-5-(trideuteriomethyl)hexyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,7S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6,7,7,7-tetradeuterio-6-(trideuteriomethyl)heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

> <PUBCHEM_IUPAC_NAME>
(3S,7S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6,7,7,7-tetradeuterio-6-(trideuteriomethyl)heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,7S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6,7,7,7-tetradeuterio-6-(trideuteriomethyl)heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,7S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(1R)-5,6,6,6-tetradeuterio-1-methyl-5-(trideuteriomethyl)hexyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-25,28-29H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,24-,25+,26+,27-/m1/s1/i1D3,2D3,17D

> <PUBCHEM_IUPAC_INCHIKEY>
OYXZMSRRJOYLLO-WCYTWDCFSA-N

> <PUBCHEM_XLOGP3_AA>
7.4

> <PUBCHEM_EXACT_MASS>
409.394

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O2

> <PUBCHEM_MOLECULAR_WEIGHT>
409.706

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
[2H]C([2H])([2H])C([2H])(CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C)C([2H])([2H])[2H]

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
409.394

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
7

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  1  6
14  24  6
23  2  5
3  15  5
4  30  6
5  31  5
6  32  6
7  33  6
9  19  5

$$$$
475721
  -OEChem-03091715332D

 80 83  0     1  0  0  0  0  0999 V2000
   12.7425    2.9473    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -3.8800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7211    3.1535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5363    3.9258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9488    1.9688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    2.7411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -0.8276    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.9288   -1.8276    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0628   -2.3276    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1968   -1.8276    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.8750   -0.5229    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0628   -0.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -2.3345    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.8750   -2.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -0.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -1.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -3.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    0.4276    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.9288    0.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -3.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -1.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -1.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -3.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -2.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    0.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -3.3833    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5179    1.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    1.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    1.7906    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.1212    1.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0997    1.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8106    0.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -2.6729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -2.7470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -1.4026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7148   -0.3910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    0.1473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    0.1473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -2.6993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -2.4416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847   -0.2450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -0.9353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -1.7424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.9129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -3.9496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -3.2536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4498    1.2356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    0.1724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.7924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    0.1724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -1.3038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -1.2884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -4.5169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -1.3393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993   -0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -1.3297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -4.4018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -4.3987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -2.3997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848    0.0142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    0.5465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -4.0033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    1.5860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    1.6334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    0.7578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    2.2040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    1.6717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2851    1.9658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5145    0.9184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3500    3.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2212    0.2884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6179   -0.4936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3999   -0.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2276    0.6458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7064    1.3803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9719    1.8592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9137    3.7428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
 27  2  1  1  0  0  0
  2 71  1  0  0  0  0
  3 80  1  0  0  0  0
  6 30  1  0  0  0  0
  6 73  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 35  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 36  1  0  0  0  0
 11 16  1  0  0  0  0
 11 18  1  0  0  0  0
 11 37  1  0  0  0  0
 12 15  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 22  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 26  1  0  0  0  0
 18 28  1  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 22  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 24 27  1  0  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
 25 27  1  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 26 29  1  0  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 27 64  1  0  0  0  0
 28 65  1  0  0  0  0
 28 66  1  0  0  0  0
 28 67  1  0  0  0  0
 29 30  1  0  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
 30 31  1  0  0  0  0
 30 70  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 72  1  0  0  0  0
 32 77  1  0  0  0  0
 32 78  1  0  0  0  0
 32 79  1  0  0  0  0
 33 74  1  0  0  0  0
 33 75  1  0  0  0  0
 33 76  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
475721

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
849

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6OABAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAHgAQSAAADzzhgAYCAABAAoCAAiBCADAAAAAgAAAACIAAAAgAEAIAgQAAQAAE0AAIAAOQwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[4-[(3S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-isopropyl-pentyl]sulfamic acid

> <PUBCHEM_IUPAC_CAS_NAME>
[6-[(3S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]sulfamic acid

> <PUBCHEM_IUPAC_NAME>
[6-[(3S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]sulfamic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[6-[(3S)-10,13-dimethyl-3-oxidanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-heptan-3-yl]sulfamic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[4-[(3S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-isopropyl-pentyl]sulfamic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H47NO4S/c1-17(2)25(28-33(30,31)32)11-6-18(3)22-9-10-23-21-8-7-19-16-20(29)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-25,28-29H,6,8-16H2,1-5H3,(H,30,31,32)/t18?,20-,21?,22?,23?,24?,25?,26?,27?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KRKYQILSQZKLBV-CWFYKJCMSA-N

> <PUBCHEM_XLOGP3_AA>
6.3

> <PUBCHEM_EXACT_MASS>
481.323

> <PUBCHEM_MOLECULAR_FORMULA>
C27H47NO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
481.736

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)NS(=O)(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CC[C@@H](C4)O)C)C)NS(=O)(=O)O

> <PUBCHEM_CACTVS_TPSA>
95

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
481.323

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
8

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  36  3
11  37  3
13  23  3
18  48  3
27  2  5
30  70  3
7  19  3
8  34  3
9  35  3

$$$$
165511
  -OEChem-03091715332D

 74 77  0     1  0  0  0  0  0999 V2000
    2.5357   -3.9299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0532    3.8479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4104    2.1531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -0.8776    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -1.8776    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -2.3776    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -1.8776    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750   -0.5728    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -2.3844    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -2.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -0.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -1.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -3.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    0.3777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    0.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -3.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -1.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -1.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -3.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -2.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    0.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -3.4332    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5179    1.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    1.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    1.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    2.6912    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.0962    3.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7425    2.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -2.7228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -2.7969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -1.4526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7148   -0.4410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    0.0974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    0.0974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -2.7492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7780    0.4965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4543    2.1541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    1.6218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4739    1.1210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0672    1.6533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0281    3.4991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5577    3.8495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 13 41  1  0  0  0  0
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 14 19  1  0  0  0  0
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 15 23  1  0  0  0  0
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 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 49  1  0  0  0  0
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 22 24  1  0  0  0  0
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 22 58  1  0  0  0  0
 23 26  1  0  0  0  0
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 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
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 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
 27 28  1  0  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
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 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
165511

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
684

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICCAAAAgCIAiDSCAAAAAAgAAAACAEAAAgAEBIAAQAAQAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-heptanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid

> <PUBCHEM_IUPAC_NAME>
(6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxidanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-heptanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-enanthic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H44O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h8,17-18,20-24,28H,5-7,9-16H2,1-4H3,(H,29,30)/t17-,18?,20+,21+,22-,23+,24+,26+,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WVXOMPRLWLXFAP-AMQKJUDNSA-N

> <PUBCHEM_XLOGP3_AA>
7.1

> <PUBCHEM_EXACT_MASS>
416.329

> <PUBCHEM_MOLECULAR_FORMULA>
C27H44O3

> <PUBCHEM_MOLECULAR_WEIGHT>
416.646

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCCC(C)C(=O)O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C

> <PUBCHEM_CACTVS_TPSA>
57.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
416.329

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
24  1  5
10  20  5
15  25  6
28  70  3
4  16  5
5  31  6
6  32  5
7  33  6
8  34  6

$$$$
102515081
  -OEChem-03091715332D

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 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 22 56  1  0  0  0  0
 23 25  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 25 26  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 26 27  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 67  1  0  0  0  0
 28 68  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 29 73  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
102515081

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
682

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAEgAAAYAAAAAwYIAABAAAAGCAAAAAGgAACAAAD1SggAICAAAABgCAAiBCAAAAAAAgAAAACAAAAAgAFAIAIQACUAAEwAAIIAOAwPAPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-26(21,5)14-12-23-25(4)13-11-20(28)15-19(25)16-24-27(22,23)29-24/h16-18,20-24,28H,6-15H2,1-5H3/t18-,20+,21-,22-,23-,24-,25+,26-,27+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YYRXEPHIVZZZRW-BSXOSYDZSA-N

> <PUBCHEM_XLOGP3_AA>
7

> <PUBCHEM_EXACT_MASS>
400.334

> <PUBCHEM_MOLECULAR_FORMULA>
C27H44O2

> <PUBCHEM_MOLECULAR_WEIGHT>
400.647

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C24C(O4)C=C5C3(CCC(C5)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@]24[C@H](O4)C=C5[C@@]3(CC[C@@H](C5)O)C)C

> <PUBCHEM_CACTVS_TPSA>
32.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
400.334

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
3  1  6
18  24  6
22  2  5
4  30  6
5  16  5
6  31  6
7  32  5
8  19  5
9  33  6

$$$$
102511097
  -OEChem-03091715332D

105109  0     1  0  0  0  0  0999 V2000
   11.5320   -2.9377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6718   -1.4344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1961   -4.4210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9251    0.1146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9251   -0.8854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0590   -1.3854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1930   -0.8854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.8713    0.4194    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0590    0.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2830   -1.3922    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.8713   -1.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1930    0.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4549   -0.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0751   -2.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1820    1.3699    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9251    1.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2750   -2.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3562   -0.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1771   -2.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2907   -0.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3396   -2.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4083   -1.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1605    1.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3999   -2.4410    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.5141    2.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4711    2.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4496    2.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7603    3.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6679   -2.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7388    3.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0924    4.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000   -2.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9359   -2.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7961   -3.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0679   -2.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -4.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0641   -3.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3320   -3.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -3.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -3.9043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0150   -1.7306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7984   -1.8047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9291   -0.4604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7110    0.5512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4576    1.0896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6605    1.0896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6203   -1.7570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4087   -1.4993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9810    0.6972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5824    0.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9158   -0.8001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9158    0.0294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2931   -3.0073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6843   -2.3114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3746    1.9592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5451    1.1146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9251    1.7346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3051    1.1146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7644   -0.3615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9663   -0.3461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1795   -3.5746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9107   -0.3970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2955    0.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6707   -0.3875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9423   -3.4595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7405   -3.4564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2038   -0.7708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7966   -1.4574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1810    0.9564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7743    1.4888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3987   -3.0610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9756    2.5282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1000    2.5757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0526    1.7001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4506    3.1463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8573    2.6140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4702    2.1132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0634    2.6455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9529    4.2727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5539    4.8417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6784    4.8891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6310    4.0136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8667    3.2829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3455    4.0174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6109    4.4963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9382   -1.8077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3318   -4.2431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5322   -2.6123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9258   -5.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7324   -3.4442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9353   -3.4412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0637   -4.8877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8608   -4.8908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0003   -3.4376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2033   -3.4345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3317   -4.8810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1287   -4.8841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2683   -3.4309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4712   -3.4278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -3.8628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -4.7089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -4.9391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 24  1  1  1  0  0  0
  1 29  1  0  0  0  0
  2 29  2  0  0  0  0
  3 37  1  0  0  0  0
  3 38  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  1  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 44  1  6  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 45  1  1  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 46  1  6  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 47  1  6  0  0  0
  9 12  1  0  0  0  0
  9 48  1  0  0  0  0
  9 49  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 20  1  1  0  0  0
 11 13  1  0  0  0  0
 11 50  1  0  0  0  0
 11 51  1  0  0  0  0
 12 52  1  0  0  0  0
 12 53  1  0  0  0  0
 13 54  1  0  0  0  0
 13 55  1  0  0  0  0
 14 19  1  0  0  0  0
 14 56  1  0  0  0  0
 14 57  1  0  0  0  0
 15 23  1  0  0  0  0
 15 25  1  6  0  0  0
 15 58  1  0  0  0  0
 16 59  1  0  0  0  0
 16 60  1  0  0  0  0
 16 61  1  0  0  0  0
 17 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 62  1  0  0  0  0
 18 63  1  0  0  0  0
 19 64  1  0  0  0  0
 20 65  1  0  0  0  0
 20 66  1  0  0  0  0
 20 67  1  0  0  0  0
 21 24  1  0  0  0  0
 21 68  1  0  0  0  0
 21 69  1  0  0  0  0
 22 24  1  0  0  0  0
 22 70  1  0  0  0  0
 22 71  1  0  0  0  0
 23 26  1  0  0  0  0
 23 72  1  0  0  0  0
 23 73  1  0  0  0  0
 24 74  1  0  0  0  0
 25 75  1  0  0  0  0
 25 76  1  0  0  0  0
 25 77  1  0  0  0  0
 26 27  1  0  0  0  0
 26 78  1  0  0  0  0
 26 79  1  0  0  0  0
 27 28  1  0  0  0  0
 27 80  1  0  0  0  0
 27 81  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 82  1  0  0  0  0
 29 32  1  0  0  0  0
 30 86  1  0  0  0  0
 30 87  1  0  0  0  0
 30 88  1  0  0  0  0
 31 83  1  0  0  0  0
 31 84  1  0  0  0  0
 31 85  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 89  1  0  0  0  0
 34 36  2  0  0  0  0
 34 90  1  0  0  0  0
 35 37  2  0  0  0  0
 35 91  1  0  0  0  0
 36 37  1  0  0  0  0
 36 92  1  0  0  0  0
 38 39  1  0  0  0  0
 38 93  1  0  0  0  0
 38 94  1  0  0  0  0
 39 40  1  0  0  0  0
 39 95  1  0  0  0  0
 39 96  1  0  0  0  0
 40 41  1  0  0  0  0
 40 97  1  0  0  0  0
 40 98  1  0  0  0  0
 41 42  1  0  0  0  0
 41 99  1  0  0  0  0
 41100  1  0  0  0  0
 42 43  1  0  0  0  0
 42101  1  0  0  0  0
 42102  1  0  0  0  0
 43103  1  0  0  0  0
 43104  1  0  0  0  0
 43105  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
102511097

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
930

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMEAAAAAAGCBAAAAGgAAAAAADxSgmAIyDoAABACIAiDSCAACCAAkIAAIiAEGCMgMJjKENRqCOSCkwBEIqYeI7PzPoAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-hexoxybenzoate

> <PUBCHEM_IUPAC_CAS_NAME>
4-hexoxybenzoic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-hexoxybenzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-hexoxybenzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-hexoxybenzoic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C40H62O3/c1-7-8-9-10-26-42-32-17-14-30(15-18-32)38(41)43-33-22-24-39(5)31(27-33)16-19-34-36-21-20-35(29(4)13-11-12-28(2)3)40(36,6)25-23-37(34)39/h14-18,28-29,33-37H,7-13,19-27H2,1-6H3/t29-,33+,34+,35-,36+,37+,39+,40-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XSPJEWPBLBOFGK-BJLGNOSISA-N

> <PUBCHEM_XLOGP3_AA>
13.1

> <PUBCHEM_EXACT_MASS>
590.47

> <PUBCHEM_MOLECULAR_FORMULA>
C40H62O3

> <PUBCHEM_MOLECULAR_WEIGHT>
590.933

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCOC1=CC=C(C=C1)C(=O)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5C(C)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCOC1=CC=C(C=C1)C(=O)O[C@H]2CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@H]4CC=C3C2)CC[C@@H]5[C@H](C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
35.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
590.47

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
43

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
24  1  5
10  20  5
15  25  6
32  33  8
32  34  8
33  35  8
34  36  8
35  37  8
36  37  8
4  16  5
5  44  6
6  45  5
7  46  6
8  47  6

$$$$
102398110
  -OEChem-03091715332D

 94 98  0     1  0  0  0  0  0999 V2000
    6.3359   -2.9377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4756   -1.4344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.4277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7290    0.1146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7290   -0.8854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8629   -1.3854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9969   -0.8854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6752    0.4194    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8629    0.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0869   -1.3922    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6752   -1.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9969    0.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2588   -0.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8790   -2.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9858    1.3699    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7290    1.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0789   -2.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1601   -0.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9810   -2.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0946   -0.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1435   -2.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2122   -1.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9643    1.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2038   -2.4410    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3180    2.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2750    2.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2535    2.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5642    3.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4718   -2.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5427    3.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8963    4.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6038   -2.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7398   -2.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -2.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7436   -1.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0077   -2.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8795   -0.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -3.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0116   -1.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8189   -1.7306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6023   -1.8047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7330   -0.4604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5149    0.5512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2615    1.0896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4644    1.0896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4241   -1.7570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2126   -1.4993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7849    0.6972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3863    0.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7197   -0.8001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7197    0.0294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0970   -3.0073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4881   -2.3114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1785    1.9592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3490    1.1146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7290    1.7346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1090    1.1146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5683   -0.3615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7702   -0.3461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9834   -3.5746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7146   -0.3970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0994    0.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4746   -0.3875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7462   -3.4595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5444   -3.4564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0076   -0.7708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6005   -1.4574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9849    0.9564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5782    1.4888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6687   -2.1279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7795    2.5282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9039    2.5757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8565    1.7001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2544    3.1463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6612    2.6140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2741    2.1132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8673    2.6455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9782    3.2219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6705    3.2829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3578    4.8417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4823    4.8891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4349    4.0136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1494    4.0174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4148    4.4963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2035   -3.4044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0005   -3.4075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2817   -1.1198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4696   -2.7289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8819   -0.3044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4758   -1.1090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -3.8829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -4.7289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -4.9591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 24  1  1  1  0  0  0
  1 29  1  0  0  0  0
  2 29  2  0  0  0  0
  3 38  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  1  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 41  1  6  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 42  1  1  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 43  1  6  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 44  1  6  0  0  0
  9 12  1  0  0  0  0
  9 45  1  0  0  0  0
  9 46  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 20  1  1  0  0  0
 11 13  1  0  0  0  0
 11 47  1  0  0  0  0
 11 48  1  0  0  0  0
 12 49  1  0  0  0  0
 12 50  1  0  0  0  0
 13 51  1  0  0  0  0
 13 52  1  0  0  0  0
 14 19  1  0  0  0  0
 14 53  1  0  0  0  0
 14 54  1  0  0  0  0
 15 23  1  0  0  0  0
 15 25  1  6  0  0  0
 15 55  1  0  0  0  0
 16 56  1  0  0  0  0
 16 57  1  0  0  0  0
 16 58  1  0  0  0  0
 17 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 59  1  0  0  0  0
 18 60  1  0  0  0  0
 19 61  1  0  0  0  0
 20 62  1  0  0  0  0
 20 63  1  0  0  0  0
 20 64  1  0  0  0  0
 21 24  1  0  0  0  0
 21 65  1  0  0  0  0
 21 66  1  0  0  0  0
 22 24  1  0  0  0  0
 22 67  1  0  0  0  0
 22 68  1  0  0  0  0
 23 26  1  0  0  0  0
 23 69  1  0  0  0  0
 23 70  1  0  0  0  0
 24 71  1  0  0  0  0
 25 72  1  0  0  0  0
 25 73  1  0  0  0  0
 25 74  1  0  0  0  0
 26 27  1  0  0  0  0
 26 75  1  0  0  0  0
 26 76  1  0  0  0  0
 27 28  1  0  0  0  0
 27 77  1  0  0  0  0
 27 78  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 79  1  0  0  0  0
 29 32  1  0  0  0  0
 30 80  1  0  0  0  0
 30 84  1  0  0  0  0
 30 85  1  0  0  0  0
 31 81  1  0  0  0  0
 31 82  1  0  0  0  0
 31 83  1  0  0  0  0
 32 33  1  0  0  0  0
 32 86  1  0  0  0  0
 32 87  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 34 36  2  0  0  0  0
 34 38  1  0  0  0  0
 35 37  1  0  0  0  0
 35 88  1  0  0  0  0
 36 39  1  0  0  0  0
 36 89  1  0  0  0  0
 37 39  2  0  0  0  0
 37 90  1  0  0  0  0
 38 40  1  0  0  0  0
 39 91  1  0  0  0  0
 40 92  1  0  0  0  0
 40 93  1  0  0  0  0
 40 94  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
102398110

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
949

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMEAAAAAAGCBAAAAGgAAAAAADxSgmAIyCIAABACIAqDSCAACAAAkAAAIiAEAAMgIIDKAFRCCIQAkwAEIiYeIzvCvgAAAAAAQAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(2-acetylphenyl)acetate

> <PUBCHEM_IUPAC_CAS_NAME>
2-(2-acetylphenyl)acetic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(2-acetylphenyl)acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(2-ethanoylphenyl)ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(2-acetylphenyl)acetic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C37H54O3/c1-24(2)10-9-11-25(3)32-16-17-33-31-15-14-28-23-29(18-20-36(28,5)34(31)19-21-37(32,33)6)40-35(39)22-27-12-7-8-13-30(27)26(4)38/h7-8,12-14,24-25,29,31-34H,9-11,15-23H2,1-6H3/t25-,29+,31+,32-,33+,34+,36+,37-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BJTLSHNYLOJCIE-NCUDCJKTSA-N

> <PUBCHEM_XLOGP3_AA>
10.4

> <PUBCHEM_EXACT_MASS>
546.407

> <PUBCHEM_MOLECULAR_FORMULA>
C37H54O3

> <PUBCHEM_MOLECULAR_WEIGHT>
546.836

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CC5=CC=CC=C5C(=O)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)CC5=CC=CC=C5C(=O)C)C)C

> <PUBCHEM_CACTVS_TPSA>
43.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
546.407

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
11

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
24  1  5
10  20  5
15  25  6
33  34  8
33  35  8
34  36  8
35  37  8
36  39  8
37  39  8
4  16  5
5  41  6
6  42  5
7  43  6
8  44  6

$$$$
91744020
  -OEChem-03091715332D

 79 82  0     1  0  0  0  0  0999 V2000
    2.0000   -3.7420    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3713   -2.3774    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6000   -3.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7398   -1.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9931   -0.1997    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.9931   -1.1997    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.1270   -1.6997    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2610   -1.1997    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9393    0.1050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.1270    0.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3510   -1.7066    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9393   -1.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2610   -0.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5229   -0.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1431   -2.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2500    1.0555    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.9931    0.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5391    2.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8680   -3.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7980   -0.8897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5518    0.2012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4767   -1.8137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0490    0.3829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6504   -0.3074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9838   -1.1144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9838   -0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3611   -3.3216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7522   -2.6257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4426    1.6449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9787   -0.7114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7387   -0.7018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0103   -3.7739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8085   -3.7708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2717   -1.0851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8646   -1.7718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2490    0.6421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8423    1.1744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4667   -3.3754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0436    2.2139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1680    2.2613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1206    1.3858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5186    2.8319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9253    2.2996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5382    1.7988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1314    2.3312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0209    3.9583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9346    2.9686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6219    4.5274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7464    4.5748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6990    3.6992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 34  1  0  0  0  0
  2 34  1  0  0  0  0
  3 34  1  0  0  0  0
  4 26  1  0  0  0  0
  4 31  1  0  0  0  0
  5 31  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
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  7  8  1  0  0  0  0
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  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 36  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 37  1  0  0  0  0
 10 15  1  0  0  0  0
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 10 38  1  0  0  0  0
 11 14  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 21  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 25  1  0  0  0  0
 17 27  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 55  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 23 26  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 24 26  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 28  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 26 65  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 28 29  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 29 30  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 73  1  0  0  0  0
 31 34  1  0  0  0  0
 32 74  1  0  0  0  0
 32 78  1  0  0  0  0
 32 79  1  0  0  0  0
 33 75  1  0  0  0  0
 33 76  1  0  0  0  0
 33 77  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91744020

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
795

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MYAEAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGwIAAAAADxaggBICCAAABACIAiDSCAAAAAAgAAAACAAAAQhAAAIAAQACAAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-chloro-2,2-difluoro-acetate

> <PUBCHEM_IUPAC_CAS_NAME>
2-chloro-2,2-difluoroacetic acid [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-chloro-2,2-difluoroacetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-chloranyl-2,2-bis(fluoranyl)ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chloro-2,2-difluoro-acetic acid [17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H45ClF2O2/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(34-26(33)29(30,31)32)13-15-27(20,4)25(22)14-16-28(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3

> <PUBCHEM_IUPAC_INCHIKEY>
VEMOGYPNEQVAQD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
10.5

> <PUBCHEM_EXACT_MASS>
498.308

> <PUBCHEM_MOLECULAR_FORMULA>
C29H45ClF2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
499.124

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C(F)(F)Cl)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C(F)(F)Cl)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
498.308

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
8

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  15  3
12  22  3
17  27  3
26  4  3
6  18  3
7  13  3
8  16  3
9  14  3

$$$$
91744019
  -OEChem-03091715332D

 82 85  0     1  0  0  0  0  0999 V2000
    3.2392   -2.1291    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2326   -3.8650    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.9904    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3713   -2.6258    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646   -4.3616    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4679   -3.0037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6077   -1.5004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8610    0.0486    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.8610   -0.9514    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.9950   -1.4514    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.1290   -0.9514    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.8072    0.3533    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.9950    0.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2190   -1.4582    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.8072   -1.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1290    0.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3908   -0.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0110   -2.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1179    1.3039    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.8610    1.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2109   -2.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2921   -0.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1130   -3.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2267   -0.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2755   -3.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3442   -1.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0964    1.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3359   -2.5071    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.4501    2.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4071    2.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3856    2.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6962    3.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6038   -2.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6747    3.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0284    4.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359   -2.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -3.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9266   -1.5679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5343   -1.7572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6659   -0.6414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4197    0.4495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3935    1.0236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5965    1.0236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5562   -1.8230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3446   -1.5653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9169    0.6312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5184   -0.0590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8517   -0.8661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8517   -0.0367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2291   -3.0733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6202   -2.3774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 16 47  1  0  0  0  0
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 17 49  1  0  0  0  0
 18 23  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
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 35 77  1  0  0  0  0
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 35 82  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91744019

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
880

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4McAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGwAAAAAADxSggBICCAAABACIAiDSCAAAAAAgAAAACAEAAAgAAAIAAQACAAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,3,3,3-pentafluoropropanoate

> <PUBCHEM_IUPAC_CAS_NAME>
2,2,3,3,3-pentafluoropropanoic acid [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,3,3,3-pentafluoropropanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,3,3,3-pentakis(fluoranyl)propanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,2,3,3,3-pentafluoropropionic acid [17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H45F5O2/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(37-26(36)29(31,32)30(33,34)35)13-15-27(20,4)25(22)14-16-28(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3

> <PUBCHEM_IUPAC_INCHIKEY>
BBOBVTCCIPFEPH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
10.9

> <PUBCHEM_EXACT_MASS>
532.334

> <PUBCHEM_MOLECULAR_FORMULA>
C30H45F5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
532.68

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C(C(F)(F)F)(F)F)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C(C(F)(F)F)(F)F)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
532.334

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
8

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  18  3
11  16  3
12  17  3
14  24  3
19  29  3
28  6  3
8  20  3
9  15  3

$$$$
71751395
  -OEChem-03091715332D

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 25 64  1  0  0  0  0
 26 27  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
 27 28  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 69  1  0  0  0  0
 29 32  1  0  0  0  0
 30 70  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
 31 73  1  0  0  0  0
 31 74  1  0  0  0  0
 31 75  1  0  0  0  0
 32 76  1  0  0  0  0
 32 77  1  0  0  0  0
 32 78  1  0  0  0  0
M  ISO  7  69   2  70   2  71   2  72   2  73   2  74   2  75   2
M  END
> <PUBCHEM_COMPOUND_CID>
71751395

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
766

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAqDSCAAAAAAgAAAACAEAAEgAABIAAQACAAAEwAAIAQOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3R,8S,9S,10R,13R,14S)-10,13-dimethyl-7-oxo-17-[(1R)-5,6,6,6-tetradeuterio-1-methyl-5-(trideuteriomethyl)hexyl]-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(3R,8S,9S,10R,13R,14S)-10,13-dimethyl-7-oxo-17-[(2R)-6,7,7,7-tetradeuterio-6-(trideuteriomethyl)heptan-2-yl]-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3R,8S,9S,10R,13R,14S)-10,13-dimethyl-7-oxo-17-[(2R)-6,7,7,7-tetradeuterio-6-(trideuteriomethyl)heptan-2-yl]-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3R,8S,9S,10R,13R,14S)-10,13-dimethyl-7-oxidanylidene-17-[(2R)-6,7,7,7-tetradeuterio-6-(trideuteriomethyl)heptan-2-yl]-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(3R,8S,9S,10R,13R,14S)-7-keto-10,13-dimethyl-17-[(1R)-5,6,6,6-tetradeuterio-1-methyl-5-(trideuteriomethyl)hexyl]-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H46O3/c1-18(2)8-7-9-19(3)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(32-20(4)30)16-21(28)17-26(27)31/h17-19,22-25,27H,7-16H2,1-6H3/t19-,22-,23?,24+,25+,27+,28+,29-/m1/s1/i1D3,2D3,18D

> <PUBCHEM_IUPAC_INCHIKEY>
PMBSWZWCNKVWLV-OBVLOXCVSA-N

> <PUBCHEM_XLOGP3_AA>
8.1

> <PUBCHEM_EXACT_MASS>
449.389

> <PUBCHEM_MOLECULAR_FORMULA>
C29H46O3

> <PUBCHEM_MOLECULAR_WEIGHT>
449.727

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2C(=O)C=C4C3(CCC(C4)OC(=O)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
[2H]C([2H])([2H])C([2H])(CCC[C@@H](C)C1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C=C4[C@@]3(CC[C@H](C4)OC(=O)C)C)C)C([2H])([2H])[2H]

> <PUBCHEM_CACTVS_TPSA>
43.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
449.389

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
7

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  19  5
14  25  6
24  2  6
4  15  5
5  33  6
6  34  5
7  13  3
8  36  6

$$$$
54598681
  -OEChem-03091715332D

 79 81  0     1  0  0  0  0  0999 V2000
    1.4022    1.1403    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2855   10.4986    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.2663    0.6369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5381    1.6436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8989    0.2762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9056    2.0044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6594    3.6893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6594    2.6893    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.7934    2.1893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9273    2.6893    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.6056    3.9940    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.7934    4.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0173    2.1824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6056    2.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9273    3.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1892    3.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8094    1.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9163    4.9445    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6594    4.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0093    1.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0905    2.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9114    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0250    3.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0739    0.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1426    2.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8948    5.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1343    1.1336    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2484    5.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2054    6.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1840    6.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4946    7.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4731    7.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8268    8.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7493    1.8440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5328    1.7699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6635    3.1143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4453    4.1259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1919    4.6642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3948    4.6642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3546    1.8176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1430    2.0753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7153    4.2719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3168    3.5816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6501    2.7745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6501    3.6040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0275    0.5674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4186    1.2632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3096    4.8166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2794    4.6893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6594    5.3093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0394    4.6893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4987    3.2132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7006    3.2285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9138    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6450    3.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0298    3.8024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4051    3.1872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6766    0.1151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4748    0.1182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9381    2.8038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5310    2.1172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9154    4.5311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5086    5.0634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5991    1.4467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7099    6.1029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8344    6.1503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7870    5.2748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1849    6.7209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5916    6.1886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2045    5.6878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7978    6.2201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6872    7.8473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2882    8.4164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4127    8.4638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3653    7.5882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6010    6.8575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0798    7.5921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3453    8.0709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
 27  3  1  1  0  0  0
  4 79  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  1  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 35  1  1  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 36  1  0  0  0  0
 11 16  1  0  0  0  0
 11 18  1  0  0  0  0
 11 37  1  0  0  0  0
 12 15  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 23  1  1  0  0  0
 14 16  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 22  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 26  1  0  0  0  0
 18 28  1  6  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 22  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 24 27  1  0  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
 25 27  1  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 26 29  1  0  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 27 64  1  0  0  0  0
 28 65  1  0  0  0  0
 28 66  1  0  0  0  0
 28 67  1  0  0  0  0
 29 30  1  0  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
 30 31  1  0  0  0  0
 30 70  1  0  0  0  0
 30 71  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 72  1  0  0  0  0
 32 76  1  0  0  0  0
 32 77  1  0  0  0  0
 32 78  1  0  0  0  0
 33 73  1  0  0  0  0
 33 74  1  0  0  0  0
 33 75  1  0  0  0  0
M  CHG  1   2   1
M  END
> <PUBCHEM_COMPOUND_CID>
54598681

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
812

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OCBAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAICAAiBCADAAAAAgAAAACAAAAAgAAAIAAQAAAAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;[(3S,8S,10R,13R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;sulfuric acid [(3S,8S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
sodium;[(3S,8S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;[(3S,8S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;sulfuric acid [(3S,8S,10R,13R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O4S.Na/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-32(28,29)30)13-15-26(20,4)25(22)14-16-27(23,24)5;/h9,18-19,21-25H,6-8,10-17H2,1-5H3,(H,28,29,30);/q;+1/t19-,21+,22+,23?,24?,25?,26+,27-;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
LMPVQXVJTZWENW-VRVJCYPISA-N

> <PUBCHEM_EXACT_MASS>
489.301

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46NaO4S+

> <PUBCHEM_MOLECULAR_WEIGHT>
489.711

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OS(=O)(=O)O)C)C.[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)C1CCC2[C@@]1(CCC3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C)C.[Na+]

> <PUBCHEM_CACTVS_TPSA>
72

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
489.301

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  36  3
11  37  3
13  23  5
18  28  6
27  3  5
7  19  5
8  34  3
9  35  5

$$$$
16219173
  -OEChem-03091715332D

 74 77  0     1  0  0  0  0  0999 V2000
    2.5357   -3.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -0.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -1.6074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0628   -2.1074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1968   -1.6074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.8750   -0.3027    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0628   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -2.1143    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.8750   -1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7443   -4.1785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -1.4929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1848    0.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    0.7667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4020   -4.0131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    1.8062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    1.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    0.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    2.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    1.8919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4739    1.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0672    1.9234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6147    3.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 65  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  1  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 30  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 31  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 32  1  0  0  0  0
  7 10  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 17  1  0  0  0  0
 12 41  1  0  0  0  0
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 13 21  1  0  0  0  0
 13 23  1  0  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 22  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 22  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 24  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 25  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 25 26  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 68  1  0  0  0  0
 27 72  1  0  0  0  0
 27 73  1  0  0  0  0
 27 74  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16219173

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
591

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(13R)-17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
(13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(13R)-17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19?,21?,22?,23?,24?,25?,26?,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HVYWMOMLDIMFJA-AHBBBBKLSA-N

> <PUBCHEM_XLOGP3>
8.7

> <PUBCHEM_EXACT_MASS>
386.355

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O

> <PUBCHEM_MOLECULAR_WEIGHT>
386.664

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCCC(C)C1CCC2[C@@]1(CCC3C2CC=C4C3(CCC(C4)O)C)C

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
386.355

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
7

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  43  3
2  14  5
22  59  3
3  29  3
4  30  3
5  31  3
6  32  3
8  18  3

$$$$
16131492
  -OEChem-03091715332D

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365572  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16131492

> <PUBCHEM_COMPOUND_CANONICALIZED>
0

> <PUBCHEM_CACTVS_COMPLEXITY>
16500

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
132

> <PUBCHEM_CACTVS_HBOND_DONOR>
48

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
100

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB//gOAAAAAAAAAAAAAAAAAAWLFixYgQIECAAAAAEAB/gAAHgAQCCAADBzhlgYHsBfMFxCoQwd3dICAgC0XEKABUAGoVECBWApAySAeQIgPByLDAOCwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C170H211N70O108P17/c1-57-23-224(166(259)219-137(57)242)96-6-62(241)79(316-96)28-300-350(267,268)338-68-12-102(230-46-184-114-126(230)196-155(172)208-143(114)248)322-85(68)34-309-359(285,286)346-76-20-110(238-54-192-122-134(238)204-163(180)216-151(122)256)330-93(76)42-313-361(289,290)343-73-17-107(235-51-189-119-131(235)201-160(177)213-148(119)253)324-87(73)36-306-352(271,272)335-65-9-99(227-26-60(4)140(245)222-169(227)262)319-83(65)32-303-357(281,282)340-70-14-104(232-48-186-116-128(232)198-157(174)210-145(116)250)328-91(70)40-311-364(295,296)348-78-22-112(240-56-194-124-136(240)206-165(182)218-153(124)258)332-95(78)44-315-363(293,294)345-75-19-109(237-53-191-121-133(237)203-162(179)215-150(121)255)326-89(75)38-308-354(275,276)336-66-10-100(228-27-61(5)141(246)223-170(228)263)320-84(66)33-304-358(283,284)341-71-15-105(233-49-187-117-129(233)199-158(175)211-146(117)251)329-92(71)41-312-365(297,298)347-77-21-111(239-55-193-123-135(239)205-164(181)217-152(123)257)331-94(77)43-314-362(291,292)344-74-18-108(236-52-190-120-132(236)202-161(178)214-149(120)254)325-88(74)37-307-353(273,274)334-64-8-98(226-25-59(3)139(244)221-168(226)261)318-82(64)31-302-356(279,280)339-69-13-103(231-47-185-115-127(231)197-156(173)209-144(115)249)327-90(69)39-310-360(287,288)342-72-16-106(234-50-188-118-130(234)200-159(176)212-147(118)252)323-86(72)35-305-351(269,270)333-63-7-97(225-24-58(2)138(243)220-167(225)260)317-81(63)30-301-355(277,278)337-67-11-101(321-80(67)29-299-349(264,265)266)229-45-183-113-125(229)195-154(171)207-142(113)247/h23-27,45-56,62-112,241H,6-22,28-44H2,1-5H3,(H,267,268)(H,269,270)(H,271,272)(H,273,274)(H,275,276)(H,277,278)(H,279,280)(H,281,282)(H,283,284)(H,285,286)(H,287,288)(H,289,290)(H,291,292)(H,293,294)(H,295,296)(H,297,298)(H,219,242,259)(H,220,243,260)(H,221,244,261)(H,222,245,262)(H,223,246,263)(H2,264,265,266)(H3,171,195,207,247)(H3,172,196,208,248)(H3,173,197,209,249)(H3,174,198,210,250)(H3,175,199,211,251)(H3,176,200,212,252)(H3,177,201,213,253)(H3,178,202,214,254)(H3,179,203,215,255)(H3,180,204,216,256)(H3,181,205,217,257)(H3,182,206,218,258)

> <PUBCHEM_IUPAC_INCHIKEY>
HRQZOMIEGXHOGU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-37.9

> <PUBCHEM_EXACT_MASS>
5487.874

> <PUBCHEM_MOLECULAR_FORMULA>
C170H211N70O108P17

> <PUBCHEM_MOLECULAR_WEIGHT>
5489.494

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OC3CC(OC3COP(=O)(O)OC4CC(OC4COP(=O)(O)OC5CC(OC5COP(=O)(O)OC6CC(OC6COP(=O)(O)OC7CC(OC7COP(=O)(O)OC8CC(OC8COP(=O)(O)OC9CC(OC9COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)O)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OC3CC(OC3COP(=O)(O)OC4CC(OC4COP(=O)(O)OC5CC(OC5COP(=O)(O)OC6CC(OC6COP(=O)(O)OC7CC(OC7COP(=O)(O)OC8CC(OC8COP(=O)(O)OC9CC(OC9COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)O)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)O

> <PUBCHEM_CACTVS_TPSA>
2410

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
5486.871

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
365

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
51

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1001

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
314  101  3
214  126  3
126  275  8
126  285  8
215  127  3
127  276  8
127  286  8
225  128  3
128  277  8
128  287  8
226  129  3
129  278  8
129  288  8
227  130  3
130  279  8
130  289  8
228  131  3
131  280  8
131  290  8
236  132  3
132  281  8
132  291  8
237  133  3
133  282  8
133  292  8
241  134  3
134  283  8
134  293  8
244  135  3
135  284  8
135  294  8
245  136  3
136  295  8
136  298  8
246  137  3
137  296  8
137  299  8
247  138  3
138  297  8
138  300  8
263  139  3
139  310  8
139  315  8
267  140  3
140  318  8
140  319  8
274  141  3
141  327  8
141  340  8
142  285  8
142  301  8
143  286  8
143  302  8
144  287  8
144  303  8
145  288  8
145  304  8
146  289  8
146  305  8
147  290  8
147  306  8
148  291  8
148  308  8
149  292  8
149  309  8
150  293  8
150  312  8
151  294  8
151  313  8
152  275  8
152  341  8
153  276  8
153  342  8
154  298  8
154  332  8
155  299  8
155  333  8
156  277  8
156  343  8
157  278  8
157  344  8
158  300  8
158  334  8
159  279  8
159  345  8
160  280  8
160  346  8
161  281  8
161  347  8
162  282  8
162  348  8
163  283  8
163  350  8
164  284  8
164  353  8
165  315  8
165  324  8
166  319  8
166  349  8
317  167  3
167  359  8
167  360  8
168  310  8
168  358  8
169  325  8
169  341  8
170  326  8
170  342  8
171  328  8
171  343  8
172  329  8
172  344  8
173  330  8
173  345  8
174  331  8
174  346  8
175  336  8
175  347  8
176  337  8
176  348  8
177  338  8
177  350  8
178  339  8
178  353  8
179  340  8
179  352  8
180  356  8
180  358  8
181  327  8
181  362  8
192  361  8
192  362  8
193  360  8
193  364  8
201  248  3
202  249  3
204  253  3
205  254  3
207  255  3
208  256  3
212  258  3
213  259  3
230  262  3
232  264  3
233  268  3
234  265  3
235  266  3
252  269  3
257  271  3
272  307  3
275  301  8
276  302  8
277  303  8
278  304  8
279  305  8
280  306  8
281  308  8
282  309  8
283  312  8
284  313  8
295  320  8
296  322  8
297  323  8
301  325  8
302  326  8
303  328  8
304  329  8
305  330  8
306  331  8
308  336  8
309  337  8
197  31  3
310  324  8
311  321  3
312  338  8
313  339  8
318  335  8
196  32  3
320  332  8
322  333  8
323  334  8
324  356  8
327  352  8
198  33  3
335  349  8
199  34  3
200  35  3
352  361  8
359  363  8
203  36  3
363  364  8
206  37  3
209  38  3
221  39  3
222  40  3
224  41  3
223  42  3
220  43  3
250  57  3
251  60  3
270  63  3

$$$$
14213727
  -OEChem-03091715332D

 81 84  0     1  0  0  0  0  0999 V2000
    2.5357   -3.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -0.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -1.6074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -2.1074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -1.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750   -0.3027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -2.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    0.6478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -3.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -3.1631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5179    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    2.0108    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.7640    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1212    1.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7425    3.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0962    3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0997    1.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8106    0.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -2.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -2.5267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -1.1824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7148   -0.1708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -2.4791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -2.2214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847   -0.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -0.7151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -1.5222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.6927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -3.7293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -3.0334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783    1.2371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.0126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -1.0835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -1.0682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -4.2967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -1.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993   -0.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -1.1095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -4.1816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -4.1785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -1.4929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -2.1795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848    0.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    0.7667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -3.7831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    1.8062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    1.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    0.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    2.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    1.8919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0393    2.4722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1781    2.4998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5577    4.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6821    4.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6347    3.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8704    2.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3492    3.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6147    3.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2276    0.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7064    1.6006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9719    2.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2039    0.1881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2246   -0.1455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 22  1  1  1  0  0  0
  1 69  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  1  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 32  1  6  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 33  1  1  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 34  1  6  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 35  1  6  0  0  0
  7 10  1  0  0  0  0
  7 36  1  0  0  0  0
  7 37  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  1  0  0  0
  9 11  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 17  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 13 21  1  0  0  0  0
 13 23  1  6  0  0  0
 13 46  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 14 49  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 19 22  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 22  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 21 24  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 22 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 24 25  1  0  0  0  0
 24 66  1  0  0  0  0
 24 67  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 68  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 70  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  2  0  0  0  0
 28 74  1  0  0  0  0
 28 75  1  0  0  0  0
 28 76  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 30 77  1  0  0  0  0
 30 78  1  0  0  0  0
 30 79  1  0  0  0  0
 31 80  1  0  0  0  0
 31 81  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14213727

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
703

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-4-isopropyl-1,5-dimethyl-hex-5-enyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-propan-2-ylhept-6-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-propan-2-ylhept-6-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-propan-2-yl-hept-6-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-4-isopropyl-1,5-dimethyl-hex-5-enyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H50O/c1-19(2)24(20(3)4)10-8-21(5)26-12-13-27-25-11-9-22-18-23(31)14-16-29(22,6)28(25)15-17-30(26,27)7/h9,20-21,23-28,31H,1,8,10-18H2,2-7H3/t21-,23+,24?,25+,26-,27+,28+,29+,30-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DGSFHNTYGAUZML-QZHPSQRPSA-N

> <PUBCHEM_XLOGP3_AA>
9.5

> <PUBCHEM_EXACT_MASS>
426.386

> <PUBCHEM_MOLECULAR_FORMULA>
C30H50O

> <PUBCHEM_MOLECULAR_WEIGHT>
426.729

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(=C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCC(C(C)C)C(=C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
426.386

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
22  1  5
13  23  6
2  14  5
25  24  3
3  32  6
4  33  5
5  34  6
6  35  6
8  18  5

$$$$
14161199
  -OEChem-03091715332D

 87 90  0     1  0  0  0  0  0999 V2000
    5.4641   -3.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6038   -2.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -3.1498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572   -0.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8572   -1.6074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9911   -2.1074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1251   -1.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8034   -0.3027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9911   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2151   -2.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8034   -1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3870   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0072   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1140    0.6478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8572    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2071   -3.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2883   -1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1092   -3.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2228   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2717   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3404   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0925    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3320   -3.1631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4462    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4032    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3817    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6924    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -3.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6709    3.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0245    3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -2.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9471   -2.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7305   -2.5267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8612   -1.1824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6431   -0.1708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3897    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5926    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5523   -2.4791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3408   -2.2214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9131   -0.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5145   -0.7151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8479   -1.5222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8479   -0.6927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2252   -3.7293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6163   -3.0334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3067    1.2371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4772    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572    1.0126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2372    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6965   -1.0835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8984   -1.0682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1116   -4.2967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8428   -1.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2276   -0.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6028   -1.1095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8744   -4.1816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6726   -4.1785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1358   -1.4929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7287   -2.1795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1131    0.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7064    0.7667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7969   -2.8500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9077    1.8062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0321    1.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9847    0.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3826    2.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7894    1.8919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4023    1.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9955    1.9234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8850    3.5506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4860    4.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6105    4.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5631    3.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7987    2.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2776    3.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5430    3.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3317   -4.1265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1287   -4.1296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4918   -2.1521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742   -1.5298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518   -2.1474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -3.1083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -3.9543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -4.1845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 24  1  1  1  0  0  0
  1 29  1  0  0  0  0
  2 29  2  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  1  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 35  1  6  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 36  1  1  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 37  1  6  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 38  1  6  0  0  0
  9 12  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 20  1  1  0  0  0
 11 13  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 19  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 23  1  0  0  0  0
 15 25  1  6  0  0  0
 15 49  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 17 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 24  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 22 24  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 23 26  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 24 65  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 26 27  1  0  0  0  0
 26 69  1  0  0  0  0
 26 70  1  0  0  0  0
 27 28  1  0  0  0  0
 27 71  1  0  0  0  0
 27 72  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 73  1  0  0  0  0
 29 32  1  0  0  0  0
 30 77  1  0  0  0  0
 30 78  1  0  0  0  0
 30 79  1  0  0  0  0
 31 74  1  0  0  0  0
 31 75  1  0  0  0  0
 31 76  1  0  0  0  0
 32 80  1  0  0  0  0
 32 81  1  0  0  0  0
 33 85  1  0  0  0  0
 33 86  1  0  0  0  0
 33 87  1  0  0  0  0
 34 82  1  0  0  0  0
 34 83  1  0  0  0  0
 34 84  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14161199

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
757

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAHgAAAAAADxThgAYCCAMABACIAiDSCAAAAAAgAAAACACIAAgCAAIAASADAAAEwAAYAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(dimethylamino)acetate

> <PUBCHEM_IUPAC_CAS_NAME>
2-(dimethylamino)acetic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(dimethylamino)acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(dimethylamino)ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(dimethylamino)acetic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C31H53NO2/c1-21(2)9-8-10-22(3)26-13-14-27-25-12-11-23-19-24(34-29(33)20-32(6)7)15-17-30(23,4)28(25)16-18-31(26,27)5/h11,21-22,24-28H,8-10,12-20H2,1-7H3/t22-,24+,25+,26-,27+,28+,30+,31-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HIUFPIIOMDWXFN-GTPODGLVSA-N

> <PUBCHEM_XLOGP3_AA>
9.2

> <PUBCHEM_EXACT_MASS>
471.408

> <PUBCHEM_MOLECULAR_FORMULA>
C31H53NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
471.77

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CN(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)CN(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
29.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
471.408

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
24  1  5
10  20  5
15  25  6
4  16  5
5  35  6
6  36  5
7  37  6
8  38  6

$$$$
10699525
  -OEChem-03091715332D

121124  0     1  0  0  0  0  0999 V2000
   14.1204   -4.1793    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.8563   -3.1860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9961   -1.6827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2494   -0.1337    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.2494   -1.1337    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.3834   -1.6337    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.5173   -1.1337    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.1956    0.1710    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.3834    0.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6073   -1.6405    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.1956   -1.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5173   -0.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7792   -0.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3994   -2.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5063    1.1216    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.2494    0.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5993   -2.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6805   -1.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5014   -3.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6150   -0.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6639   -3.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7326   -1.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4848    1.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7242   -2.6894    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.8384    1.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7954    2.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7739    2.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0846    3.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9922   -2.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1243   -3.1794    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   26.0631    3.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4168    4.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2602   -2.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3922   -3.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5281   -2.6693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6602   -3.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7961   -2.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0641   -2.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1961   -3.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3320   -2.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -2.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3393   -1.9789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1227   -2.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2535   -0.7087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0353    0.3029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7819    0.8413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9848    0.8413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9446   -2.0053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7330   -1.7476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3053    0.4489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9068   -0.2414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2401   -1.0484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2401   -0.2190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6175   -3.2556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0086   -2.5597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8996    0.9937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8694    0.8663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2494    1.4863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6294    0.8663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0887   -0.6098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2906   -0.5944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5038   -3.8230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2350   -0.6453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6198   -0.0206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9951   -0.6358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2666   -3.7078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0648   -3.7048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5281   -1.0191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1210   -1.7058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5053    0.7081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0986    1.2404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1891   -2.3763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2999    2.2799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4244    2.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3770    1.4518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6605   -2.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8635   -2.1995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7889   -3.6492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9285   -2.1959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0569   -3.6425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3994   -2.1862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5278   -3.6327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3248   -3.6358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4644   -2.1826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6674   -2.1795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7958   -3.6260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5928   -3.6291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9353   -2.1728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0637   -3.6194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8608   -3.6224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0003   -2.1692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2033   -2.1662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3317   -3.6127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1287   -3.6158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2683   -2.1626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4712   -2.1595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4619   -3.4405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -3.6707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
 24  2  1  1  0  0  0
  2 29  1  0  0  0  0
  3 29  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
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  6  7  1  0  0  0  0
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  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 50  1  6  0  0  0
  9 12  1  0  0  0  0
  9 51  1  0  0  0  0
  9 52  1  0  0  0  0
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 10 18  1  0  0  0  0
 10 20  1  1  0  0  0
 11 13  1  0  0  0  0
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 11 54  1  0  0  0  0
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 15 25  1  6  0  0  0
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 21 24  1  0  0  0  0
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 22 24  1  0  0  0  0
 22 73  1  0  0  0  0
 22 74  1  0  0  0  0
 23 26  1  0  0  0  0
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 26 27  1  0  0  0  0
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 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 33  1  0  0  0  0
 30 86  1  0  0  0  0
 31 87  1  0  0  0  0
 31 88  1  0  0  0  0
 31 89  1  0  0  0  0
 32 90  1  0  0  0  0
 32 91  1  0  0  0  0
 32 92  1  0  0  0  0
 33 34  1  0  0  0  0
 33 93  1  0  0  0  0
 33 94  1  0  0  0  0
 34 35  1  0  0  0  0
 34 95  1  0  0  0  0
 34 96  1  0  0  0  0
 35 36  1  0  0  0  0
 35 97  1  0  0  0  0
 35 98  1  0  0  0  0
 36 37  1  0  0  0  0
 36 99  1  0  0  0  0
 36100  1  0  0  0  0
 37 38  1  0  0  0  0
 37101  1  0  0  0  0
 37102  1  0  0  0  0
 38 39  1  0  0  0  0
 38103  1  0  0  0  0
 38104  1  0  0  0  0
 39 40  1  0  0  0  0
 39105  1  0  0  0  0
 39106  1  0  0  0  0
 40 41  1  0  0  0  0
 40107  1  0  0  0  0
 40108  1  0  0  0  0
 41 42  1  0  0  0  0
 41109  1  0  0  0  0
 41110  1  0  0  0  0
 42 43  1  0  0  0  0
 42111  1  0  0  0  0
 42112  1  0  0  0  0
 43 44  1  0  0  0  0
 43113  1  0  0  0  0
 43114  1  0  0  0  0
 44 45  1  0  0  0  0
 44115  1  0  0  0  0
 44116  1  0  0  0  0
 45 46  1  0  0  0  0
 45117  1  0  0  0  0
 45118  1  0  0  0  0
 46119  1  0  0  0  0
 46120  1  0  0  0  0
 46121  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10699525

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
941

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
21

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAEAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgIAAAAADxeggEICCAAABACIAiDSCAAAAAAgAAAACAEAAwhAABIBAQACAAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-chlorohexadecanoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-chlorohexadecanoic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-chlorohexadecanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-chloranylhexadecanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chloropalmitic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C43H75ClO2/c1-7-8-9-10-11-12-13-14-15-16-17-18-22-40(44)41(45)46-35-27-29-42(5)34(31-35)23-24-36-38-26-25-37(33(4)21-19-20-32(2)3)43(38,6)30-28-39(36)42/h23,32-33,35-40H,7-22,24-31H2,1-6H3/t33-,35+,36+,37-,38+,39+,40?,42+,43-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DWJXWPGYQWQNIC-PFKKVUANSA-N

> <PUBCHEM_XLOGP3_AA>
17

> <PUBCHEM_EXACT_MASS>
658.546

> <PUBCHEM_MOLECULAR_FORMULA>
C43H75ClO2

> <PUBCHEM_MOLECULAR_WEIGHT>
659.521

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCC(C(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCC(C(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C)Cl

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
658.546

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
46

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  20  5
15  25  6
24  2  5
30  86  3
4  16  5
5  47  6
6  48  5
7  49  6
8  50  6

$$$$
3247053
  -OEChem-03091715332D

 75 79  0     1  0  0  0  0  0999 V2000
    5.2020   -4.3599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -3.8836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -3.3595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2022   -2.3595    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0682   -1.8595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9343   -2.3595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0682   -3.8595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8443   -1.8526    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8523   -0.8110    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9343   -3.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0522   -0.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -3.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9502   -0.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -1.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8403   -0.5012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8274   -2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -1.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4418   -1.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -3.3803    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4022   -2.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600    0.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1583    0.4469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1384    0.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4962    1.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4564    1.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4364    1.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7544    2.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7289    3.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7025    2.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8011   -1.4288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6671   -2.7901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4934   -4.5955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244   -2.6988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1463   -3.9421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5449   -3.2518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8342   -0.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4431   -0.9334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9147   -4.3731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7129   -4.3639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3475    0.1858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5493    0.1827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7129   -1.3550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9147   -1.3458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6810   -0.3758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5720   -2.7426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3624   -2.4910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8222   -1.3595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -0.7395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5822   -1.3595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8994   -1.7624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9058   -0.9329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4058   -4.0003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1932   -1.7550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7914   -2.4447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4800    0.1842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648    0.8089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2400    0.1937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3555    1.0347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1542    0.0258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7515    0.5535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9609    1.6068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0857    1.6610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0316    0.7858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4406    2.2135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8432    1.6857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4522    1.1725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0496    1.7002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1666    2.9376    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   11.7132    4.3599    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   12.3487    3.7559    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   11.1091    3.7243    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   13.2903    2.2253    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   12.5054    1.8346    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   13.0888    2.9074    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  6  0  0  0
  1  7  1  0  0  0  0
 19  2  1  1  0  0  0
  2 64  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 17  1  1  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 30  1  6  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 31  1  1  0  0  0
  7 10  1  0  0  0  0
  7 32  1  1  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 33  1  6  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
  9 21  1  1  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 19  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 20  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 18  1  0  0  0  0
 15 22  1  0  0  0  0
 15 44  1  6  0  0  0
 16 18  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 20  1  0  0  0  0
 19 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  6  0  0  0
 22 58  1  0  0  0  0
 23 25  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 25 26  1  0  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 26 27  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
M  ISO  7  69   2  70   2  71   2  72   2  73   2  74   2  75   2
M  END
> <PUBCHEM_COMPOUND_CID>
3247053

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
630

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAEgAAAYAAAAAwYMAABIAAAGDAAAAAGgAACAAAD1SggAICAAAABgAAAAAAAAAAAAAAAAAAAAAAAAAAEAIAAAACQAAFAAAAAAHA4PwPgAAAAAAAAADAAAYQADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24-27(29-24)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24+,25-,26-,27+/m1/s1/i1D3,2D3,17D

> <PUBCHEM_IUPAC_INCHIKEY>
PRYIJAGAEJZDBO-BXAOGQKHSA-N

> <PUBCHEM_XLOGP3_AA>
8

> <PUBCHEM_EXACT_MASS>
409.394

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O2

> <PUBCHEM_MOLECULAR_WEIGHT>
409.706

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC4C5(C3(CCC(C5)O)C)O4)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
[2H]C([2H])([2H])C([2H])(CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]4[C@@]5([C@@]3(CC[C@@H](C5)O)C)O4)C)C([2H])([2H])[2H]

> <PUBCHEM_CACTVS_TPSA>
32.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
409.394

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
7

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
3  1  6
15  44  6
19  2  5
22  24  6
4  17  5
5  30  6
6  31  5
7  32  5
8  33  6
9  21  5

$$$$
440665
  -OEChem-03091715332D

 75 79  0     1  0  0  0  0  0999 V2000
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    2.5381   -3.4486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2022   -1.9244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0682   -1.4244    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9343   -1.9244    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0682   -3.4244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8443   -1.4176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8523   -0.3760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9343   -2.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0522   -0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -3.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9502    0.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -1.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8403   -0.0662    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8274   -1.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -0.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4418   -0.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -2.9452    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.8600    0.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1583    0.8819    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1384    1.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4962    1.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4564    2.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4364    2.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7544    3.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7345    3.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0923    3.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5449   -2.8168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8342    0.1975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4431   -0.4984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5720   -2.3076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3624   -2.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5822   -0.9244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8994   -1.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7914   -2.0097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1542    0.4608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7515    0.9885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4522    1.6076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0496    2.1353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9516    3.7633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8577    2.7665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3421    3.4973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6113    3.9818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5570    4.3354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    4.3895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6277    3.5144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  6  0  0  0
  1  7  1  0  0  0  0
 19  2  1  1  0  0  0
  2 64  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 17  1  1  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 30  1  6  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 31  1  1  0  0  0
  7 10  1  0  0  0  0
  7 32  1  6  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 33  1  6  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
  9 21  1  1  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 19  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 20  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 18  1  0  0  0  0
 15 22  1  0  0  0  0
 15 44  1  6  0  0  0
 16 18  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 20  1  0  0  0  0
 19 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  6  0  0  0
 22 58  1  0  0  0  0
 23 25  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 25 26  1  0  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 26 27  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
440665

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
630

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAEgAAAYAAAAAwYMAABIAAAGDAAAAAGgAACAAAD1SggAICAAAABgAAAAAAAAAAAAAAAAAAAAAAAAAAEAIAAAACQAAFAAAAAAHA4PwPgAAAAAAAAADAAAYQADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24-27(29-24)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24-,25-,26-,27+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PRYIJAGAEJZDBO-RUXQDQFYSA-N

> <PUBCHEM_XLOGP3_AA>
8

> <PUBCHEM_EXACT_MASS>
402.35

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O2

> <PUBCHEM_MOLECULAR_WEIGHT>
402.663

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC4C5(C3(CCC(C5)O)C)O4)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]4[C@@]5([C@@]3(CC[C@@H](C5)O)C)O4)C

> <PUBCHEM_CACTVS_TPSA>
32.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
402.35

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
3  1  6
15  44  6
19  2  5
22  24  6
4  17  5
5  30  6
6  31  5
7  32  6
8  33  6
9  21  5

$$$$
101662515
  -OEChem-03091715332D

 82 85  0     1  0  0  0  0  0999 V2000
    2.8680   -2.2266    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7299    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    4.5961   -3.2332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2287   -3.5940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2354   -1.8658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892   -0.1809    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9892   -1.1809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1232   -1.6809    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2572   -1.1809    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9354    0.1238    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1232    0.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3472   -1.6878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9354   -1.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2572   -0.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5190   -0.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1392   -2.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2461    1.0743    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9892    0.8191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3391   -2.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4203   -1.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2412   -3.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3549   -0.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037   -3.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4724   -1.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2246    1.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.7366    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5783    1.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5353    2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5138    2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8244    3.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8029    3.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1566    4.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0792   -2.0261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8626   -2.1002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9933   -0.7559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7751    0.2557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5217    0.7940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7247    0.7940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6844   -2.0526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4728   -1.7949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0451    0.4017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6466   -0.2886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9799   -1.0956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9799   -0.2662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3573   -3.3028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7484   -2.6069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6394    0.9465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6092    0.8191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892    1.4391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3692    0.8191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8285   -0.6570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0304   -0.6416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2436   -3.8702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9748   -0.6926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3596   -0.0678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7349   -0.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0064   -3.7550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8047   -3.7520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2679   -1.0663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608   -1.7530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2452    0.6609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8384    1.1932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9289   -2.4235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0397    2.2327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    2.2801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1168    1.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5147    2.8507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9214    2.3184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5343    1.8176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1276    2.3500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0170    3.9771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6181    4.5462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7425    4.5936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6951    3.7181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9308    2.9874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4096    3.7219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6751    4.2007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5366   -4.1321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -2.1851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -3.0312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -3.2614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 33  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
 26  3  1  1  0  0  0
  4 79  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  1  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 34  1  6  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 35  1  1  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 36  1  6  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 10 37  1  6  0  0  0
 11 14  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 22  1  1  0  0  0
 13 15  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 21  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 25  1  0  0  0  0
 17 27  1  6  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 23 26  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 24 26  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 25 28  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 26 64  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 28 29  1  0  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 29 30  1  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 72  1  0  0  0  0
 31 76  1  0  0  0  0
 31 77  1  0  0  0  0
 31 78  1  0  0  0  0
 32 73  1  0  0  0  0
 32 74  1  0  0  0  0
 32 75  1  0  0  0  0
 33 80  1  0  0  0  0
 33 81  1  0  0  0  0
 33 82  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101662515

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
781

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAJAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgQACCAADxSggAKCAAAAARCAQiBCAIAAAAAgAAAACAAAAAgAAAIAAQAAAAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-methylsulfanyl-phosphinic acid

> <PUBCHEM_IUPAC_CAS_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-(methylthio)phosphinic acid

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-methylsulfanylphosphinic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-methylsulfanyl-phosphinic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-(methylthio)phosphinic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H49O3PS/c1-19(2)8-7-9-20(3)24-12-13-25-23-11-10-21-18-22(31-32(29,30)33-6)14-16-27(21,4)26(23)15-17-28(24,25)5/h10,19-20,22-26H,7-9,11-18H2,1-6H3,(H,29,30)/t20-,22+,23+,24-,25+,26+,27+,28-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XJZMAITWFXLRLX-PXBBAZSNSA-N

> <PUBCHEM_XLOGP3_AA>
8.4

> <PUBCHEM_EXACT_MASS>
496.314

> <PUBCHEM_MOLECULAR_FORMULA>
C28H49O3PS

> <PUBCHEM_MOLECULAR_WEIGHT>
496.731

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OP(=O)(O)SC)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OP(=O)(O)SC)C)C

> <PUBCHEM_CACTVS_TPSA>
71.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
496.314

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  37  6
12  22  5
17  27  6
26  3  5
6  18  5
7  34  6
8  35  5
9  36  6

$$$$
101031708
  -OEChem-03091715332D

 85 88  0     1  0  0  0  0  0999 V2000
    2.5381   -2.8593    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8663   -3.3760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0061   -1.8727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1343   -3.3694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2594   -0.3237    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2594   -1.3237    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3934   -1.8237    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5273   -1.3237    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2056   -0.0190    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3934    0.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6173   -1.8305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2056   -1.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5273   -0.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7892   -0.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4094   -2.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5163    0.9316    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2594    0.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6093   -2.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6905   -1.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5114   -3.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6250   -0.8306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6739   -3.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7426   -1.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4948    1.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7342   -2.8794    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8484    1.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8054    2.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7839    2.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0946    3.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0022   -2.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0731    3.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4268    3.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2702   -2.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -3.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3493   -2.1689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1327   -2.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2634   -0.8987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0453    0.1129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7919    0.6513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9948    0.6513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9546   -2.1953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7430   -1.9376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3153    0.2589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9168   -0.4314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2501   -1.2384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2501   -0.4090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6274   -3.4456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0186   -2.7497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9096    0.8037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8794    0.6763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2594    1.2963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6394    0.6763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0987   -0.7998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3006   -0.7844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5138   -4.0130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2450   -0.8353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6298   -0.2106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0050   -0.8258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2766   -3.8978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0748   -3.8948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5380   -1.2091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1310   -1.8958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5153    0.5181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1086    1.0504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1991   -2.5663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3099    2.0899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4344    2.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3870    1.2618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7849    2.7080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1916    2.1756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8045    1.6749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3978    2.2072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2872    3.8344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2010    2.8446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6798    3.5791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9452    4.0579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8882    4.4034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0127    4.4508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9653    3.5753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1319   -3.9893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6705   -2.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8735   -2.3895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0019   -3.8361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7989   -3.8392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 34  1  0  0  0  0
  1 85  1  0  0  0  0
 25  2  1  1  0  0  0
  2 30  1  0  0  0  0
  3 30  2  0  0  0  0
  4 30  1  0  0  0  0
  4 33  1  0  0  0  0
  4 80  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  1  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 35  1  6  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 36  1  1  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 37  1  6  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 38  1  6  0  0  0
 10 13  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 21  1  1  0  0  0
 12 14  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 20  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 24  1  0  0  0  0
 16 26  1  6  0  0  0
 16 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 20  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 25  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 23 25  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 27  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 25 65  1  0  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 28  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 28 29  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 73  1  0  0  0  0
 31 74  1  0  0  0  0
 31 75  1  0  0  0  0
 31 76  1  0  0  0  0
 32 77  1  0  0  0  0
 32 78  1  0  0  0  0
 32 79  1  0  0  0  0
 33 34  1  0  0  0  0
 33 81  1  0  0  0  0
 33 82  1  0  0  0  0
 34 83  1  0  0  0  0
 34 84  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101031708

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
750

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6MABAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAHgQQAAAADxTlwAaCCALABASIAiBCGAAAAAAgAAAACIAIAAkAAAIAAQAIAAAE1gAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(2-sulfanylethyl)carbamate

> <PUBCHEM_IUPAC_CAS_NAME>
N-(2-mercaptoethyl)carbamic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(2-sulfanylethyl)carbamate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(2-sulfanylethyl)carbamate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(2-mercaptoethyl)carbamic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H51NO2S/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(33-28(32)31-17-18-34)13-15-29(22,4)27(24)14-16-30(25,26)5/h9,20-21,23-27,34H,6-8,10-19H2,1-5H3,(H,31,32)/t21-,23+,24+,25-,26+,27+,29+,30-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VNRDKQUVFWCCPZ-NXUCFJMCSA-N

> <PUBCHEM_XLOGP3_AA>
9.2

> <PUBCHEM_EXACT_MASS>
489.364

> <PUBCHEM_MOLECULAR_FORMULA>
C30H51NO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
489.803

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)NCCS)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)NCCS)C)C

> <PUBCHEM_CACTVS_TPSA>
39.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
489.364

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  21  5
16  26  6
25  2  5
5  17  5
6  35  6
7  36  5
8  37  6
9  38  6

$$$$
90469882
  -OEChem-03091715332D

 85 87  0     1  0  0  0  0  0999 V2000
    7.1293    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7342    3.1792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8740    4.6826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0022    3.1859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4061    3.6959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1273    6.2316    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1273    5.2316    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2613    4.7316    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3953    5.2316    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0735    6.5363    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2613    6.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4853    4.7247    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0735    4.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3953    6.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6572    5.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2774    3.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3842    7.4868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1273    7.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4772    3.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5584    5.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3793    3.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4930    5.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5418    3.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6106    4.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3627    7.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7164    8.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6734    8.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6519    8.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 85  1  0  0  0  0
 26  2  1  1  0  0  0
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 32 78  1  0  0  0  0
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 34 81  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
90469882

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
733

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7MAAEAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAHgAQAAAADxThgAYCCAPABACIAiBCGAAAAAAgAAAACIAIAAkAQAIAAQAYAAAE1gAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(1R)-1-methylbutyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-(dimethylamino)ethyl]carbamate;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(dimethylamino)ethyl]carbamic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester;hydrochloride

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-(dimethylamino)ethyl]carbamate;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-(dimethylamino)ethyl]carbamate;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(dimethylamino)ethyl]carbamic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(1R)-1-methylbutyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H50N2O2.ClH/c1-7-8-20(2)24-11-12-25-23-10-9-21-19-22(33-27(32)30-17-18-31(5)6)13-15-28(21,3)26(23)14-16-29(24,25)4;/h9,20,22-26H,7-8,10-19H2,1-6H3,(H,30,32);1H/t20-,22+,23+,24-,25+,26+,28+,29-;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
DLTMWOWDCXLJPW-KZJLQYOGSA-N

> <PUBCHEM_EXACT_MASS>
494.364

> <PUBCHEM_MOLECULAR_FORMULA>
C29H51ClN2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
495.189

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)NCCN(C)C)C)C.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)NCCN(C)C)C)C.Cl

> <PUBCHEM_CACTVS_TPSA>
41.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
494.364

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  38  6
12  22  5
17  27  6
26  2  5
6  18  5
7  35  6
8  36  5
9  37  6

$$$$
71749081
  -OEChem-03091715332D

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    8.1038    1.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    0.8493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8686   -2.9787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1633    0.3119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7565    0.8442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4328    2.5017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8396    1.9694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2393    1.4990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7220    3.6584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1287    3.1261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6383    0.9299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5138    0.8825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5612    1.7580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9137    3.8343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
 25  2  1  1  0  0  0
  2 67  1  0  0  0  0
  3 29  1  0  0  0  0
  3 74  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  1  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 31  1  6  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 32  1  1  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 33  1  6  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 34  1  6  0  0  0
  9 12  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 13  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  1  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  6  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 20  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 23  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 25  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 26  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 23 25  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 25 62  1  0  0  0  0
 26 27  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 27 28  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 68  1  0  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
M  ISO  4  41   2  42   2  55   2  56   2
M  END
> <PUBCHEM_COMPOUND_CID>
71749081

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
684

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAEgAEBIAAQAAQAAEwAAIAQOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,8S,9S,10R,13S,14S,17R)-16,16-dideuterio-17-[(1R)-2,2-dideuterio-6-hydroxy-1,5-dimethyl-hexyl]-3-hydroxy-10,13-dimethyl-2,3,4,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthren-7-one

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,8S,9S,10R,13S,14S,17R)-16,16-dideuterio-17-[(2R)-3,3-dideuterio-7-hydroxy-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-2,3,4,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthren-7-one

> <PUBCHEM_IUPAC_NAME>
(3S,8S,9S,10R,13S,14S,17R)-16,16-dideuterio-17-[(2R)-3,3-dideuterio-7-hydroxy-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-2,3,4,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthren-7-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,8S,9S,10R,13S,14S,17R)-16,16-dideuterio-17-[(2R)-3,3-dideuterio-6-methyl-7-oxidanyl-heptan-2-yl]-10,13-dimethyl-3-oxidanyl-2,3,4,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthren-7-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,8S,9S,10R,13S,14S,17R)-16,16-dideuterio-17-[(1R)-2,2-dideuterio-6-hydroxy-1,5-dimethyl-hexyl]-3-hydroxy-10,13-dimethyl-2,3,4,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthren-7-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H44O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h15,17-18,20-23,25,28-29H,5-14,16H2,1-4H3/t17?,18-,20+,21-,22+,23+,25+,26+,27-/m1/s1/i7D2,8D2

> <PUBCHEM_IUPAC_INCHIKEY>
LFNAJBFFWWMSEW-AHVXBVAZSA-N

> <PUBCHEM_XLOGP3_AA>
6.1

> <PUBCHEM_EXACT_MASS>
420.354

> <PUBCHEM_MOLECULAR_FORMULA>
C27H44O3

> <PUBCHEM_MOLECULAR_WEIGHT>
420.67

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCCC(C)C1CCC2C1(CCC3C2C(=O)C=C4C3(CCC(C4)O)C)C)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
[2H]C1(C[C@H]2[C@H]3[C@H](CC[C@@]2([C@H]1[C@H](C)C([2H])([2H])CCC(C)CO)C)[C@]4(CC[C@@H](CC4=CC3=O)O)C)[2H]

> <PUBCHEM_CACTVS_TPSA>
57.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
420.354

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
4

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  19  5
14  24  6
25  2  5
28  30  3
4  15  5
5  31  6
6  32  5
7  33  6
8  34  6

$$$$
71748929
  -OEChem-03091715332D

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    2.6151   -3.4606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1968   -0.3558    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.4120   -0.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    2.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5179    2.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4534    3.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4831   -3.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    4.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4869   -4.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7425    4.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0962    4.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -1.2010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -1.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329    0.0692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7148    1.0808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    1.6192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    1.6192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -1.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -0.9697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    1.2268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    0.5366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9195    0.5590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6880   -1.7818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783    2.4888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    1.6442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.2642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    1.6442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681    0.1681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700    0.1835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -3.0450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8004   -0.9279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848    1.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    2.0184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8686   -1.5984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    3.0578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0564    2.2297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    3.6759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    3.1436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4739    2.6428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0672    3.1751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9567    4.8023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8669   -4.9596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6821    5.4187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3492    4.5470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 21  1  1  6  0  0  0
  1 28  1  0  0  0  0
 24  2  1  1  0  0  0
  2 68  1  0  0  0  0
  3 28  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  1  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 33  1  6  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 34  1  1  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 35  1  6  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 36  1  6  0  0  0
  9 12  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 20  1  1  0  0  0
 11 13  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 19  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 23  1  0  0  0  0
 15 25  1  6  0  0  0
 15 47  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 24  1  0  0  0  0
 21 57  1  0  0  0  0
 22 24  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 26  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 26 27  1  0  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
 27 29  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 71  1  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
 31 77  1  0  0  0  0
 31 78  1  0  0  0  0
 31 79  1  0  0  0  0
 32 75  1  0  0  0  0
 32 76  1  0  0  0  0
 32 80  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71748929

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
726

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICCAAABgCIAiDSCAAAAAAgAAAACAAAAAgBFAIAIQACUAAEwAALIAOAwPAPgAAAAAAAAADAAAYAACCAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,4S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(3S,4S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,4S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,4S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-oxidanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(3S,4S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H48O3/c1-18(2)8-7-9-19(3)22-12-13-23-21-10-11-25-27(32-20(4)30)26(31)15-17-29(25,6)24(21)14-16-28(22,23)5/h11,18-19,21-24,26-27,31H,7-10,12-17H2,1-6H3/t19-,21+,22-,23+,24+,26+,27+,28-,29-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CPAJTVKFJMIGFR-WAJRRKGPSA-N

> <PUBCHEM_XLOGP3_AA>
8

> <PUBCHEM_EXACT_MASS>
444.36

> <PUBCHEM_MOLECULAR_FORMULA>
C29H48O3

> <PUBCHEM_MOLECULAR_WEIGHT>
444.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4OC(=O)C)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H]([C@H]4OC(=O)C)O)C)C

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
444.36

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
21  1  6
10  20  5
15  25  6
24  2  5
4  16  5
5  33  6
6  34  5
7  35  6
8  36  6

$$$$
71315304
  -OEChem-03091715332D

 77 80  0     1  0  0  0  0  0999 V2000
    3.7320   -2.5286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -1.0253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251    0.5237    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1251   -0.4763    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2591   -0.9763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -0.4763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4831   -0.9832    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0713    0.8284    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2591    1.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0713   -0.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6550    0.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2752   -2.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4750   -2.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251    1.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5562   -0.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3771   -2.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4908    0.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3820    1.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5396   -2.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084   -0.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -2.0320    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7142    2.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3605    1.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0284    1.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0069    1.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6747    0.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6532    0.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3640   -0.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2151   -1.3215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9985   -1.3956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1292   -0.0513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6339    1.2678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6576    1.4986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8606    1.4986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1810    1.1063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7825    0.4160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8203   -1.3480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6087   -1.0903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1158   -0.3910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1158    0.4384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4932   -2.5982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8843   -1.9023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7451    1.5237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251    2.1437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5051    1.5237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9644    0.0476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1663    0.0630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3795   -3.1656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1108    0.0120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4956    0.6368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8708    0.0216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1423   -3.0504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9406   -3.0474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4038   -0.3617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9967   -1.0484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0648   -1.7189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1756    2.9373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3001    2.9847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2527    2.1092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5531    2.5745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5020    0.9132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2596    0.6656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5332    1.7747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7756    2.0223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8673    1.2921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -1.9838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -2.8299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -3.0601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7747   -0.0551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1714   -0.8371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9534   -0.4404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7811    0.3023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2599    1.0368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5254    1.5157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 22  1  1  6  0  0  0
  1 27  1  0  0  0  0
  2 27  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 32  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 33  1  1  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 34  1  6  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  1  0  0  0
  8 12  1  0  0  0  0
  8 19  1  1  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 12  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 17  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 17  2  0  0  0  0
 14 20  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 21  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  2  0  0  0  0
 20 22  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 22  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 25  1  0  0  0  0
 24 63  1  0  0  0  0
 25 26  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 26 28  1  0  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 68  1  0  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
 30 77  1  0  0  0  0
 31 72  1  0  0  0  0
 31 73  1  0  0  0  0
 31 74  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71315304

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
746

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiDSCAAAAAAgAAAACAAAAAgAAAIAAQACAAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3R,8S,9S,10R,13S,14S,17R)-17-[(Z)-1,5-dimethylhex-1-enyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(3R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(Z)-6-methylhept-2-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(Z)-6-methylhept-2-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(Z)-6-methylhept-2-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(3R,8S,9S,10R,13S,14S,17R)-17-[(Z)-1,5-dimethylhex-1-enyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H46O2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)30)14-16-28(22,5)27(24)15-17-29(25,26)6/h9-10,19,23-27H,7-8,11-18H2,1-6H3/b20-9-/t23-,24+,25-,26+,27+,28+,29-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZIGPUMCZEUYNPF-QIONHRLZSA-N

> <PUBCHEM_XLOGP3_AA>
8.6

> <PUBCHEM_EXACT_MASS>
426.35

> <PUBCHEM_MOLECULAR_FORMULA>
C29H46O2

> <PUBCHEM_MOLECULAR_WEIGHT>
426.685

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCC=C(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CC/C=C(/C)\[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@H](C4)OC(=O)C)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
426.35

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
22  1  6
3  15  5
4  32  6
5  33  5
6  34  6
7  18  5
8  19  5

$$$$
71314545
  -OEChem-03091715332D

 73 76  0     1  0  0  0  0  0999 V2000
    7.9506   -3.7676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -3.7885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7211    3.2450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0747    3.7831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -0.7362    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -1.7362    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -2.2362    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750   -0.4314    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1968   -1.7362    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0628   -0.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -2.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -2.2430    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1968   -0.7362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -1.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    0.5191    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    0.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -3.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -3.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -1.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -1.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -3.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    0.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -2.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5179    1.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -3.2918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1427    0.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    1.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4319    2.0883    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.0997    1.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7425    3.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -2.5814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7148   -0.2995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -1.3112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    0.2388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    0.2388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -2.6078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -2.3501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847   -0.1536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -0.8438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9602   -1.6006    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    9.9602   -0.8717    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    9.3783    1.1084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    0.2638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.8838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    0.2638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -1.2123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -1.1969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -1.2478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993   -0.6231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -1.2383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -4.4254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -4.3103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -4.3072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0364    1.3320    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   10.2921    0.1186    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -1.6216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -2.3082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    1.6775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    1.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    0.8493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8686   -2.9787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1633    0.3119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7565    0.8442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4328    2.5017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8396    1.9694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2393    1.4990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6383    0.9299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5138    0.8825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5612    1.7580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9137    3.8343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
 26  2  1  1  0  0  0
  2 68  1  0  0  0  0
  3 31  1  0  0  0  0
  3 73  1  0  0  0  0
  4 31  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  1  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 32  1  6  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 33  1  1  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 34  1  6  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 35  1  6  0  0  0
 10 13  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 14  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  1  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 23  1  0  0  0  0
 15 25  1  6  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 21  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 24  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 26  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 23 27  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 24 26  1  0  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 26 63  1  0  0  0  0
 27 28  1  0  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
 28 29  1  0  0  0  0
 28 66  1  0  0  0  0
 28 67  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 69  1  0  0  0  0
 30 70  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
M  ISO  4  42   2  43   2  56   2  57   2
M  END
> <PUBCHEM_COMPOUND_CID>
71314545

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
756

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICCAAAAgCIAqDSCAAAAAAgAAAACAEAAEgAEBIAAQAAQAAEwAAIAQOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6R)-5,5-dideuterio-6-[(3S,8S,9S,10R,13S,14S,17R)-16,16-dideuterio-3-hydroxy-10,13-dimethyl-7-oxo-2,3,4,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-heptanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(6R)-5,5-dideuterio-6-[(3S,8S,9S,10R,13S,14S,17R)-16,16-dideuterio-3-hydroxy-10,13-dimethyl-7-oxo-2,3,4,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid

> <PUBCHEM_IUPAC_NAME>
(6R)-5,5-dideuterio-6-[(3S,8S,9S,10R,13S,14S,17R)-16,16-dideuterio-3-hydroxy-10,13-dimethyl-7-oxo-2,3,4,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6R)-5,5-dideuterio-6-[(3S,8S,9S,10R,13S,14S,17R)-16,16-dideuterio-10,13-dimethyl-3-oxidanyl-7-oxidanylidene-2,3,4,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-heptanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6R)-5,5-dideuterio-6-[(3S,8S,9S,10R,13S,14S,17R)-16,16-dideuterio-3-hydroxy-7-keto-10,13-dimethyl-2,3,4,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-enanthic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H42O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h15-17,19-22,24,28H,5-14H2,1-4H3,(H,30,31)/t16-,17?,19+,20-,21+,22+,24+,26+,27-/m1/s1/i6D2,8D2

> <PUBCHEM_IUPAC_INCHIKEY>
QOEPZHFZXUROGV-QCIFEKBCSA-N

> <PUBCHEM_XLOGP3_AA>
6

> <PUBCHEM_EXACT_MASS>
434.333

> <PUBCHEM_MOLECULAR_FORMULA>
C27H42O4

> <PUBCHEM_MOLECULAR_WEIGHT>
434.653

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCCC(C)C(=O)O)C1CCC2C1(CCC3C2C(=O)C=C4C3(CCC(C4)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
[2H]C1(C[C@H]2[C@H]3[C@H](CC[C@@]2([C@H]1[C@H](C)C([2H])([2H])CCC(C)C(=O)O)C)[C@]4(CC[C@@H](CC4=CC3=O)O)C)[2H]

> <PUBCHEM_CACTVS_TPSA>
74.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
434.333

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
4

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  20  5
15  25  6
26  2  5
29  30  3
5  16  5
6  32  6
7  33  5
8  34  6
9  35  6

$$$$
70699278
  -OEChem-03091715332D

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   12.5219    1.6239    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   11.7103    4.1430    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   13.0971    2.7011    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   12.3505    3.5439    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   11.1112    3.5028    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
 23  1  1  1  0  0  0
  1 65  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 13  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 29  1  6  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 30  1  6  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 31  1  6  0  0  0
  6 11  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7  9  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8 16  2  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 17  1  1  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 18  1  0  0  0  0
 12 22  1  6  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 19  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 24  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 23  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 23  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 60  1  0  0  0  0
 24 25  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 26  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 66  1  0  0  0  0
 27 69  1  0  0  0  0
 27 71  1  0  0  0  0
 27 72  1  0  0  0  0
 28 67  1  0  0  0  0
 28 68  1  0  0  0  0
 28 70  1  0  0  0  0
M  ISO  7  66   2  67   2  68   2  69   2  70   2  71   2  72   2
M  END
> <PUBCHEM_COMPOUND_CID>
70699278

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
643

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgIEAIAAQAAQAAEwAAIgAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(1R)-5,6,6,6-tetradeuterio-1-methyl-5-(trideuteriomethyl)hexyl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6,7,7,7-tetradeuterio-6-(trideuteriomethyl)heptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
(3S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6,7,7,7-tetradeuterio-6-(trideuteriomethyl)heptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6,7,7,7-tetradeuterio-6-(trideuteriomethyl)heptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(1R)-5,6,6,6-tetradeuterio-1-methyl-5-(trideuteriomethyl)hexyl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9-10,18-19,21,23-25,28H,6-8,11-17H2,1-5H3/t19-,21+,23-,24+,25+,26+,27-/m1/s1/i1D3,2D3,18D

> <PUBCHEM_IUPAC_INCHIKEY>
UCTLRSWJYQTBFZ-UDEPUTHCSA-N

> <PUBCHEM_XLOGP3_AA>
8

> <PUBCHEM_EXACT_MASS>
391.383

> <PUBCHEM_MOLECULAR_FORMULA>
C27H44O

> <PUBCHEM_MOLECULAR_WEIGHT>
391.691

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2=CC=C4C3(CCC(C4)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
[2H]C([2H])([2H])C([2H])(CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C([2H])([2H])[2H]

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
391.383

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
7

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  5
10  17  5
12  22  6
2  13  5
3  29  6
4  30  6
5  31  6

$$$$
59184514
  -OEChem-03091715332D

 76 79  0     1  0  0  0  0  0999 V2000
   10.1362    0.2340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8285    2.2395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -3.7629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -0.7105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -1.7105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -2.2105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -1.7105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750   -0.4058    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -2.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -2.2174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1968   -0.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -1.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -3.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    0.5447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9288    0.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -3.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -1.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -1.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4964    1.4952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3433   -3.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -2.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2352    0.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -3.2662    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4749    1.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7855    2.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    2.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0747    3.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4319    2.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -2.5558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -2.6298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -1.2855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7148   -0.2739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    0.2644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    0.2644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -2.5822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -2.3245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847   -0.1279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -0.8182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -1.6253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.7958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -3.8324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -3.1366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    0.2895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.9095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    0.2895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -1.1866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -1.1713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -4.3998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -1.2222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993   -0.5974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -1.2126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6890    2.0846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -4.2847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -4.2816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -1.5960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -2.2826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4278    1.4447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6459    1.0480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0426    0.2661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -3.8862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5977    0.6481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4954    1.0818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0887    1.6141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0211    2.8289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7650    3.2716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1717    2.7393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3707    2.9860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9704    1.6998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8459    1.6524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8934    2.5280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6640    3.6161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2673    4.3980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4854    4.0013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 15  1  1  1  0  0  0
  1 63  1  0  0  0  0
 21  2  1  1  0  0  0
  2 66  1  0  0  0  0
 25  3  1  1  0  0  0
  3 69  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  1  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 31  1  6  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 32  1  1  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 33  1  6  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 34  1  6  0  0  0
  9 12  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 13  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 20  1  1  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 19  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 21  1  0  0  0  0
 15 24  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 19  2  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 26  1  0  0  0  0
 21 54  1  0  0  0  0
 22 25  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 23 25  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 25 62  1  0  0  0  0
 26 27  1  0  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 27 28  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 70  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 29 76  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59184514

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
671

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAAD1SggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgBEAIAAQAAQAAEwAAJAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3S)-2-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-heptane-2,3-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3S)-2-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptane-2,3-diol

> <PUBCHEM_IUPAC_NAME>
(2R,3S)-2-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptane-2,3-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3S)-2-[(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxidanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-heptane-2,3-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3S)-2-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-heptane-2,3-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O3/c1-17(2)6-11-24(29)27(5,30)23-10-9-21-20-8-7-18-16-19(28)12-14-25(18,3)22(20)13-15-26(21,23)4/h7,17,19-24,28-30H,6,8-16H2,1-5H3/t19-,20-,21-,22-,23-,24-,25-,26-,27+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ISBSSBGEYIBVTO-OFCXPOQJSA-N

> <PUBCHEM_XLOGP3_AA>
5.6

> <PUBCHEM_EXACT_MASS>
418.345

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O3

> <PUBCHEM_MOLECULAR_WEIGHT>
418.662

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCC(C(C)(C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CC[C@@H]([C@@](C)([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O)O

> <PUBCHEM_CACTVS_TPSA>
60.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
418.345

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  1  5
11  20  5
21  2  5
25  3  5
4  16  5
5  31  6
6  32  5
7  33  6
8  34  6

$$$$
15520057
  -OEChem-03091715332D

 91 94  0     1  0  0  0  0  0999 V2000
    5.4602   -3.5056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -2.0023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -2.9956    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.8533   -0.4533    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8533   -1.4533    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9873   -1.9533    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1212   -1.4533    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7995   -0.1486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9873    0.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2112   -1.9602    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7995   -1.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1212   -0.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3831   -0.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0033   -2.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1102    0.8019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8533    0.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2032   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2844   -1.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1053   -3.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2190   -0.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2678   -3.5515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3365   -1.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0887    1.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3282   -3.0090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4423    1.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3994    1.9587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3779    2.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6885    3.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -3.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7282   -3.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6670    3.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0207    3.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3608   -3.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3674   -2.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9433   -2.2985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7267   -2.3726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8574   -1.0283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6392   -0.0167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3858    0.5216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5887    0.5216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5485   -2.3250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3369   -2.0673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9092    0.1293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5107   -0.5610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8440   -1.3680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8440   -0.5386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2214   -3.5752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6125   -2.8793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3028    1.3913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4733    0.5467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8533    1.1667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2333    0.5467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6926   -0.9294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8945   -0.9140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1077   -4.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8389   -0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2237   -0.3402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5990   -0.9554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8705   -4.0274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6688   -4.0244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1320   -1.3387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7249   -2.0254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1093    0.3885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7025    0.9208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3270   -3.6290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9038    1.9603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0283    2.0077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9809    1.1322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3788    2.5783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7855    2.0460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3984    1.5452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9917    2.0776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8811    3.7047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3278   -3.9724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1249   -3.9754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4821    4.2738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7949    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2737    3.4495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5392    3.9283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6066    4.3212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5592    3.4457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -1.9566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.1802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8250   -3.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -3.0280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0487   -4.3955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8965   -4.1718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9032   -2.4436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6795   -1.5958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8317   -1.8195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 24  1  1  1  0  0  0
  1 29  1  0  0  0  0
  2 29  2  0  0  0  0
  3 30  1  0  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
  3 35  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  1  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 36  1  6  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 37  1  1  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 38  1  6  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 39  1  6  0  0  0
  9 12  1  0  0  0  0
  9 40  1  0  0  0  0
  9 41  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 20  1  1  0  0  0
 11 13  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 14 19  1  0  0  0  0
 14 48  1  0  0  0  0
 14 49  1  0  0  0  0
 15 23  1  0  0  0  0
 15 25  1  6  0  0  0
 15 50  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 16 53  1  0  0  0  0
 17 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 21 24  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 22 24  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 23 26  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 24 66  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 25 69  1  0  0  0  0
 26 27  1  0  0  0  0
 26 70  1  0  0  0  0
 26 71  1  0  0  0  0
 27 28  1  0  0  0  0
 27 72  1  0  0  0  0
 27 73  1  0  0  0  0
 28 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 74  1  0  0  0  0
 29 30  1  0  0  0  0
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
 31 78  1  0  0  0  0
 31 79  1  0  0  0  0
 31 80  1  0  0  0  0
 32 77  1  0  0  0  0
 32 81  1  0  0  0  0
 32 82  1  0  0  0  0
 33 83  1  0  0  0  0
 33 84  1  0  0  0  0
 33 86  1  0  0  0  0
 34 85  1  0  0  0  0
 34 87  1  0  0  0  0
 34 88  1  0  0  0  0
 35 89  1  0  0  0  0
 35 90  1  0  0  0  0
 35 91  1  0  0  0  0
M  CHG  1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
15520057

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
794

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAHgAAAAAADxThgAYCCAMABACIAiDSCAAAAAAgAAAACACIAAgCAAIAASADAAAEwAAYAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxo-ethyl]-trimethyl-ammonium

> <PUBCHEM_IUPAC_CAS_NAME>
[2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]-trimethylammonium

> <PUBCHEM_IUPAC_NAME>
[2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]-trimethylazanium

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxidanylidene-ethyl]-trimethyl-azanium

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-keto-ethyl]-trimethyl-ammonium

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C32H56NO2/c1-22(2)10-9-11-23(3)27-14-15-28-26-13-12-24-20-25(35-30(34)21-33(6,7)8)16-18-31(24,4)29(26)17-19-32(27,28)5/h12,22-23,25-29H,9-11,13-21H2,1-8H3/q+1/t23-,25+,26+,27-,28+,29+,31+,32-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FCPHDLSQAXUPEJ-PTHRTHQKSA-N

> <PUBCHEM_XLOGP3_AA>
9.2

> <PUBCHEM_EXACT_MASS>
486.431

> <PUBCHEM_MOLECULAR_FORMULA>
C32H56NO2+

> <PUBCHEM_MOLECULAR_WEIGHT>
486.805

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C[N+](C)(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C[N+](C)(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
486.431

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
24  1  5
10  20  5
15  25  6
4  16  5
5  36  6
6  37  5
7  38  6
8  39  6

$$$$
14962438
  -OEChem-03091715332D

 99102  0     1  0  0  0  0  0999 V2000
    2.8641   -3.6944    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   14.2457    3.5800    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    3.7282   -4.1978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2671    3.3738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1213   -1.1454    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1213   -2.1454    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2552   -2.6454    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3892   -2.1454    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0675   -0.8407    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2552   -0.6454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4792   -2.6523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0675   -2.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3892   -1.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6511   -1.6454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2713   -3.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3781    0.1098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1213   -0.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4712   -3.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5524   -2.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3733   -4.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4869   -1.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5358   -4.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6045   -2.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3567    0.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -3.7011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7103    0.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6673    1.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6458    1.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9565    2.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3608   -4.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3674   -2.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9070    2.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0060    2.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2242    3.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0394    4.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4519    2.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2112   -2.9907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9946   -3.0648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1253   -1.7204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9072   -0.7088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6538   -0.1705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8567   -0.1705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8164   -3.0171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6049   -2.7594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1772   -0.5628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7786   -1.2531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1120   -2.0602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1120   -1.2307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4893   -4.2674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8804   -3.5714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5708    0.6991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7413   -0.1454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1213    0.4746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5013   -0.1454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9606   -1.6216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1625   -1.6062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3756   -4.8347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4917   -1.0323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8669   -1.6475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1385   -4.7196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9367   -4.7165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3999   -2.0309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9928   -2.7175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3772   -0.3036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9705    0.2287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5949   -4.3211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1718    1.2682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2962    1.3156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2488    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6468    1.8862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0535    1.3539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6664    0.8531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2596    1.3854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9032   -3.1424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6795   -2.2946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8317   -2.5183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8250   -4.2465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0487   -5.0943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8965   -4.8706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -2.6554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.8790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -3.7268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1986    3.3233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4166    2.9266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8134    2.1446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7144    1.5233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4963    1.9200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0996    2.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6461    4.6864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8452    2.4737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5797    1.9948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0585    2.7294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9116    5.1652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4328    4.4307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3520    3.1796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8308    3.9141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0963    4.3929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  2  4  1  0  0  0  0
  2 35  1  0  0  0  0
  2 36  1  0  0  0  0
  2 37  1  0  0  0  0
 25  3  1  1  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  1  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 38  1  6  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 39  1  1  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 40  1  6  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 41  1  6  0  0  0
 10 13  1  0  0  0  0
 10 42  1  0  0  0  0
 10 43  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 21  1  1  0  0  0
 12 14  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 14 48  1  0  0  0  0
 14 49  1  0  0  0  0
 15 20  1  0  0  0  0
 15 50  1  0  0  0  0
 15 51  1  0  0  0  0
 16 24  1  0  0  0  0
 16 26  1  6  0  0  0
 16 52  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 17 55  1  0  0  0  0
 18 20  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 22 25  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 23 25  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 24 27  1  0  0  0  0
 24 66  1  0  0  0  0
 24 67  1  0  0  0  0
 25 68  1  0  0  0  0
 26 69  1  0  0  0  0
 26 70  1  0  0  0  0
 26 71  1  0  0  0  0
 27 28  1  0  0  0  0
 27 72  1  0  0  0  0
 27 73  1  0  0  0  0
 28 29  1  0  0  0  0
 28 74  1  0  0  0  0
 28 75  1  0  0  0  0
 29 33  1  0  0  0  0
 29 34  1  0  0  0  0
 30 82  1  0  0  0  0
 30 83  1  0  0  0  0
 30 84  1  0  0  0  0
 31 79  1  0  0  0  0
 31 80  1  0  0  0  0
 31 81  1  0  0  0  0
 32 76  1  0  0  0  0
 32 77  1  0  0  0  0
 32 78  1  0  0  0  0
 33 88  1  0  0  0  0
 33 89  1  0  0  0  0
 33 90  1  0  0  0  0
 34 85  1  0  0  0  0
 34 86  1  0  0  0  0
 34 87  1  0  0  0  0
 35 97  1  0  0  0  0
 35 98  1  0  0  0  0
 35 99  1  0  0  0  0
 36 91  1  0  0  0  0
 36 95  1  0  0  0  0
 36 96  1  0  0  0  0
 37 92  1  0  0  0  0
 37 93  1  0  0  0  0
 37 94  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14962438

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
836

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAwAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGhAAAEAAD1SggAJCAAAAAAGAAiBCAAAAAAAgAAAACAAAAAgAAAIAAQAAAAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(5R)-5-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-trimethylsilyloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,1-dimethyl-hexoxy]-trimethyl-silane

> <PUBCHEM_IUPAC_CAS_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethylsilane

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethylsilane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-6-trimethylsilyloxy-heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethyl-silane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(5R)-5-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-trimethylsilyloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,1-dimethyl-hexoxy]-trimethyl-silane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C33H62O2Si2/c1-24(13-12-20-31(2,3)35-37(9,10)11)28-16-17-29-27-15-14-25-23-26(34-36(6,7)8)18-21-32(25,4)30(27)19-22-33(28,29)5/h14,24,26-30H,12-13,15-23H2,1-11H3/t24-,26+,27+,28-,29+,30+,32+,33-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GIKJLUWETSCXLS-FLFWOSPYSA-N

> <PUBCHEM_EXACT_MASS>
546.429

> <PUBCHEM_MOLECULAR_FORMULA>
C33H62O2Si2

> <PUBCHEM_MOLECULAR_WEIGHT>
547.027

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCCC(C)(C)O[Si](C)(C)C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O[Si](C)(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)(C)O[Si](C)(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[Si](C)(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
18.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
546.429

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  21  5
16  26  6
25  3  5
5  17  5
6  38  6
7  39  5
8  40  6
9  41  6

$$$$
6453841
  -OEChem-03091715332D

 76 79  0     1  0  0  0  0  0999 V2000
   10.1362    0.2340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8285    2.2395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -3.7629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -0.7105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -1.7105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -2.2105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -1.7105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750   -0.4058    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -2.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -2.2174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1968   -0.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -1.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -3.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    0.5447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9288    0.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -3.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -1.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -1.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4964    1.4952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3433   -3.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -2.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2352    0.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -3.2662    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4749    1.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7855    2.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    2.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0747    3.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0426    0.2661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -3.8862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5977    0.6481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4954    1.0818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0887    1.6141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0211    2.8289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7650    3.2716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1717    2.7393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3707    2.9860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9704    1.6998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6640    3.6161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2673    4.3980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8459    1.6524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4854    4.0013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 15  1  1  1  0  0  0
  1 63  1  0  0  0  0
 21  2  1  6  0  0  0
  2 66  1  0  0  0  0
 25  3  1  1  0  0  0
  3 69  1  0  0  0  0
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  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  1  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
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  6  7  1  0  0  0  0
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  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 33  1  6  0  0  0
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 11 18  1  0  0  0  0
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 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 19  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 21  1  0  0  0  0
 15 24  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 19  2  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
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 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 26  1  0  0  0  0
 21 54  1  0  0  0  0
 22 25  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 23 25  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 24 59  1  0  0  0  0
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 25 62  1  0  0  0  0
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 26 65  1  0  0  0  0
 27 28  1  0  0  0  0
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 27 68  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 70  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 76  1  0  0  0  0
 30 71  1  0  0  0  0
 30 74  1  0  0  0  0
 30 75  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6453841

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
671

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAAD1SggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgBEAIAAQAAQAAEwAAJAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3R)-2-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-heptane-2,3-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R)-2-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptane-2,3-diol

> <PUBCHEM_IUPAC_NAME>
(2R,3R)-2-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptane-2,3-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3R)-2-[(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxidanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-heptane-2,3-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R)-2-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-heptane-2,3-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O3/c1-17(2)6-11-24(29)27(5,30)23-10-9-21-20-8-7-18-16-19(28)12-14-25(18,3)22(20)13-15-26(21,23)4/h7,17,19-24,28-30H,6,8-16H2,1-5H3/t19-,20-,21-,22-,23-,24+,25-,26-,27+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ISBSSBGEYIBVTO-TYKWNDPBSA-N

> <PUBCHEM_XLOGP3_AA>
5.6

> <PUBCHEM_EXACT_MASS>
418.345

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O3

> <PUBCHEM_MOLECULAR_WEIGHT>
418.662

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCC(C(C)(C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CC[C@H]([C@@](C)([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O)O

> <PUBCHEM_CACTVS_TPSA>
60.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
418.345

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  1  5
11  20  5
21  2  6
25  3  5
4  16  5
5  31  6
6  32  5
7  33  6
8  34  6

$$$$
102009955
  -OEChem-03091715332D

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 24  1  1  1  0  0  0
  1 29  1  0  0  0  0
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 39 90  1  0  0  0  0
 39 91  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
102009955

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
885

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMEAAAAAAGCBAAAAHgAAAAAADxyhmAYyyIMABACIAiTSSACCAAAlAgAIiAEIbMgIJjLAtZmGMQhkwAFI6YeY2fOfiAAAAAAAAADQAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(dimethylamino)benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
4-(dimethylamino)benzoic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(dimethylamino)benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(dimethylamino)benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(dimethylamino)benzoic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C36H55NO2/c1-24(2)9-8-10-25(3)31-17-18-32-30-16-13-27-23-29(19-21-35(27,4)33(30)20-22-36(31,32)5)39-34(38)26-11-14-28(15-12-26)37(6)7/h11-15,24-25,29-33H,8-10,16-23H2,1-7H3/t25-,29+,30+,31-,32+,33+,35+,36-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XHJHLHMZZOGWJP-SLLVFYDOSA-N

> <PUBCHEM_XLOGP3_AA>
10.9

> <PUBCHEM_EXACT_MASS>
533.423

> <PUBCHEM_MOLECULAR_FORMULA>
C36H55NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
533.841

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C5=CC=C(C=C5)N(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C5=CC=C(C=C5)N(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
29.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
533.423

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
24  1  5
10  20  5
15  25  6
32  33  8
32  34  8
33  35  8
34  36  8
35  37  8
36  37  8
4  16  5
5  40  6
6  41  5
7  42  6
8  43  6

$$$$
86601308
  -OEChem-03091715332D

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 23 26  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 26 27  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 28  1  0  0  0  0
 27 71  1  0  0  0  0
 27 72  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 73  1  0  0  0  0
 29 31  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 30 76  1  0  0  0  0
 30 77  1  0  0  0  0
 30 78  1  0  0  0  0
 31 32  1  0  0  0  0
 31 79  1  0  0  0  0
 31 80  1  0  0  0  0
 32 33  1  0  0  0  0
 32 81  1  0  0  0  0
 33 82  1  0  0  0  0
 33 83  1  0  0  0  0
 33 84  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
86601308

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
720

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MABAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgQACAAADxSgwAICAAAAAgSAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEwAAIAAOAwPAPgAAAAAAAAADgAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3R,8S,9S,10R,13R,14S,17R)-17-[(1R)-8-hydroxy-1,5-dimethyl-nonyl]-10,13-dimethyl-3-sulfanyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(3R,8S,9S,10R,13R,14S,17R)-17-[(2R)-9-hydroxy-6-methyldecan-2-yl]-3-mercapto-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
(3R,8S,9S,10R,13R,14S,17R)-17-[(2R)-9-hydroxy-6-methyldecan-2-yl]-10,13-dimethyl-3-sulfanyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-9-oxidanyl-decan-2-yl]-3-sulfanyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3R,8S,9S,10R,13R,14S,17R)-17-[(1R)-8-hydroxy-1,5-dimethyl-nonyl]-3-mercapto-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H52O2S/c1-20(9-10-22(3)31)7-6-8-21(2)25-13-14-26-24-12-11-23-19-30(32,33)18-17-28(23,4)27(24)15-16-29(25,26)5/h11,20-22,24-27,31-33H,6-10,12-19H2,1-5H3/t20?,21-,22?,24+,25-,26+,27+,28+,29-,30-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SFKWXQVEIFFJBL-IHZYVEKOSA-N

> <PUBCHEM_XLOGP3_AA>
8.7

> <PUBCHEM_EXACT_MASS>
476.369

> <PUBCHEM_MOLECULAR_FORMULA>
C30H52O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
476.804

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)(O)S)C)C)CCC(C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)CCC(C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@](C4)(O)S)C)C

> <PUBCHEM_CACTVS_TPSA>
41.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
476.369

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  20  5
15  25  6
24  2  5
28  30  3
32  3  3
4  16  5
5  34  6
6  35  5
7  36  6
8  37  6

$$$$
71315306
  -OEChem-03091715332D

 77 80  0     1  0  0  0  0  0999 V2000
    3.7320   -4.0972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -2.5938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251   -1.0448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1251   -2.0448    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2591   -2.5448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -2.0448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0713   -0.7401    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2591   -0.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4831   -2.5517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0713   -2.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -1.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6550   -1.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2752   -3.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251   -0.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4750   -3.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3820    0.2104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5562   -1.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3771   -4.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4908   -1.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5396   -4.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084   -2.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -3.6005    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7142    0.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3605    0.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6712    1.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6497    1.5734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -3.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9603    2.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9272    3.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9109    2.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2151   -2.8901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9985   -2.9642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1292   -1.6198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6838   -0.6439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6576   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8606   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8203   -2.9165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6087   -2.6588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1810   -0.4622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7825   -1.1525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1158   -1.9596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1158   -1.1301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4932   -4.1667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8843   -3.4708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7451   -0.0448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251    0.5752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5051   -0.0448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5746    0.7997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9644   -1.5209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1663   -1.5056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3795   -4.7341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1108   -1.5565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4956   -0.9317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8708   -1.5469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1423   -4.6190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9406   -4.6159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4038   -1.9303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9967   -2.6169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0648   -3.2874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1756    1.3688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3001    1.4162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2527    0.5407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7746   -0.0448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2571    1.8286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6702    0.9537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2635    1.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3710    2.7165    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -3.5524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -4.3984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -4.6286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9066    4.1430    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   13.5468    3.5439    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   12.3075    3.5028    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   14.5002    2.0206    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   13.7183    1.6239    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   14.2934    2.7011    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
 22  1  1  6  0  0  0
  1 27  1  0  0  0  0
  2 27  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 32  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 33  1  1  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 34  1  6  0  0  0
  7 12  1  0  0  0  0
  7 16  1  0  0  0  0
  7 35  1  0  0  0  0
  8 11  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 15  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  1  0  0  0
 10 12  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 18  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 18  2  0  0  0  0
 15 20  1  0  0  0  0
 16 23  1  6  0  0  0
 16 24  1  0  0  0  0
 16 49  1  0  0  0  0
 17 21  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 22  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 22  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 25  2  0  0  0  0
 24 64  1  0  0  0  0
 25 26  1  0  0  0  0
 25 65  1  0  0  0  0
 26 28  1  0  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 68  1  0  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
 31 75  1  0  0  0  0
 31 76  1  0  0  0  0
 31 77  1  0  0  0  0
M  ISO  7  68   2  72   2  73   2  74   2  75   2  76   2  77   2
M  END
> <PUBCHEM_COMPOUND_CID>
71315306

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
733

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiDSCAAAAAAgAAAICAAAAAgAAAIAAQACAAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3R,8S,9S,10R,13R,14S)-10,13-dimethyl-17-[(E,1R)-5,6,6,6-tetradeuterio-1-methyl-5-(trideuteriomethyl)hex-2-enyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(3R,8S,9S,10R,13R,14S)-10,13-dimethyl-17-[(E,2R)-6,7,7,7-tetradeuterio-6-(trideuteriomethyl)hept-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3R,8S,9S,10R,13R,14S)-10,13-dimethyl-17-[(E,2R)-6,7,7,7-tetradeuterio-6-(trideuteriomethyl)hept-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3R,8S,9S,10R,13R,14S)-10,13-dimethyl-17-[(E,2R)-6,7,7,7-tetradeuterio-6-(trideuteriomethyl)hept-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(3R,8S,9S,10R,13R,14S)-10,13-dimethyl-17-[(E,1R)-5,6,6,6-tetradeuterio-1-methyl-5-(trideuteriomethyl)hex-2-enyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H46O2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,9-10,19-20,23-27H,8,11-18H2,1-6H3/b9-7+/t20-,23-,24+,25?,26+,27+,28+,29-/m1/s1/i1D3,2D3,19D

> <PUBCHEM_IUPAC_INCHIKEY>
CJUZRVVXJPNXNH-RBVZSZEKSA-N

> <PUBCHEM_XLOGP3_AA>
8.3

> <PUBCHEM_EXACT_MASS>
433.394

> <PUBCHEM_MOLECULAR_FORMULA>
C29H46O2

> <PUBCHEM_MOLECULAR_WEIGHT>
433.728

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CC=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
[2H]C([2H])([2H])C([2H])(C/C=C/[C@@H](C)C1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@H](C4)OC(=O)C)C)C)C([2H])([2H])[2H]

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
433.394

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
7

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
22  1  6
16  23  6
3  14  5
4  32  6
5  33  5
6  34  6
7  12  3
9  19  5

$$$$
71315305
  -OEChem-03091715332D

 77 80  0     1  0  0  0  0  0999 V2000
    3.7320   -2.5286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -1.0253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251    0.5237    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1251   -0.4763    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2591   -0.9763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -0.4763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4831   -0.9832    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0713    0.8284    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2591    1.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0713   -0.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6550    0.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2752   -2.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4750   -2.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251    1.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5562   -0.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3771   -2.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4908    0.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3820    1.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5396   -2.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084   -0.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -2.0320    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7142    2.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3605    1.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0284    1.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0069    1.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6747    0.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0477   -0.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4190    1.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2151   -1.3215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9985   -1.3956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1292   -0.0513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6339    1.2678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6576    1.4986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8606    1.4986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1810    1.1063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7825    0.4160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8203   -1.3480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6087   -1.0903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1158   -0.3910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1158    0.4384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4932   -2.5982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8843   -1.9023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7451    1.5237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251    2.1437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5051    1.5237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9644    0.0476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1663    0.0630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3795   -3.1656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1108    0.0120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4956    0.6368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8708    0.0216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1423   -3.0504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9406   -3.0474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4038   -0.3617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9967   -1.0484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0648   -1.7189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1756    2.9373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3001    2.9847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2527    2.1092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5531    2.5745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5020    0.9132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2596    0.6656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5332    1.7747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7756    2.0223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2132    0.2887    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -1.9838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -2.8299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -3.0601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8805    1.7847    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   14.0049    1.8321    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   14.2790   -0.8003    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   14.6230    0.0062    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   13.4725   -0.4563    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   14.9659    1.0786    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
 22  1  1  6  0  0  0
  1 27  1  0  0  0  0
  2 27  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 32  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 33  1  1  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 34  1  6  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  1  0  0  0
  8 12  1  0  0  0  0
  8 19  1  1  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 12  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 17  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 17  2  0  0  0  0
 14 20  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 21  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  2  0  0  0  0
 20 22  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 22  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 25  1  0  0  0  0
 24 63  1  0  0  0  0
 25 26  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 26 28  1  0  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 68  1  0  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
 30 74  1  0  0  0  0
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
 31 72  1  0  0  0  0
 31 73  1  0  0  0  0
 31 77  1  0  0  0  0
M  ISO  7  68   2  72   2  73   2  74   2  75   2  76   2  77   2
M  END
> <PUBCHEM_COMPOUND_CID>
71315305

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
746

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiDSCAAAAAAgAAAACAAAAAgAAAIAAQACAAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(Z)-5,6,6,6-tetradeuterio-1-methyl-5-(trideuteriomethyl)hex-1-enyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(3R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(Z)-6,7,7,7-tetradeuterio-6-(trideuteriomethyl)hept-2-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(Z)-6,7,7,7-tetradeuterio-6-(trideuteriomethyl)hept-2-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(Z)-6,7,7,7-tetradeuterio-6-(trideuteriomethyl)hept-2-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(3R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(Z)-5,6,6,6-tetradeuterio-1-methyl-5-(trideuteriomethyl)hex-1-enyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H46O2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)30)14-16-28(22,5)27(24)15-17-29(25,26)6/h9-10,19,23-27H,7-8,11-18H2,1-6H3/b20-9-/t23-,24+,25-,26+,27+,28+,29-/m1/s1/i1D3,2D3,19D

> <PUBCHEM_IUPAC_INCHIKEY>
ZIGPUMCZEUYNPF-NKOJUGDSSA-N

> <PUBCHEM_XLOGP3_AA>
8.6

> <PUBCHEM_EXACT_MASS>
433.394

> <PUBCHEM_MOLECULAR_FORMULA>
C29H46O2

> <PUBCHEM_MOLECULAR_WEIGHT>
433.728

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCC=C(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
[2H]C([2H])([2H])C([2H])(CC/C=C(/C)\[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@H](C4)OC(=O)C)C)C)C([2H])([2H])[2H]

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
433.394

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
7

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
22  1  6
3  15  5
4  32  6
5  33  5
6  34  6
7  18  5
8  19  5

$$$$
68638832
  -OEChem-03091715332D

 93 96  0     1  0  0  0  0  0999 V2000
    1.4037    1.1403    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    2.2678    0.6369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4075    2.1402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    0.6436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5406   11.1150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6609    3.6893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6609    2.6893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7948    2.1893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9288    2.6893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6071    3.9940    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7948    4.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0188    2.1824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6071    2.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9288    3.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1907    3.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8109    1.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9177    4.9445    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6609    4.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0108    1.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0920    2.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9129    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0265    3.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0754    0.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1441    2.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8962    5.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1357    1.1336    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2499    5.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2069    6.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1854    6.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4961    7.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4746    7.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8282    8.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0406   12.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0406   12.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3496   11.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7316   11.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7508    1.8440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5342    1.7699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6649    3.1143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4468    4.1259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1934    4.6642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3963    4.6642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3560    1.8176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1445    2.0753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7168    4.2719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3182    3.5816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6516    2.7745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6516    3.6040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0409    4.6893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5002    3.2132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9168    4.5311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5101    5.0634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1345    0.5136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2897    8.4164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4142    8.4638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6024    6.8575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6471   12.7828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1054   13.2705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9160   11.9550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5406   10.4950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
 26  2  1  1  0  0  0
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 35 91  1  0  0  0  0
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 36 89  1  0  0  0  0
 36 90  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68638832

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
689

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7MAIAAAAAAAAAAAAAAAAAAeIAAAAwYIAAAAAAAGCAAAAAHgAQiCAADxThgAYCAALAARCAAiBCAAAAAAAgAAAACIAIAAgAAAIAgQAEAAAE0ACIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxyphosphonamidous acid;pyrrolidine

> <PUBCHEM_IUPAC_CAS_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxyphosphonamidous acid;pyrrolidine

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxyphosphonamidous acid;pyrrolidine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxyphosphonamidous acid;pyrrolidine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxyphosphonamidous acid;pyrrolidine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H48NO2P.C4H9N/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(30-31(28)29)13-15-26(20,4)25(22)14-16-27(23,24)5;1-2-4-5-3-1/h9,18-19,21-25,29H,6-8,10-17,28H2,1-5H3;5H,1-4H2/t19-,21+,22+,23-,24+,25+,26+,27-,31?;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
KLHIVTLDMLXLCT-NDXLUSMYSA-N

> <PUBCHEM_EXACT_MASS>
520.416

> <PUBCHEM_MOLECULAR_FORMULA>
C31H57N2O2P

> <PUBCHEM_MOLECULAR_WEIGHT>
520.783

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OP(N)O)C)C.C1CCNC1

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OP(N)O)C)C.C1CCNC1

> <PUBCHEM_CACTVS_TPSA>
67.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
520.416

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  4  3
10  40  6
12  22  5
17  27  6
26  2  5
6  18  5
7  37  6
8  38  5
9  39  6

$$$$
57376154
  -OEChem-03091715332D

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   12.4127    4.3245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3653    3.4490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
 26  2  1  1  0  0  0
  3 78  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  1  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 33  1  6  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 34  1  1  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 35  1  6  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 10 36  1  6  0  0  0
 11 14  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 22  1  1  0  0  0
 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 21  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 25  1  0  0  0  0
 17 27  1  6  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 23 26  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 24 26  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 25 28  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 26 63  1  0  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 28 29  1  0  0  0  0
 28 67  1  0  0  0  0
 28 68  1  0  0  0  0
 29 30  1  0  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 71  1  0  0  0  0
 31 72  1  0  0  0  0
 31 73  1  0  0  0  0
 31 74  1  0  0  0  0
 32 75  1  0  0  0  0
 32 76  1  0  0  0  0
 32 77  1  0  0  0  0
M  CHG  1   4  -1
M  END
> <PUBCHEM_COMPOUND_CID>
57376154

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
755

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAIAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACCAADxSggAICAAAAARCAQiBCAIAAAAAgAAAACAAAAAgAAAIAAQAAAAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen phosphate

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H47O4P/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-32(28,29)30)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3,(H2,28,29,30)/p-1/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
AVTXVDFKYBVTKR-DPAQBDIFSA-M

> <PUBCHEM_XLOGP3_AA>
7.4

> <PUBCHEM_EXACT_MASS>
465.313

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O4P-

> <PUBCHEM_MOLECULAR_WEIGHT>
465.635

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OP(=O)(O)[O-])C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OP(=O)(O)[O-])C)C

> <PUBCHEM_CACTVS_TPSA>
69.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
465.313

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  36  6
12  22  5
17  27  6
26  2  5
6  18  5
7  33  6
8  34  5
9  35  6

$$$$
57376126
  -OEChem-03091715332D

 85 89  0     1  0  0  0  0  0999 V2000
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    4.7359   -2.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.1498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9892   -0.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9892   -1.6074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1232   -2.1074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2572   -1.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9354   -0.3027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1232   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3471   -2.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9354   -1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2572   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5190   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1392   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2461    0.6478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9892    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3391   -3.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4203   -1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2412   -3.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3549   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4037   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4724   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2246    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -3.1631    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.5782    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5353    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5138    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8244    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -3.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8641   -3.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8029    3.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1566    3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033   -2.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0792   -2.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8626   -2.5267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9933   -1.1824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7751   -0.1708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5217    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7246    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4728   -2.2214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9799   -1.5222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9799   -0.6927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7484   -3.0334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4387    1.2371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9892    1.0126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3692    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8285   -1.0835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0304   -1.0682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3596   -0.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8047   -4.1785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8608   -2.1795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2452    0.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8384    0.7667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0397    1.8062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5147    2.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5343    1.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1276    1.9234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2178    2.8334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4637   -4.1265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2608   -4.1296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6180    4.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7425    4.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6951    3.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9308    2.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4096    3.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6751    3.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4182   -2.9316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8900   -3.7561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9798   -1.8851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0299   -1.8814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 29  1  0  0  0  0
  2 29  2  0  0  0  0
  3 30  1  0  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  1  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 35  1  6  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 36  1  1  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 37  1  6  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 38  1  6  0  0  0
  9 12  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 20  1  1  0  0  0
 11 13  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 19  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 23  1  0  0  0  0
 15 25  1  6  0  0  0
 15 49  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 17 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 24  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 22 24  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 23 26  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 24 65  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 26 27  1  0  0  0  0
 26 69  1  0  0  0  0
 26 70  1  0  0  0  0
 27 28  1  0  0  0  0
 27 71  1  0  0  0  0
 27 72  1  0  0  0  0
 28 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 73  1  0  0  0  0
 29 30  1  0  0  0  0
 30 74  1  0  0  0  0
 30 75  1  0  0  0  0
 31 79  1  0  0  0  0
 31 80  1  0  0  0  0
 31 81  1  0  0  0  0
 32 76  1  0  0  0  0
 32 77  1  0  0  0  0
 32 78  1  0  0  0  0
 33 34  1  0  0  0  0
 33 84  1  0  0  0  0
 33 85  1  0  0  0  0
 34 82  1  0  0  0  0
 34 83  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57376126

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
784

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6MAAAAAAAAAAAAAAAFgAAAYAAAAAwYIAAAAAAAGCAAAAAHgAAAAAADxThgAYCCAMABACIAiDSCAAAAAAgAAAACACIAAgCAAIAASADAAAEwACYAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(aziridin-1-yl)acetate

> <PUBCHEM_IUPAC_CAS_NAME>
2-(1-aziridinyl)acetic acid [(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(aziridin-1-yl)acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(aziridin-1-yl)ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-ethyleniminoacetic acid [(8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C31H51NO2/c1-21(2)7-6-8-22(3)26-11-12-27-25-10-9-23-19-24(34-29(33)20-32-17-18-32)13-15-30(23,4)28(25)14-16-31(26,27)5/h9,21-22,24-28H,6-8,10-20H2,1-5H3/t22-,24?,25+,26-,27+,28+,30+,31-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XIJABZYAHORBCS-NRDBOTLNSA-N

> <PUBCHEM_XLOGP3_AA>
9

> <PUBCHEM_EXACT_MASS>
469.392

> <PUBCHEM_MOLECULAR_FORMULA>
C31H51NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
469.754

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CN5CC5)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCC(C4)OC(=O)CN5CC5)C)C

> <PUBCHEM_CACTVS_TPSA>
29.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
469.392

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
24  1  3
10  20  5
15  25  6
4  16  5
5  35  6
6  36  5
7  37  6
8  38  6

$$$$
57332228
  -OEChem-03091715332D

 75 78  0     1  0  0  0  0  0999 V2000
    4.3472   -4.0839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -3.0380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.0143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -0.9857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -1.4857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -0.9857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750    0.3190    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628    0.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -1.4925    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -1.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968    0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -0.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -2.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    1.2696    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    1.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -2.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -0.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -0.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -3.0839    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4120   -1.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    1.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -2.5414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5179    2.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    2.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    2.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    3.5830    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.7425    3.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0962    4.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -1.8309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -1.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -0.5607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7148    0.4509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    0.9893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    0.9893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -1.8573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -1.5996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    0.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -0.0934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.9004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.0710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -3.1076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -2.4117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783    1.8589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    1.0143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.6343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    1.0143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -0.4618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -0.4464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -3.6750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -0.4974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993    0.1274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -0.4878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8070   -3.3949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -0.8711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -1.5578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848    0.8561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    1.3884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8686   -2.2283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    2.4279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    2.4753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    1.5998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    3.0460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    2.5136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8114   -4.3959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4739    2.0129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0672    2.5452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0281    4.3910    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   13.3492    3.9171    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   12.6147    4.3959    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   12.8704    3.1826    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   11.5577    4.7414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6821    4.7888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6347    3.9133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 20  1  1  1  0  0  0
  1 65  1  0  0  0  0
 23  2  1  1  0  0  0
  2 66  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 30  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 31  1  1  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 32  1  6  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 33  1  6  0  0  0
  8 11  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  1  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 18  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  6  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 23  1  0  0  0  0
 20 54  1  0  0  0  0
 21 23  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 25  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 23 59  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 26  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 26 27  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
M  ISO  4  69   2  70   2  71   2  72   2
M  END
> <PUBCHEM_COMPOUND_CID>
57332228

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
624

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgBFAIAAQAAUAAEwAAJEAOAwPAPgAAAAAAAAADAAAYAACCAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,4R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(1R)-5,6,6,6-tetradeuterio-1,5-dimethyl-hexyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,4R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6,7,7,7-tetradeuterio-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol

> <PUBCHEM_IUPAC_NAME>
(3S,4R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6,7,7,7-tetradeuterio-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,4R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6,7,7,7-tetradeuterio-6-methyl-heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,4R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(1R)-5,6,6,6-tetradeuterio-1,5-dimethyl-hexyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(29)24(28)14-16-27(23,5)22(19)13-15-26(20,21)4/h10,17-22,24-25,28-29H,6-9,11-16H2,1-5H3/t18-,19+,20-,21+,22+,24+,25-,26-,27-/m1/s1/i1D3,17D/t17?,18-,19+,20-,21+,22+,24+,25-,26-,27-

> <PUBCHEM_IUPAC_INCHIKEY>
CZDKQKOAHAICSF-LIDHSRKFSA-N

> <PUBCHEM_XLOGP3_AA>
7.4

> <PUBCHEM_EXACT_MASS>
406.375

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O2

> <PUBCHEM_MOLECULAR_WEIGHT>
406.687

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4O)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
[2H]C([2H])([2H])C([2H])(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H]([C@@H]4O)O)C)C

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
406.375

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
4

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
20  1  5
14  24  6
23  2  5
27  69  3
3  15  5
4  30  6
5  31  5
6  32  6
7  33  6
9  19  5

$$$$
57179875
  -OEChem-03091715332D

 80 83  0     1  0  0  0  0  0999 V2000
    2.0000   -0.9896    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4900   -3.5973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4966   -1.8614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4900   -3.5935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5184   -0.1776    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5184   -1.1776    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6524   -1.6776    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7864   -1.1776    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4647    0.1272    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6524    0.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8764   -1.6844    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4647   -1.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7864   -0.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0483   -0.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6685   -2.7191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7753    1.0777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5184    0.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8684   -2.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7979   -4.1355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6568    2.3533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7470    3.2633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9388    3.7252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1473    4.5495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6020   -2.4686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
 24  2  1  1  0  0  0
  2 69  1  0  0  0  0
  3 28  1  0  0  0  0
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  6  7  1  0  0  0  0
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  7 15  1  0  0  0  0
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  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 36  1  6  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 37  1  6  0  0  0
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 15 47  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  6  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 20  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 24  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 24  1  0  0  0  0
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 23 61  1  0  0  0  0
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 25 27  1  0  0  0  0
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 29 30  1  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 72  1  0  0  0  0
 31 73  1  0  0  0  0
 31 74  1  0  0  0  0
 31 75  1  0  0  0  0
 32 76  1  0  0  0  0
 32 77  1  0  0  0  0
 32 78  1  0  0  0  0
 33 79  1  0  0  0  0
 33 80  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57179875

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
762

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAEAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgIACAAAD0SAgEICCAAABgCIAiDSCAIAAAAgAAAACAFAAAgBABIAAQAAQAAEwAALAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
chloromethyl (3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3-carboxylic acid chloromethyl ester

> <PUBCHEM_IUPAC_NAME>
chloromethyl (3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
chloromethyl (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-oxidanyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3-carboxylic acid chloromethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H47ClO3/c1-19(2)7-6-8-20(3)23-11-12-24-22-10-9-21-17-29(32,26(31)33-18-30)16-15-27(21,4)25(22)13-14-28(23,24)5/h9,19-20,22-25,32H,6-8,10-18H2,1-5H3/t20-,22+,23-,24+,25+,27+,28-,29+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BGSHDVRZTMUIQX-RZCWUSSWSA-N

> <PUBCHEM_XLOGP3_AA>
8.9

> <PUBCHEM_EXACT_MASS>
478.321

> <PUBCHEM_MOLECULAR_FORMULA>
C29H47ClO3

> <PUBCHEM_MOLECULAR_WEIGHT>
479.142

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)(C(=O)OCCl)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@](C4)(C(=O)OCCl)O)C)C

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
478.321

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  21  5
16  26  6
24  2  5
5  17  5
6  34  6
7  35  5
8  36  6
9  37  6

$$$$
16729328
  -OEChem-03091715332D

441469  0     1  0  0  0  0  0999 V2000
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   19.3610   31.7880    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   21.1280   28.5233    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   20.3006   23.7741    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   16.2177   21.2110    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   16.6971   17.8878    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   19.8597   15.9440    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   21.5179   11.4173    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   19.2634    7.1562    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   14.5883    5.9803    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   24.9653   38.7083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2333   38.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1051   40.2117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7878   39.5609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2902   37.5324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4730   42.0384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8668   35.5778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.6783   44.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6019   34.3264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7763   32.5993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5497   31.2034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9456   30.9768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1722   32.3727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3028   28.7278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2363   29.5174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3002   26.6271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0196   27.5292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1338   28.6317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1221   28.4150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8361   26.6405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7723   25.6256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1119   24.3587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4893   23.1894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8853   22.9628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7160   24.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4459   25.0394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2475   20.6131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1950   20.9994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2003   21.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2403   21.4227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0060   20.2337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4293   22.1884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9075   17.7310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9045   19.2066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7851   18.2980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2868   16.9758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1768   15.2084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1863    8.1533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7326   14.2567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2851    4.4754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2629   15.0289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1076   10.5054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3112    6.8508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4565   16.8591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9281   12.3293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2157    7.4615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2723    5.6567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6091   17.4775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4524    5.4770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5386   17.9788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7242    6.4836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1074   18.7998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
16729328

> <PUBCHEM_COMPOUND_CANONICALIZED>
0

> <PUBCHEM_CACTVS_COMPLEXITY>
10500

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
81

> <PUBCHEM_CACTVS_HBOND_DONOR>
27

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
70

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB//gOAAAAAAAAAAAAAAAAAAeLFixIwYIECAAAAAGCB/gAAHgAQCCAADxzhlgYHuBfNlxCoQyd3fICAgC23EKABWYGoVEiRWApAySA+QIgPxyLPAOOw8PIPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C133H181N29O72P10.C5H5N5O/c1-58(2)14-13-15-59(3)70-18-19-71-69-17-16-67-26-68(20-23-132(67,11)72(69)21-24-133(70,71)12)213-131(181)224-74-27-95(153-37-60(4)111(164)146-124(153)174)215-86(74)46-204-235(182,183)225-73-22-25-202-85(73)45-203-236(184,185)227-76-29-96(154-38-61(5)112(165)147-125(154)175)216-87(76)47-210-243(198,199)234-83-36-104(162-57-139-107-110(162)142-123(136)145-120(107)173)223-94(83)54-212-242(196,197)232-81-34-101(159-43-66(10)117(170)152-130(159)180)220-91(81)51-209-240(192,193)230-79-32-99(157-41-64(8)115(168)150-128(157)178)218-89(79)49-207-238(188,189)228-77-30-97(155-39-62(6)113(166)148-126(155)176)217-88(77)48-206-239(190,191)229-78-31-98(156-40-63(7)114(167)149-127(156)177)219-90(78)50-208-241(194,195)231-80-33-100(158-42-65(9)116(169)151-129(158)179)221-92(80)52-211-244(200,201)233-82-35-103(161-56-138-106-109(161)141-122(135)144-119(106)172)222-93(82)53-205-237(186,187)226-75-28-102(214-84(75)44-163)160-55-137-105-108(160)140-121(134)143-118(105)171;6-5-9-3-2(4(11)10-5)7-1-8-3/h16,37-43,55-59,68-104,163H,13-15,17-36,44-54H2,1-12H3,(H,182,183)(H,184,185)(H,186,187)(H,188,189)(H,190,191)(H,192,193)(H,194,195)(H,196,197)(H,198,199)(H,200,201)(H,146,164,174)(H,147,165,175)(H,148,166,176)(H,149,167,177)(H,150,168,178)(H,151,169,179)(H,152,170,180)(H3,134,140,143,171)(H3,135,141,144,172)(H3,136,142,145,173);1H,(H4,6,7,8,9,10,11)/t59-,68+,69+,70-,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+,82+,83+,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,132+,133-;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
AVWNZSKUQUVXFZ-QFWTUKHGSA-N

> <PUBCHEM_EXACT_MASS>
3797.93

> <PUBCHEM_MOLECULAR_FORMULA>
C138H186N34O73P10

> <PUBCHEM_MOLECULAR_WEIGHT>
3798.909

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OC3CCOC3COP(=O)(O)OC4CC(OC4COP(=O)(O)OC5CC(OC5COP(=O)(O)OC6CC(OC6COP(=O)(O)OC7CC(OC7COP(=O)(O)OC8CC(OC8COP(=O)(O)OC9CC(OC9COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1CO)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)OC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C.C1=NC2=C(N1)N=C(NC2=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O[C@H]3CCO[C@@H]3COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O[C@H]5C[C@@H](O[C@@H]5COP(=O)(O)O[C@H]6C[C@@H](O[C@@H]6COP(=O)(O)O[C@H]7C[C@@H](O[C@@H]7COP(=O)(O)O[C@H]8C[C@@H](O[C@@H]8COP(=O)(O)O[C@H]9C[C@@H](O[C@@H]9COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1CO)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)OC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C.C1=NC2=C(N1)N=C(NC2=O)N

> <PUBCHEM_CACTVS_TPSA>
1410

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
3796.926

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
255

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
40

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1001

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
213  100  6
100  231  8
100  233  8
222  101  6
101  238  8
101  239  8
102  228  8
102  234  8
103  227  8
103  240  8
104  232  8
104  241  8
105  233  8
105  242  8
106  224  8
106  248  8
107  239  8
107  244  8
108  243  8
108  248  8
109  238  8
109  250  8
138  11  5
110  249  8
110  250  8
113  252  8
113  255  8
114  253  8
114  254  8
115  252  8
115  254  8
116  251  8
116  255  8
118  130  5
119  256  6
146  12  6
120  257  5
121  258  6
122  259  6
124  134  5
129  139  6
147  150  5
151  153  8
153  154  8
157  160  5
162  165  5
166  168  8
168  169  8
156  17  6
172  175  6
176  178  8
178  179  8
182  185  6
186  188  8
188  189  8
192  195  5
197  214  5
201  218  8
204  216  6
205  215  6
207  217  6
218  223  8
221  230  6
224  234  8
225  235  8
229  236  8
161  23  6
231  237  8
234  243  8
235  240  8
236  241  8
237  242  8
238  244  8
244  249  8
251  252  8
251  253  8
171  29  5
181  35  5
191  42  6
196  48  6
200  53  5
199  54  5
202  55  5
219  63  5
149  84  5
84  151  8
84  152  8
85  152  8
85  154  8
164  86  5
86  166  8
86  167  8
87  167  8
87  169  8
174  88  6
88  176  8
88  177  8
89  177  8
89  178  8
90  176  8
90  180  8
91  179  8
91  180  8
184  93  6
93  186  8
93  187  8
94  187  8
94  189  8
194  95  5
95  201  8
95  203  8
206  96  5
96  225  8
96  227  8
212  97  6
97  224  8
97  228  8
98  203  8
98  223  8
211  99  6
99  229  8
99  232  8

$$$$
14463235
  -OEChem-03091715332D

 92 96  0     1  0  0  0  0  0999 V2000
   10.8828   -2.9168    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4679   -2.9377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0342   -4.4267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6077   -1.4344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8610    0.1146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8610   -0.8854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9950   -1.3854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1290   -0.8854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8072    0.4194    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9950    0.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2190   -1.3922    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8072   -1.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1290    0.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3908   -0.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0110   -2.4269    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1179    1.3699    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8610    1.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2109   -2.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2921   -0.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1130   -2.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2267   -0.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2755   -2.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3442   -1.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0964    1.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3359   -2.4410    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4501    2.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4071    2.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8944   -3.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3856    2.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6962    3.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7661   -4.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6038   -2.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6747    3.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0284    4.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359   -2.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -2.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038   -2.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -4.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9510   -1.7306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7344   -1.8047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8651   -0.4604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6469    0.5512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3935    1.0896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5965    1.0896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5562   -1.7570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3446   -1.4993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9169    0.6972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5184    0.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8517   -0.8001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8517    0.0294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0170   -3.0468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3105    1.9592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4810    1.1146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8610    1.7346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2410    1.1146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7003   -0.3615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9022   -0.3461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1154   -3.5746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8466   -0.3970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2314    0.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6067   -0.3875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8782   -3.4595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6765   -3.4564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1397   -0.7708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7326   -1.4574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1170    0.9564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7102    1.4888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3347   -3.0610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9115    2.5282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0360    2.5757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9886    1.7001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3865    3.1463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7932    2.6140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4061    2.1132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9994    2.6455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0896    3.5555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4623   -4.9472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3066   -4.7105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0699   -3.8662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8026    3.2829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2814    4.0174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4899    4.8417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6143    4.8891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5669    4.0136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5469    4.4963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742   -1.8077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678   -4.2431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681   -2.6123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8617   -5.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -4.2323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 15  1  1  1  0  0  0
  1 28  1  0  0  0  0
 25  2  1  1  0  0  0
  2 32  1  0  0  0  0
  3 28  2  0  0  0  0
  4 32  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  1  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 41  1  6  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 42  1  1  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 43  1  6  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 44  1  6  0  0  0
 10 13  1  0  0  0  0
 10 45  1  0  0  0  0
 10 46  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 21  1  1  0  0  0
 12 14  1  0  0  0  0
 12 47  1  0  0  0  0
 12 48  1  0  0  0  0
 13 49  1  0  0  0  0
 13 50  1  0  0  0  0
 14 51  1  0  0  0  0
 14 52  1  0  0  0  0
 15 20  1  0  0  0  0
 15 53  1  0  0  0  0
 16 24  1  0  0  0  0
 16 26  1  6  0  0  0
 16 54  1  0  0  0  0
 17 55  1  0  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
 18 20  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 58  1  0  0  0  0
 19 59  1  0  0  0  0
 20 60  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
 21 63  1  0  0  0  0
 22 25  1  0  0  0  0
 22 64  1  0  0  0  0
 22 65  1  0  0  0  0
 23 25  1  0  0  0  0
 23 66  1  0  0  0  0
 23 67  1  0  0  0  0
 24 27  1  0  0  0  0
 24 68  1  0  0  0  0
 24 69  1  0  0  0  0
 25 70  1  0  0  0  0
 26 71  1  0  0  0  0
 26 72  1  0  0  0  0
 26 73  1  0  0  0  0
 27 29  1  0  0  0  0
 27 74  1  0  0  0  0
 27 75  1  0  0  0  0
 28 31  1  0  0  0  0
 29 30  1  0  0  0  0
 29 76  1  0  0  0  0
 29 77  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  1  0  0  0  0
 30 78  1  0  0  0  0
 31 79  1  0  0  0  0
 31 80  1  0  0  0  0
 31 81  1  0  0  0  0
 32 35  1  0  0  0  0
 33 82  1  0  0  0  0
 33 83  1  0  0  0  0
 33 87  1  0  0  0  0
 34 84  1  0  0  0  0
 34 85  1  0  0  0  0
 34 86  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 88  1  0  0  0  0
 37 39  2  0  0  0  0
 37 89  1  0  0  0  0
 38 40  2  0  0  0  0
 38 90  1  0  0  0  0
 39 40  1  0  0  0  0
 39 91  1  0  0  0  0
 40 92  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14463235

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
950

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MABAAAAAAAAAAAAAAAAAAYAAAAAwYMEAAAAAAGCBAAAAGgQAAAAADxSk2AKyCIAABAiIAiDSCAACAAAkABAIiAEACMgIJjKgNRiCMQAkwAEoqYeIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,7R,8S,9S,10R,13R,14S,17R)-7-acetylsulfanyl-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
benzoic acid [(3S,7R,8S,9S,10R,13R,14S,17R)-7-(acetylthio)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,7R,8S,9S,10R,13R,14S,17R)-7-acetylsulfanyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,7R,8S,9S,10R,13R,14S,17R)-7-ethanoylsulfanyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
benzoic acid [(3S,7R,8S,9S,10R,13R,14S,17R)-7-(acetylthio)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C36H52O3S/c1-23(2)11-10-12-24(3)29-15-16-30-33-31(18-20-36(29,30)6)35(5)19-17-28(21-27(35)22-32(33)40-25(4)37)39-34(38)26-13-8-7-9-14-26/h7-9,13-14,22-24,28-33H,10-12,15-21H2,1-6H3/t24-,28+,29-,30+,31+,32+,33+,35+,36-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LNGNOVSZMSQNMY-HWIWFLBESA-N

> <PUBCHEM_XLOGP3_AA>
10.8

> <PUBCHEM_EXACT_MASS>
564.364

> <PUBCHEM_MOLECULAR_FORMULA>
C36H52O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
564.869

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)OC(=O)C5=CC=CC=C5)C)SC(=O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C=C4[C@@]3(CC[C@@H](C4)OC(=O)C5=CC=CC=C5)C)SC(=O)C)C

> <PUBCHEM_CACTVS_TPSA>
68.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
564.364

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  1  5
11  21  5
16  26  6
25  2  5
35  36  8
35  37  8
36  38  8
37  39  8
38  40  8
39  40  8
5  17  5
6  41  6
7  42  5
8  43  6
9  44  6

$$$$
6427831
  -OEChem-03091715332D

101104  0     1  0  0  0  0  0999 V2000
    9.1546   -3.6722    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -2.1898    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    9.1430   -2.6723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7282   -2.6932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2552   -1.1408    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.1213   -0.6409    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.1213    0.3591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3892   -0.6409    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4792   -1.1477    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0675    0.6639    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4712   -2.1893    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2552    0.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3892    0.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2713   -2.1824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0675   -0.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3733   -2.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6511   -0.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5524   -0.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1213    1.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5358   -2.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3781    1.6144    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4869   -0.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6045   -1.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -2.1965    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3567    1.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7103    2.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6673    2.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1662   -4.6722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1545   -3.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1547   -3.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6458    2.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3608   -3.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3674   -1.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9565    3.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9350    4.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2886    4.6722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9946   -1.5602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2112   -1.4861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1253   -0.2159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9072    0.7958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4745   -3.0393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6538    1.3341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8567    1.3341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1772    0.9418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7786    0.2515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2773   -2.8023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8164   -1.5125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6049   -1.2548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9760   -3.1861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7742   -3.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1120   -0.5556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1120    0.2739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9606   -0.1170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1625   -0.1016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7413    1.3592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1213    1.9792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5013    1.3592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1385   -3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9367   -3.2119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6422    2.4223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1069   -0.1525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4917    0.4723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8669   -0.1429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3999   -0.5263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9928   -1.2129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5949   -2.8165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3772    1.2010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9705    1.7333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1718    2.7728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2962    2.8202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2488    1.9446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6468    3.3908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0535    2.8585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5462   -4.6794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1733   -5.2921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7861   -4.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1617   -4.2806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7745   -3.6535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1474   -3.0407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1475   -3.0638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5347   -3.6910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1618   -4.3038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6664    2.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2596    2.8900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -1.1508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.3744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -2.2222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8250   -2.7419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0487   -3.5897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8965   -3.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9032   -1.6378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6795   -0.7900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8317   -1.0137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3705    3.4664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0628    3.5274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5417    4.2620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8071    4.7408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7501    5.0862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8746    5.1336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8272    4.2581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  2  4  1  0  0  0  0
  2 32  1  0  0  0  0
  2 33  1  0  0  0  0
  2 34  1  0  0  0  0
 14  3  1  6  0  0  0
 24  4  1  6  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 38  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 39  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  1  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 40  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
  9 22  1  1  0  0  0
 10 17  1  0  0  0  0
 10 21  1  0  0  0  0
 10 41  1  0  0  0  0
 11 16  1  0  0  0  0
 11 20  1  0  0  0  0
 11 42  1  0  0  0  0
 12 13  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 16  1  0  0  0  0
 14 47  1  0  0  0  0
 15 17  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 18 23  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 20 24  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 61  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 22 64  1  0  0  0  0
 23 24  1  0  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 24 67  1  0  0  0  0
 25 27  1  0  0  0  0
 25 68  1  0  0  0  0
 25 69  1  0  0  0  0
 26 70  1  0  0  0  0
 26 71  1  0  0  0  0
 26 72  1  0  0  0  0
 27 31  1  0  0  0  0
 27 73  1  0  0  0  0
 27 74  1  0  0  0  0
 28 75  1  0  0  0  0
 28 76  1  0  0  0  0
 28 77  1  0  0  0  0
 29 78  1  0  0  0  0
 29 79  1  0  0  0  0
 29 80  1  0  0  0  0
 30 81  1  0  0  0  0
 30 82  1  0  0  0  0
 30 83  1  0  0  0  0
 31 35  1  0  0  0  0
 31 84  1  0  0  0  0
 31 85  1  0  0  0  0
 32 86  1  0  0  0  0
 32 87  1  0  0  0  0
 32 88  1  0  0  0  0
 33 89  1  0  0  0  0
 33 90  1  0  0  0  0
 33 91  1  0  0  0  0
 34 92  1  0  0  0  0
 34 93  1  0  0  0  0
 34 94  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 95  1  0  0  0  0
 36 96  1  0  0  0  0
 36 97  1  0  0  0  0
 36 98  1  0  0  0  0
 37 99  1  0  0  0  0
 37100  1  0  0  0  0
 37101  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6427831

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
769

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAwAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDAAAAAGhAAAEAADxSggAJCAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAEAAAAAAGA4PQPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3R,7R,10S,13R)-17-(1,5-dimethylhexyl)-10,13-dimethyl-3-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy-trimethyl-silane

> <PUBCHEM_IUPAC_CAS_NAME>
[(3R,7R,10S,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy-trimethylsilane

> <PUBCHEM_IUPAC_NAME>
[(3R,7R,10S,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy-trimethylsilane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3R,7R,10S,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy-trimethyl-silane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(3R,7R,10S,13R)-17-(1,5-dimethylhexyl)-10,13-dimethyl-3-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy-trimethyl-silane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C33H64O2Si2/c1-23(2)13-12-14-24(3)27-15-16-28-31-29(18-20-33(27,28)5)32(4)19-17-26(34-36(6,7)8)21-25(32)22-30(31)35-37(9,10)11/h23-31H,12-22H2,1-11H3/t24?,25?,26-,27?,28?,29?,30-,31?,32+,33-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SABSXFHUKZVEMF-JIDDVWEBSA-N

> <PUBCHEM_EXACT_MASS>
548.444

> <PUBCHEM_MOLECULAR_FORMULA>
C33H64O2Si2

> <PUBCHEM_MOLECULAR_WEIGHT>
549.043

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O[Si](C)(C)C)C)O[Si](C)(C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCCC(C)C1CCC2[C@@]1(CCC3C2[C@@H](CC4[C@@]3(CC[C@H](C4)O[Si](C)(C)C)C)O[Si](C)(C)C)C

> <PUBCHEM_CACTVS_TPSA>
18.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
548.444

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
6

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  41  3
11  42  3
21  61  3
14  3  6
24  4  6
5  38  3
6  39  3
7  19  5
8  40  3
9  22  5

$$$$
102276261
  -OEChem-03091715332D

 84 87  0     1  0  0  0  0  0999 V2000
    2.0000   -0.9858    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.4900   -3.5973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4900   -3.5935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4966   -1.8614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5184   -0.1776    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5184   -1.1776    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6524   -1.6776    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7864   -1.1776    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4647    0.1272    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6524    0.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8764   -1.6844    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4647   -1.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7864   -0.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0483   -0.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6685   -2.7191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7753    1.0777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5184    0.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8684   -2.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9495   -1.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7704   -3.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8841   -0.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -3.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0017   -1.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9933   -2.7332    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7538    1.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1075    1.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0645    2.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9933   -2.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0430    2.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3537    3.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4966   -1.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3322    3.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6858    4.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6084   -2.0228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3918   -2.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5225   -0.7526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3044    0.2590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0509    0.7974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2539    0.7974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2136   -2.0492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0020   -1.7915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5743    0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1758   -0.2852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5091   -1.0923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5091   -0.2628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8865   -3.2995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2776   -2.6036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9679    1.6670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1384    0.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5184    1.4424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8984    0.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3578   -0.6537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5596   -0.6383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7728   -3.8668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5041   -0.6892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8889   -0.0645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.6797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5356   -3.7517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3339   -3.7486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7971   -1.0630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900   -1.7497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7744    0.6642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3676    1.1966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5689    2.2360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6934    2.2835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6460    1.4079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0439    2.8541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4507    2.3218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7979   -4.1355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0636    1.8210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6568    2.3533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8087   -1.3257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7677    2.9297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.0674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -2.4686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4600    2.9907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9388    3.7252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2043    4.2040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1473    4.5495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2717    4.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2243    3.7214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5834   -0.7798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8947   -0.3787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 34  1  0  0  0  0
 24  2  1  1  0  0  0
  2 70  1  0  0  0  0
  3 28  2  0  0  0  0
  4 28  1  0  0  0  0
  4 31  1  0  0  0  0
  4 73  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  1  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 35  1  6  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 36  1  1  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 37  1  6  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 38  1  6  0  0  0
 10 13  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 21  1  1  0  0  0
 12 14  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 20  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  6  0  0  0
 16 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 20  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 24  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 23 24  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 28  1  0  0  0  0
 25 27  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
 27 29  1  0  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 29 30  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 74  1  0  0  0  0
 31 34  1  0  0  0  0
 31 75  1  0  0  0  0
 31 76  1  0  0  0  0
 32 77  1  0  0  0  0
 32 78  1  0  0  0  0
 32 79  1  0  0  0  0
 33 80  1  0  0  0  0
 33 81  1  0  0  0  0
 33 82  1  0  0  0  0
 34 83  1  0  0  0  0
 34 84  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
102276261

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
780

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6MAAAEAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAHgBQCAABT0TBgAQCAALAAgCIAiFSEAIAAAAgAAAACIFIAAgCABIAgQAEQAAE1gCYAAOYyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,8S,9S,10R,13R,14S,17R)-N-(2-bromoethyl)-17-[(1R)-1,5-dimethylhexyl]-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,8S,9S,10R,13R,14S,17R)-N-(2-bromoethyl)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-N-(2-bromoethyl)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-N-(2-bromoethyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-oxidanyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,8S,9S,10R,13R,14S,17R)-N-(2-bromoethyl)-17-[(1R)-1,5-dimethylhexyl]-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H50BrNO2/c1-20(2)7-6-8-21(3)24-11-12-25-23-10-9-22-19-30(34,27(33)32-18-17-31)16-15-28(22,4)26(23)13-14-29(24,25)5/h9,20-21,23-26,34H,6-8,10-19H2,1-5H3,(H,32,33)/t21-,23+,24-,25+,26+,28+,29-,30+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BQAUIAKLYIDUKT-FYOLGDIGSA-N

> <PUBCHEM_XLOGP3_AA>
8.4

> <PUBCHEM_EXACT_MASS>
535.302

> <PUBCHEM_MOLECULAR_FORMULA>
C30H50BrNO2

> <PUBCHEM_MOLECULAR_WEIGHT>
536.639

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)(C(=O)NCCBr)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@](C4)(C(=O)NCCBr)O)C)C

> <PUBCHEM_CACTVS_TPSA>
49.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
535.302

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  21  5
16  26  6
24  2  5
5  17  5
6  35  6
7  36  5
8  37  6
9  38  6

$$$$
102265252
  -OEChem-03091715332D

104108  0     1  0  0  0  0  0999 V2000
   12.3961   -2.4510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5358   -0.9477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3359   -1.9277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4110    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8602   -4.9143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -3.9143    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   17.7892    0.6013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.7892   -0.3987    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9231   -0.8987    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0571   -0.3987    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.7354    0.9060    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9231    1.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1471   -0.9056    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.7354   -0.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0571    0.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3190    0.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9392   -1.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0460    1.8565    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.7892    1.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1391   -1.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2203   -0.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0412   -2.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1548    0.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2037   -2.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2724   -0.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0246    2.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2640   -1.9544    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.3782    2.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3352    3.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3137    3.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6244    4.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5320   -1.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6640   -2.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6029    4.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9565    4.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000   -1.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9320   -2.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0679   -1.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000   -2.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4679   -2.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6038   -1.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359   -2.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -3.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8791   -1.2439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6625   -1.3180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7932    0.0263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5751    1.0379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3217    1.5762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5246    1.5762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4844   -1.2704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2728   -1.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8451    1.1839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4465    0.4936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7799   -0.3134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7799    0.5160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1572   -2.5206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5483   -1.8247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2387    2.4459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4092    1.6013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7892    2.2213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1692    1.6013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6285    0.1252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8304    0.1406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0436   -3.0880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7748    0.0896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1596    0.7144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5348    0.0992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8064   -2.9729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6046   -2.9698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0678   -0.2841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6607   -0.9708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0451    1.4431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6384    1.9754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2628   -2.5744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8397    3.0149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9641    3.0623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9167    2.1868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3147    3.6329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7214    3.1006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3343    2.5998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9275    3.1321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0384    3.7085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2637   -2.9178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0607   -2.9208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7307    3.7696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2096    4.5041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4180    5.3284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4750    4.9829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5425    5.3758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4951    4.5002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2003   -1.4676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4033   -1.4646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5317   -2.9111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3287   -2.9142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4683   -1.4610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6712   -1.4579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7996   -2.9044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5967   -2.9075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6062   -1.3010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9998   -3.7364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2002   -2.1056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5937   -4.5410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 27  1  1  1  0  0  0
  1 32  1  0  0  0  0
  2 32  2  0  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 45  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  1  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 46  1  6  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 47  1  1  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 48  1  6  0  0  0
 11 16  1  0  0  0  0
 11 18  1  0  0  0  0
 11 49  1  6  0  0  0
 12 15  1  0  0  0  0
 12 50  1  0  0  0  0
 12 51  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 23  1  1  0  0  0
 14 16  1  0  0  0  0
 14 52  1  0  0  0  0
 14 53  1  0  0  0  0
 15 54  1  0  0  0  0
 15 55  1  0  0  0  0
 16 56  1  0  0  0  0
 16 57  1  0  0  0  0
 17 22  1  0  0  0  0
 17 58  1  0  0  0  0
 17 59  1  0  0  0  0
 18 26  1  0  0  0  0
 18 28  1  6  0  0  0
 18 60  1  0  0  0  0
 19 61  1  0  0  0  0
 19 62  1  0  0  0  0
 19 63  1  0  0  0  0
 20 22  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 64  1  0  0  0  0
 21 65  1  0  0  0  0
 22 66  1  0  0  0  0
 23 67  1  0  0  0  0
 23 68  1  0  0  0  0
 23 69  1  0  0  0  0
 24 27  1  0  0  0  0
 24 70  1  0  0  0  0
 24 71  1  0  0  0  0
 25 27  1  0  0  0  0
 25 72  1  0  0  0  0
 25 73  1  0  0  0  0
 26 29  1  0  0  0  0
 26 74  1  0  0  0  0
 26 75  1  0  0  0  0
 27 76  1  0  0  0  0
 28 77  1  0  0  0  0
 28 78  1  0  0  0  0
 28 79  1  0  0  0  0
 29 30  1  0  0  0  0
 29 80  1  0  0  0  0
 29 81  1  0  0  0  0
 30 31  1  0  0  0  0
 30 82  1  0  0  0  0
 30 83  1  0  0  0  0
 31 34  1  0  0  0  0
 31 35  1  0  0  0  0
 31 84  1  0  0  0  0
 32 33  1  0  0  0  0
 33 36  1  0  0  0  0
 33 85  1  0  0  0  0
 33 86  1  0  0  0  0
 34 87  1  0  0  0  0
 34 88  1  0  0  0  0
 34 90  1  0  0  0  0
 35 89  1  0  0  0  0
 35 91  1  0  0  0  0
 35 92  1  0  0  0  0
 36 37  1  0  0  0  0
 36 93  1  0  0  0  0
 36 94  1  0  0  0  0
 37 38  1  0  0  0  0
 37 95  1  0  0  0  0
 37 96  1  0  0  0  0
 38 39  1  0  0  0  0
 38 97  1  0  0  0  0
 38 98  1  0  0  0  0
 39 99  1  0  0  0  0
 39100  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41101  1  0  0  0  0
 42 44  2  0  0  0  0
 42102  1  0  0  0  0
 43 45  2  0  0  0  0
 43103  1  0  0  0  0
 44 45  1  0  0  0  0
 44104  1  0  0  0  0
M  CHG  2   4  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
102265252

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1030

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+OAAAAAAAAAAAAAAAAAAAAYAAAAAwYMEAAAAAAGCBAAAAHgAEAAAADxyhkAIyzoAQRACJAiTSSwCCCAAgIgAoiAEGbIoMJjKEsZuCOCDkwBEI6Ae4yPAPgEAAAAAAAADAgAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-(4-nitrophenoxy)hexanoate

> <PUBCHEM_IUPAC_CAS_NAME>
6-(4-nitrophenoxy)hexanoic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-(4-nitrophenoxy)hexanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-(4-nitrophenoxy)hexanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-(4-nitrophenoxy)hexanoic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C39H59NO5/c1-27(2)10-9-11-28(3)34-19-20-35-33-18-13-29-26-32(21-23-38(29,4)36(33)22-24-39(34,35)5)45-37(41)12-7-6-8-25-44-31-16-14-30(15-17-31)40(42)43/h13-17,27-28,32-36H,6-12,18-26H2,1-5H3/t28-,32+,33+,34-,35+,36+,38+,39-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RXQJNVTWQWEUPV-ZWBUGVOYSA-N

> <PUBCHEM_XLOGP3_AA>
11.6

> <PUBCHEM_EXACT_MASS>
621.439

> <PUBCHEM_MOLECULAR_FORMULA>
C39H59NO5

> <PUBCHEM_MOLECULAR_WEIGHT>
621.903

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CCCCCOC5=CC=C(C=C5)[N+](=O)[O-])C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)CCCCCOC5=CC=C(C=C5)[N+](=O)[O-])C)C

> <PUBCHEM_CACTVS_TPSA>
81.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
621.439

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
45

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
27  1  5
10  48  6
11  49  6
13  23  5
18  28  6
40  41  8
40  42  8
41  43  8
42  44  8
43  45  8
44  45  8
7  19  5
8  46  6
9  47  5

$$$$
86587670
  -OEChem-03091715332D

108109  0     1  0  0  0  0  0999 V2000
    1.4030    8.0092    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    4.8324    0.6369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7402   14.8015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8741   16.3015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    8.5092    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.9030    7.1432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1421   15.3015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2761   10.8015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    7.5092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2255    3.6893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2255    2.6893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3595    2.1893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4935    2.6893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1717    3.9940    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3595    4.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5835    2.1824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1717    2.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4935    3.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7553    3.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3755    1.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4824    4.9445    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2255    4.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5754    1.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6566    2.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4775    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5912    3.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6400    0.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7087    2.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4609    5.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7004    1.1336    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8145    5.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7716    6.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7501    6.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0607    7.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0392    7.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3929    8.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1421   13.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0081   13.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1421   12.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0081   14.8015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2761   11.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8741   15.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9030    8.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3155    1.8440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0989    1.7699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2296    3.1143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0114    4.1259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7580    4.6642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9610    4.6642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9207    1.8176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7091    2.0753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2814    4.2719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8829    3.5816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2162    2.7745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2162    3.6040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5936    0.5674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9847    1.2632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6750    5.5338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8455    4.6893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2255    5.3093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6055    4.6893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0648    3.2132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2667    3.2285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4799    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2112    3.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5960    3.8024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9712    3.1872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2427    0.1151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0410    0.1182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5042    2.8038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0971    2.1172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4815    4.5311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0747    5.0634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6992    0.5136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2760    6.1029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4005    6.1503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3531    5.2748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7510    6.7209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1577    6.1886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2967    0.9490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7706    5.6878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3639    6.2201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4541    7.1301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1671    6.8575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6459    7.5921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9114    8.0709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9788    8.4638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9300   13.8841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2202   13.2188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6187   13.9091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3542   11.7188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4712   14.4915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0640   12.3841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6655   11.6938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6052   14.9915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1421   15.9215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7391   10.4915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8130   10.4915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2771   15.1115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4399    9.1853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5930    9.4122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3660    8.5653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    6.8892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  9  1  0  0  0  0
  1 43  1  0  0  0  0
 30  2  1  1  0  0  0
  2 80  1  0  0  0  0
  3 42  1  0  0  0  0
  3103  1  0  0  0  0
  4 42  2  0  0  0  0
 40  7  1  6  0  0  0
  7 99  1  0  0  0  0
  7100  1  0  0  0  0
  8 41  1  0  0  0  0
  8101  1  0  0  0  0
  8102  1  0  0  0  0
  9107  1  0  0  0  0
  9108  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 22  1  1  0  0  0
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 13 18  1  0  0  0  0
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 14 21  1  0  0  0  0
 14 47  1  6  0  0  0
 15 18  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 26  1  1  0  0  0
 17 19  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 25  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 29  1  0  0  0  0
 21 31  1  6  0  0  0
 21 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 23 25  2  0  0  0  0
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 24 63  1  0  0  0  0
 25 64  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
 27 30  1  0  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 28 30  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 29 32  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 30 74  1  0  0  0  0
 31 75  1  0  0  0  0
 31 76  1  0  0  0  0
 31 77  1  0  0  0  0
 32 33  1  0  0  0  0
 32 78  1  0  0  0  0
 32 79  1  0  0  0  0
 33 34  1  0  0  0  0
 33 81  1  0  0  0  0
 33 82  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 83  1  0  0  0  0
 35 84  1  0  0  0  0
 35 85  1  0  0  0  0
 35 86  1  0  0  0  0
 36 87  1  0  0  0  0
 36 88  1  0  0  0  0
 36 89  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 90  1  0  0  0  0
 37 91  1  0  0  0  0
 38 40  1  0  0  0  0
 38 92  1  0  0  0  0
 38 93  1  0  0  0  0
 39 41  1  0  0  0  0
 39 94  1  0  0  0  0
 39 95  1  0  0  0  0
 40 42  1  0  0  0  0
 40 96  1  0  0  0  0
 41 97  1  0  0  0  0
 41 98  1  0  0  0  0
 43104  1  0  0  0  0
 43105  1  0  0  0  0
 43106  1  0  0  0  0
M  CHG  1   5  -1
M  END
> <PUBCHEM_COMPOUND_CID>
86587670

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
759

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/OAIAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAHggQiCAADzzhgAYCCABAAhCIQiDSCIAAAAAgAAAACIGAAAgCEBIAgQAAQAAE0AAIAAOYyPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
amino(methyl)phosphinate;(2S)-2,6-diaminohexanoic acid;(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
amino(methyl)phosphinate;(2S)-2,6-diaminohexanoic acid;(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
amino(methyl)phosphinate;(2S)-2,6-diaminohexanoic acid;(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
azanyl(methyl)phosphinate;(2S)-2,6-bis(azanyl)hexanoic acid;(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
amino(methyl)phosphinate;(2S)-2,6-diaminohexanoic acid;(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O.C6H14N2O2.CH6NO2P/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5;7-4-2-1-3-5(8)6(9)10;1-5(2,3)4/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3;5H,1-4,7-8H2,(H,9,10);1H3,(H3,2,3,4)/p-1/t19-,21+,22+,23-,24+,25+,26+,27-;5-;/m10./s1

> <PUBCHEM_IUPAC_INCHIKEY>
PSJHFDMUZINNLS-FNDBMJSRSA-M

> <PUBCHEM_EXACT_MASS>
626.466

> <PUBCHEM_MOLECULAR_FORMULA>
C34H65N3O5P-

> <PUBCHEM_MOLECULAR_WEIGHT>
626.884

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C.CP(=O)(N)[O-].C(CCN)CC(C(=O)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C.CP(=O)(N)[O-].C(CCN)C[C@@H](C(=O)O)N

> <PUBCHEM_CACTVS_TPSA>
176

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
626.466

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
43

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  22  5
11  44  6
12  45  5
13  46  6
14  47  6
16  26  5
30  2  5
21  31  6
40  7  6

$$$$
71748930
  -OEChem-03091715332D

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    2.8004   -1.3653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848    1.0486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    1.5810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -2.9689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    2.6204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    2.6678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    1.7923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    3.2385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    2.7062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4739    2.2054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0672    2.7377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1747    3.9682    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    2.8669   -5.3970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4893   -6.0147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1069   -5.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3039    3.2723    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   12.5219    2.8756    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   13.0971    3.9528    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   11.7103    5.3947    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   12.3505    4.7956    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   11.1112    4.7544    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
 21  1  1  6  0  0  0
  1 28  1  0  0  0  0
 24  2  1  1  0  0  0
  2 68  1  0  0  0  0
  3 28  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  1  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 33  1  6  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 34  1  1  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 35  1  6  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 36  1  6  0  0  0
  9 12  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 20  1  1  0  0  0
 11 13  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 19  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 23  1  0  0  0  0
 15 25  1  6  0  0  0
 15 47  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 24  1  0  0  0  0
 21 57  1  0  0  0  0
 22 24  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 26  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 26 27  1  0  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
 27 29  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 71  1  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
 31 78  1  0  0  0  0
 31 79  1  0  0  0  0
 31 80  1  0  0  0  0
 32 75  1  0  0  0  0
 32 76  1  0  0  0  0
 32 77  1  0  0  0  0
M  ISO  7  71   2  75   2  76   2  77   2  78   2  79   2  80   2
M  END
> <PUBCHEM_COMPOUND_CID>
71748930

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
726

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICCAAABgCIAiDSCAAAAAAgAAAACAAAAAgBFAIAIQACUAAEwAALIAOAwPAPgAAAAAAAAADAAAYAACCAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,4S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(1R)-5,6,6,6-tetradeuterio-1-methyl-5-(trideuteriomethyl)hexyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(3S,4S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6,7,7,7-tetradeuterio-6-(trideuteriomethyl)heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,4S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6,7,7,7-tetradeuterio-6-(trideuteriomethyl)heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,4S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxidanyl-17-[(2R)-6,7,7,7-tetradeuterio-6-(trideuteriomethyl)heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(3S,4S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(1R)-5,6,6,6-tetradeuterio-1-methyl-5-(trideuteriomethyl)hexyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H48O3/c1-18(2)8-7-9-19(3)22-12-13-23-21-10-11-25-27(32-20(4)30)26(31)15-17-29(25,6)24(21)14-16-28(22,23)5/h11,18-19,21-24,26-27,31H,7-10,12-17H2,1-6H3/t19-,21+,22-,23+,24+,26+,27+,28-,29-/m1/s1/i1D3,2D3,18D

> <PUBCHEM_IUPAC_INCHIKEY>
CPAJTVKFJMIGFR-MPWLWQIPSA-N

> <PUBCHEM_XLOGP3_AA>
8

> <PUBCHEM_EXACT_MASS>
451.404

> <PUBCHEM_MOLECULAR_FORMULA>
C29H48O3

> <PUBCHEM_MOLECULAR_WEIGHT>
451.743

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4OC(=O)C)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
[2H]C([2H])([2H])C([2H])(CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H]([C@H]4OC(=O)C)O)C)C)C([2H])([2H])[2H]

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
451.404

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
7

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
21  1  6
10  20  5
15  25  6
24  2  5
4  16  5
5  33  6
6  34  5
7  35  6
8  36  6

$$$$
71748842
  -OEChem-03091715332D

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 14 19  1  0  0  0  0
 14 45  1  0  0  0  0
 15 23  1  0  0  0  0
 15 25  1  6  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 24  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 24  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 26  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 26 27  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 28  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 71  1  0  0  0  0
 29 32  1  0  0  0  0
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
 30 77  1  0  0  0  0
 31 72  1  0  0  0  0
 31 73  1  0  0  0  0
 31 74  1  0  0  0  0
 32 78  1  0  0  0  0
 32 79  1  0  0  0  0
 32 80  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71748842

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
726

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICCAAABgCIAiDSCAAAAAAgAAAACAAAAAgAFAIAAQACUAAEwAAIEAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3R,7R,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-7-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(3R,7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3R,7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3R,7R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-7-oxidanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(3R,7R,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-7-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H48O3/c1-18(2)8-7-9-19(3)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(32-20(4)30)16-21(28)17-26(27)31/h17-19,22-27,31H,7-16H2,1-6H3/t19-,22-,23-,24+,25+,26+,27+,28+,29-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QRSNTERZEKNKIZ-UAQNQREASA-N

> <PUBCHEM_XLOGP3_AA>
8

> <PUBCHEM_EXACT_MASS>
444.36

> <PUBCHEM_MOLECULAR_FORMULA>
C29H48O3

> <PUBCHEM_MOLECULAR_WEIGHT>
444.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)OC(=O)C)C)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C=C4[C@@]3(CC[C@H](C4)OC(=O)C)C)O)C

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
444.36

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  1  5
10  20  5
15  25  6
24  2  6
4  16  5
5  33  6
6  34  5
7  35  6
8  36  6

$$$$
22296652
  -OEChem-03091715332D

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    2.8718   -1.6564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2591   -1.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.3820    1.1478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1251    0.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -3.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2635    2.4234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0667    3.0608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5455    3.7954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8110    4.2742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 22  1  1  1  0  0  0
  1 29  1  0  0  0  0
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  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
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  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 36  1  6  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 20  1  1  0  0  0
  9 11  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 12  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 18  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  6  0  0  0
 14 47  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 21  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 22  1  0  0  0  0
 19 25  1  1  0  0  0
 19 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 22  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 60  1  0  0  0  0
 23 26  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 26 27  1  0  0  0  0
 26 69  1  0  0  0  0
 26 70  1  0  0  0  0
 27 28  1  0  0  0  0
 27 71  1  0  0  0  0
 27 72  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 73  1  0  0  0  0
 29 32  1  0  0  0  0
 30 74  1  0  0  0  0
 30 78  1  0  0  0  0
 30 79  1  0  0  0  0
 31 75  1  0  0  0  0
 31 76  1  0  0  0  0
 31 77  1  0  0  0  0
 32 80  1  0  0  0  0
 32 81  1  0  0  0  0
 32 82  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22296652

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
722

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiDSCAAAAAAgAAAACAAAAAgAAAIAAQACAAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,4R,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-4,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(3S,4R,8S,9S,10R,13R,14S,17R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,4R,8S,9S,10R,13R,14S,17R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,4R,8S,9S,10R,13R,14S,17R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(3S,4R,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-4,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H50O2/c1-19(2)9-8-10-20(3)24-13-14-26-23-11-12-25-21(4)28(32-22(5)31)16-18-30(25,7)27(23)15-17-29(24,26)6/h12,19-21,23-24,26-28H,8-11,13-18H2,1-7H3/t20-,21-,23+,24-,26+,27+,28+,29-,30+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QVNQNBBDCBCMPG-BNEAQSPUSA-N

> <PUBCHEM_XLOGP3_AA>
9.4

> <PUBCHEM_EXACT_MASS>
442.381

> <PUBCHEM_MOLECULAR_FORMULA>
C30H50O2

> <PUBCHEM_MOLECULAR_WEIGHT>
442.728

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(CCC2(C1=CCC3C2CCC4(C3CCC4C(C)CCCC(C)C)C)C)OC(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1[C@H](CC[C@]2(C1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4[C@H](C)CCCC(C)C)C)C)OC(=O)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
442.381

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
22  1  5
14  24  6
19  25  5
3  15  5
4  33  6
5  34  5
6  35  6
7  36  6
8  20  5

$$$$
16219102
  -OEChem-03091715332D

 94 96  0     1  0  0  0  0  0999 V2000
    7.7739    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7342    3.1760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8740    4.6793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0022    3.1827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4061    3.6927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1273    6.2283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1273    5.2283    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2613    4.7283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3953    5.2283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0735    6.5331    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2613    6.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4853    4.7215    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0735    4.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3953    6.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6572    5.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2774    3.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3842    7.4836    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1273    7.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4772    3.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5584    5.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3793    3.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4930    5.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5418    3.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6106    4.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3627    7.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6022    3.6726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7164    8.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6734    8.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6519    8.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9625    9.7970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8702    3.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9410   10.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2947   10.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1381    3.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2702    3.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5381    3.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4099    4.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2173    4.3831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0007    4.3090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1314    5.6533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9132    6.6649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6598    7.2033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8628    7.2033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8225    4.3567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6109    4.6144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1832    6.8109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7847    6.1207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1180    5.3136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1180    6.1430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4954    3.1064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8865    3.8023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5768    8.0729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7473    7.2283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1273    7.8483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5073    7.2283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9666    5.7522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1685    5.7676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3817    2.5391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1130    5.7167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4978    6.3414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8730    5.7262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1445    2.6542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9428    2.6573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4060    5.3429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9989    4.6562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3833    7.0701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9765    7.6024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6010    3.0526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1778    8.6419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3023    8.6893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2549    7.8138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6528    9.2600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0596    8.7277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6724    8.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2657    8.7592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3766    9.3356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7562   10.9554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8806   11.0028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8332   10.1273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0689    9.3966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5477   10.1311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8132   10.6099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9998    2.5627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5385    4.1594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7414    4.1625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8698    2.7159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6669    2.7129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2302    3.7342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8461    2.6579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0299    4.6903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4123    5.3127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7899    4.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7739    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 94  1  0  0  0  0
 26  2  1  1  0  0  0
  2 31  1  0  0  0  0
  3 31  2  0  0  0  0
  4 31  1  0  0  0  0
  4 34  1  0  0  0  0
  4 83  1  0  0  0  0
  5 35  1  0  0  0  0
  5 36  1  0  0  0  0
  5 37  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  1  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 38  1  6  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 39  1  1  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 40  1  6  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 10 41  1  6  0  0  0
 11 14  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 22  1  1  0  0  0
 13 15  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 21  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 17 25  1  0  0  0  0
 17 27  1  6  0  0  0
 17 52  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 19 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 23 26  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 26  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 25 28  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 28 29  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 29 30  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 76  1  0  0  0  0
 32 80  1  0  0  0  0
 32 81  1  0  0  0  0
 32 82  1  0  0  0  0
 33 77  1  0  0  0  0
 33 78  1  0  0  0  0
 33 79  1  0  0  0  0
 34 35  1  0  0  0  0
 34 84  1  0  0  0  0
 34 85  1  0  0  0  0
 35 86  1  0  0  0  0
 35 87  1  0  0  0  0
 36 88  1  0  0  0  0
 36 89  1  0  0  0  0
 36 90  1  0  0  0  0
 37 91  1  0  0  0  0
 37 92  1  0  0  0  0
 37 93  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16219102

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
791

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/MAAEAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAHgAQAAAADxThgAYCCAPABACIAiBCGAAAAAAgAAAACIAIAAkAQAIAAQAYAAAE1gAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-(dimethylamino)ethyl]carbamate;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(dimethylamino)ethyl]carbamic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester;hydrochloride

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-(dimethylamino)ethyl]carbamate;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-(dimethylamino)ethyl]carbamate;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(dimethylamino)ethyl]carbamic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C32H56N2O2.ClH/c1-22(2)9-8-10-23(3)27-13-14-28-26-12-11-24-21-25(36-30(35)33-19-20-34(6)7)15-17-31(24,4)29(26)16-18-32(27,28)5;/h11,22-23,25-29H,8-10,12-21H2,1-7H3,(H,33,35);1H/t23-,25+,26+,27-,28+,29+,31+,32-;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
ISXSJGHXHUZXNF-LXZPIJOJSA-N

> <PUBCHEM_EXACT_MASS>
536.411

> <PUBCHEM_MOLECULAR_FORMULA>
C32H57ClN2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
537.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)NCCN(C)C)C)C.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)NCCN(C)C)C)C.Cl

> <PUBCHEM_CACTVS_TPSA>
41.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
536.411

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  41  6
12  22  5
17  27  6
26  2  5
6  18  5
7  38  6
8  39  5
9  40  6

$$$$
16130381
  -OEChem-03091715332D

610645  0     1  0  0  0  0  0999 V2000
   16.5105   -9.4202    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   21.1811   -8.2262    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   23.4191   -3.9564    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   26.3172   -1.4725    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   29.0904    1.1500    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   27.4148    5.6702    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   27.5081    9.4859    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   31.9884   11.2653    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   36.3087    9.1264    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   40.1133    8.8203    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   43.8984    8.3287    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   45.1997    3.6869    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   42.6209   -0.3861    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   43.3201   -5.1559    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   42.4355   -8.8689    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
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284520  1  0  0  0  0
285289  1  0  0  0  0
285521  1  0  0  0  0
285522  1  0  0  0  0
286523  1  0  0  0  0
287524  1  0  0  0  0
288290  1  0  0  0  0
288291  1  0  0  0  0
288525  1  0  0  0  0
289526  1  0  0  0  0
290300  1  0  0  0  0
290527  1  0  0  0  0
291292  1  0  0  0  0
291528  1  0  0  0  0
291529  1  0  0  0  0
292530  1  0  0  0  0
293531  1  0  0  0  0
293532  1  0  0  0  0
294533  1  0  0  0  0
294534  1  0  0  0  0
295535  1  0  0  0  0
295536  1  0  0  0  0
296537  1  0  0  0  0
296538  1  0  0  0  0
297539  1  0  0  0  0
297540  1  0  0  0  0
298299  1  0  0  0  0
298301  1  0  0  0  0
298541  1  0  0  0  0
299305  1  0  0  0  0
299542  1  0  0  0  0
300543  1  0  0  0  0
300544  1  0  0  0  0
301302  1  0  0  0  0
301545  1  0  0  0  0
301546  1  0  0  0  0
302547  1  0  0  0  0
303310  2  0  0  0  0
303548  1  0  0  0  0
305549  1  0  0  0  0
305550  1  0  0  0  0
306323  2  0  0  0  0
306551  1  0  0  0  0
307324  2  0  0  0  0
307552  1  0  0  0  0
308325  2  0  0  0  0
308553  1  0  0  0  0
309327  2  0  0  0  0
309554  1  0  0  0  0
310321  1  0  0  0  0
310335  1  0  0  0  0
314328  2  0  0  0  0
314555  1  0  0  0  0
317332  2  0  0  0  0
317556  1  0  0  0  0
319320  1  0  0  0  0
319330  1  0  0  0  0
319559  1  0  0  0  0
320322  1  0  0  0  0
320560  1  0  0  0  0
322326  1  0  0  0  0
322561  1  0  0  0  0
322562  1  0  0  0  0
323333  1  0  0  0  0
323341  1  0  0  0  0
324334  1  0  0  0  0
324342  1  0  0  0  0
325336  1  0  0  0  0
325343  1  0  0  0  0
326563  1  0  0  0  0
327337  1  0  0  0  0
327344  1  0  0  0  0
328338  1  0  0  0  0
328345  1  0  0  0  0
329340  2  0  0  0  0
329564  1  0  0  0  0
330565  1  0  0  0  0
330566  1  0  0  0  0
332339  1  0  0  0  0
332346  1  0  0  0  0
335578  1  0  0  0  0
335579  1  0  0  0  0
335580  1  0  0  0  0
340347  1  0  0  0  0
340348  1  0  0  0  0
341582  1  0  0  0  0
341583  1  0  0  0  0
341584  1  0  0  0  0
342585  1  0  0  0  0
342586  1  0  0  0  0
342587  1  0  0  0  0
343588  1  0  0  0  0
343589  1  0  0  0  0
343590  1  0  0  0  0
344591  1  0  0  0  0
344592  1  0  0  0  0
344593  1  0  0  0  0
345595  1  0  0  0  0
345596  1  0  0  0  0
345597  1  0  0  0  0
346598  1  0  0  0  0
346599  1  0  0  0  0
346600  1  0  0  0  0
348603  1  0  0  0  0
348604  1  0  0  0  0
348605  1  0  0  0  0
349351  2  0  0  0  0
349606  1  0  0  0  0
351352  1  0  0  0  0
351353  1  0  0  0  0
353608  1  0  0  0  0
353609  1  0  0  0  0
353610  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16130381

> <PUBCHEM_COMPOUND_CANONICALIZED>
0

> <PUBCHEM_CACTVS_COMPLEXITY>
15600

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
116

> <PUBCHEM_CACTVS_HBOND_DONOR>
34

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
105

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB//gOAAAAAAAAAAAAAAAAAAaJEiRIwYIECAAAAAGCAAAAAHgAUCCAADxThgAYDCAPQBxCIQiHWWICAAAAgAAAgCIGIAEiDEAIAgQAPQAAPxyILAMOw8PIPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C189H257N33O115P16/c1-83(2)23-22-24-84(3)104-27-28-105-103-26-25-101-33-102(29-31-188(101,20)106(103)30-32-189(104,105)21)305-155(224)50-190-337-353(287,288)304-82-138-122(49-154(321-138)222-66-100(19)171(240)206-187(222)256)336-352(285,286)303-81-137-121(48-153(320-137)221-65-99(18)170(239)205-186(221)255)335-351(283,284)302-80-136-120(47-152(319-136)220-64-98(17)169(238)204-185(220)254)334-350(281,282)301-79-135-119(46-151(318-135)219-63-97(16)168(237)203-184(219)253)333-349(279,280)300-78-134-118(45-150(317-134)218-62-96(15)167(236)202-183(218)252)332-348(277,278)299-77-133-117(44-149(316-133)217-61-95(14)166(235)201-182(217)251)331-347(275,276)298-76-132-116(43-148(315-132)216-60-94(13)165(234)200-181(216)250)330-346(273,274)297-75-131-115(42-147(314-131)215-59-93(12)164(233)199-180(215)249)329-345(271,272)296-74-130-114(41-146(313-130)214-58-92(11)163(232)198-179(214)248)328-344(269,270)295-73-129-113(40-145(312-129)213-57-91(10)162(231)197-178(213)247)327-343(267,268)294-72-128-112(39-144(311-128)212-56-90(9)161(230)196-177(212)246)326-342(265,266)293-71-127-111(38-143(310-127)211-55-89(8)160(229)195-176(211)245)325-341(263,264)292-70-126-110(37-142(309-126)210-54-88(7)159(228)194-175(210)244)324-340(261,262)291-69-125-109(36-141(308-125)209-53-87(6)158(227)193-174(209)243)323-339(259,260)290-68-124-108(35-140(307-124)208-52-86(5)157(226)192-173(208)242)322-338(257,258)289-67-123-107(223)34-139(306-123)207-51-85(4)156(225)191-172(207)241/h25,51-66,83-84,102-154,190,223H,22-24,26-50,67-82H2,1-21H3,(H,257,258)(H,259,260)(H,261,262)(H,263,264)(H,265,266)(H,267,268)(H,269,270)(H,271,272)(H,273,274)(H,275,276)(H,277,278)(H,279,280)(H,281,282)(H,283,284)(H,285,286)(H,287,288)(H,191,225,241)(H,192,226,242)(H,193,227,243)(H,194,228,244)(H,195,229,245)(H,196,230,246)(H,197,231,247)(H,198,232,248)(H,199,233,249)(H,200,234,250)(H,201,235,251)(H,202,236,252)(H,203,237,253)(H,204,238,254)(H,205,239,255)(H,206,240,256)

> <PUBCHEM_IUPAC_INCHIKEY>
WIPXEGNYWDXKLJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-19.8

> <PUBCHEM_EXACT_MASS>
5326.115

> <PUBCHEM_MOLECULAR_FORMULA>
C189H257N33O115P16

> <PUBCHEM_MOLECULAR_WEIGHT>
5326.831

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OC3CC(OC3COP(=O)(O)OC4CC(OC4COP(=O)(O)OC5CC(OC5COP(=O)(O)OC6CC(OC6COP(=O)(O)OC7CC(OC7COP(=O)(O)OC8CC(OC8COP(=O)(O)OC9CC(OC9COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)ONCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OC3CC(OC3COP(=O)(O)OC4CC(OC4COP(=O)(O)OC5CC(OC5COP(=O)(O)OC6CC(OC6COP(=O)(O)OC7CC(OC7COP(=O)(O)OC8CC(OC8COP(=O)(O)OC9CC(OC9COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)ONCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)O

> <PUBCHEM_CACTVS_TPSA>
1890

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
5324.108

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
353

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
56

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1001

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
320  117  3
198  133  3
133  199  8
133  200  8
134  200  8
134  202  8
208  135  3
135  209  8
135  210  8
136  210  8
136  212  8
218  137  3
137  219  8
137  220  8
138  220  8
138  222  8
228  139  3
139  229  8
139  230  8
140  230  8
140  232  8
238  141  3
141  239  8
141  240  8
142  240  8
142  242  8
248  143  3
143  249  8
143  250  8
144  250  8
144  252  8
258  145  3
145  259  8
145  260  8
146  260  8
146  263  8
268  147  3
147  303  8
147  304  8
283  148  3
148  306  8
148  311  8
284  149  3
149  307  8
149  312  8
286  150  3
150  308  8
150  313  8
287  151  3
151  309  8
151  315  8
289  152  3
152  314  8
152  316  8
292  153  3
153  317  8
153  318  8
302  154  3
154  329  8
154  331  8
155  304  8
155  321  8
156  311  8
156  333  8
157  312  8
157  334  8
158  313  8
158  336  8
159  315  8
159  337  8
160  316  8
160  338  8
161  318  8
161  339  8
326  162  3
162  349  8
162  350  8
163  331  8
163  347  8
164  350  8
164  352  8
165  177  3
166  172  3
167  175  3
168  173  3
169  174  3
185  17  3
171  181  3
176  186  3
195  194  3
199  201  8
201  202  8
205  203  3
209  211  8
211  212  8
215  213  3
219  221  8
221  222  8
225  223  3
229  231  8
231  232  8
235  233  3
239  241  8
196  24  3
241  242  8
245  243  3
249  251  8
251  252  8
255  253  3
259  261  8
261  263  8
264  262  3
270  293  3
274  294  3
275  295  3
276  296  3
279  297  3
290  300  3
299  305  3
303  310  8
306  323  8
307  324  8
308  325  8
309  327  8
206  31  3
310  321  8
314  328  8
317  332  8
319  330  3
323  333  8
324  334  8
325  336  8
327  337  8
328  338  8
329  340  8
332  339  8
340  347  8
349  351  8
351  352  8
216  38  3
226  45  3
236  52  3
246  59  3
256  66  3
266  73  3
269  80  3
271  81  3
272  82  3
273  83  3
277  84  3
288  86  3
298  93  3

$$$$
15251404
  -OEChem-03091715332D

 86 89  0     1  0  0  0  0  0999 V2000
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    3.7320   -2.6794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602   -4.1760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7213   -0.1370    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7213   -1.1370    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8552   -1.6370    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9892   -1.1370    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6675    0.1677    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8552    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0792   -1.6439    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6675   -1.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892   -0.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2511   -0.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8713   -2.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9781    1.1182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7213    0.8630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0712   -2.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1524   -1.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9732   -3.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0869   -0.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1358   -3.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2045   -1.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9566    1.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1961   -2.6927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3103    1.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2673    2.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2458    2.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5565    3.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -3.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5350    3.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8886    4.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -3.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8112   -1.9823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5946   -2.0563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7253   -0.7120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5072    0.2996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2538    0.8379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4567    0.8379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4164   -2.0087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2049   -1.7510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7772    0.4456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3786   -0.2447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7120   -1.0518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7120   -0.2223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0893   -3.2589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4804   -2.5630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1707    1.7075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3413    0.8630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7213    1.4830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1013    0.8630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5606   -0.6131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7624   -0.5978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9756   -3.8263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7069   -0.6487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0917   -0.0239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4669   -0.6391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7384   -3.7112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9999   -1.0225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8962    2.3240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8488    1.4485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2467    2.8946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6535    2.3623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2664    1.8615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8596    2.3938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8644   -2.2126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0674   -2.2096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9705    2.9702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1958   -3.6561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9928   -3.6592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3501    4.5901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4746    4.6375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4272    3.7619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6628    3.0312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1417    3.7658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4071    4.2446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -2.1369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.3606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -3.2084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 24  1  1  1  0  0  0
  1 28  1  0  0  0  0
  2 30  1  0  0  0  0
  2 33  1  0  0  0  0
  3 33  2  0  0  0  0
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  4  9  1  0  0  0  0
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 18 22  1  0  0  0  0
 18 53  1  0  0  0  0
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 31 83  1  0  0  0  0
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 32 80  1  0  0  0  0
 33 34  1  0  0  0  0
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 34 85  1  0  0  0  0
 34 86  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15251404

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
741

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiDSCAAAAAAgAAAACAAAAAgBAAIAAQACAAAEwAAKAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid 2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl ester

> <PUBCHEM_IUPAC_NAME>
2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid 2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C31H52O3/c1-21(2)8-7-9-22(3)27-12-13-28-26-11-10-24-20-25(34-19-18-33-23(4)32)14-16-30(24,5)29(26)15-17-31(27,28)6/h10,21-22,25-29H,7-9,11-20H2,1-6H3/t22-,25+,26+,27-,28+,29+,30+,31-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XCXNALSJKINLHL-SBBRIPHWSA-N

> <PUBCHEM_XLOGP3_AA>
9

> <PUBCHEM_EXACT_MASS>
472.392

> <PUBCHEM_MOLECULAR_FORMULA>
C31H52O3

> <PUBCHEM_MOLECULAR_WEIGHT>
472.754

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OCCOC(=O)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OCCOC(=O)C)C)C

> <PUBCHEM_CACTVS_TPSA>
35.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
472.392

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
24  1  5
10  20  5
15  25  6
4  16  5
5  35  6
6  36  5
7  37  6
8  38  6

$$$$
14463236
  -OEChem-03091715332D

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  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 44  1  6  0  0  0
 10 13  1  0  0  0  0
 10 45  1  0  0  0  0
 10 46  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 21  1  1  0  0  0
 12 14  1  0  0  0  0
 12 47  1  0  0  0  0
 12 48  1  0  0  0  0
 13 49  1  0  0  0  0
 13 50  1  0  0  0  0
 14 51  1  0  0  0  0
 14 52  1  0  0  0  0
 15 20  1  0  0  0  0
 15 53  1  0  0  0  0
 16 24  1  0  0  0  0
 16 26  1  6  0  0  0
 16 54  1  0  0  0  0
 17 55  1  0  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
 18 20  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 58  1  0  0  0  0
 19 59  1  0  0  0  0
 20 60  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
 21 63  1  0  0  0  0
 22 25  1  0  0  0  0
 22 64  1  0  0  0  0
 22 65  1  0  0  0  0
 23 25  1  0  0  0  0
 23 66  1  0  0  0  0
 23 67  1  0  0  0  0
 24 27  1  0  0  0  0
 24 68  1  0  0  0  0
 24 69  1  0  0  0  0
 25 70  1  0  0  0  0
 26 71  1  0  0  0  0
 26 72  1  0  0  0  0
 26 73  1  0  0  0  0
 27 29  1  0  0  0  0
 27 74  1  0  0  0  0
 27 75  1  0  0  0  0
 28 31  1  0  0  0  0
 29 30  1  0  0  0  0
 29 76  1  0  0  0  0
 29 77  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  1  0  0  0  0
 30 78  1  0  0  0  0
 31 79  1  0  0  0  0
 31 80  1  0  0  0  0
 31 81  1  0  0  0  0
 32 35  1  0  0  0  0
 33 82  1  0  0  0  0
 33 83  1  0  0  0  0
 33 87  1  0  0  0  0
 34 84  1  0  0  0  0
 34 85  1  0  0  0  0
 34 86  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 88  1  0  0  0  0
 37 39  2  0  0  0  0
 37 89  1  0  0  0  0
 38 40  2  0  0  0  0
 38 90  1  0  0  0  0
 39 40  1  0  0  0  0
 39 91  1  0  0  0  0
 40 92  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14463236

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
950

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MABAAAAAAAAAAAAAAAAAAYAAAAAwYMEAAAAAAGCBAAAAGgQAAAAADxSk2AKyCIAABAiIAiDSCAACAAAkABAIiAEACMgIJjKgNRiCMQAkwAEoqYeIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,7S,8S,9S,10R,13R,14S,17R)-7-acetylsulfanyl-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
benzoic acid [(3S,7S,8S,9S,10R,13R,14S,17R)-7-(acetylthio)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,7S,8S,9S,10R,13R,14S,17R)-7-acetylsulfanyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,7S,8S,9S,10R,13R,14S,17R)-7-ethanoylsulfanyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
benzoic acid [(3S,7S,8S,9S,10R,13R,14S,17R)-7-(acetylthio)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C36H52O3S/c1-23(2)11-10-12-24(3)29-15-16-30-33-31(18-20-36(29,30)6)35(5)19-17-28(21-27(35)22-32(33)40-25(4)37)39-34(38)26-13-8-7-9-14-26/h7-9,13-14,22-24,28-33H,10-12,15-21H2,1-6H3/t24-,28+,29-,30+,31+,32-,33+,35+,36-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LNGNOVSZMSQNMY-AZJMVICBSA-N

> <PUBCHEM_XLOGP3_AA>
10.8

> <PUBCHEM_EXACT_MASS>
564.364

> <PUBCHEM_MOLECULAR_FORMULA>
C36H52O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
564.869

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)OC(=O)C5=CC=CC=C5)C)SC(=O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C=C4[C@@]3(CC[C@@H](C4)OC(=O)C5=CC=CC=C5)C)SC(=O)C)C

> <PUBCHEM_CACTVS_TPSA>
68.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
564.364

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  1  6
11  21  5
16  26  6
25  2  5
35  36  8
35  37  8
36  38  8
37  39  8
38  40  8
39  40  8
5  17  5
6  41  6
7  42  5
8  43  6
9  44  6

$$$$
13991205
  -OEChem-03091715332D

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    2.8718   -2.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1251   -1.6074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.4831   -2.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.6550   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3820    0.6478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1251    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4750   -3.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5562   -1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3771   -3.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4908   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5396   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3605    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -3.1631    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.7142    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6712    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6497    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -3.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9603    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3175    1.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9388    3.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2925    3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2151   -2.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9985   -2.5267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1292   -1.1824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9110   -0.1708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6576    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8606    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8203   -2.4791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6087   -2.2214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7825   -0.7151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1158   -0.6927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4932   -3.7293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8843   -3.0334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5746    1.2371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7451    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251    1.0126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5051    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9644   -1.0835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1663   -1.0682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3795   -4.2967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1108   -1.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4956   -0.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8708   -1.1095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1423   -4.1816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9406   -4.1785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4038   -1.4929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9967   -2.1795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3811    0.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9743    0.7667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0648   -2.8500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1756    1.8062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3001    1.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2527    0.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6506    2.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0574    1.8919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1530    3.5506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1249    0.6772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9242    1.3943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -3.1150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -3.9610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -4.1912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7540    4.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8784    4.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8310    3.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0667    2.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5455    3.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8110    3.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 27  1  0  0  0  0
  2 27  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 33  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 34  1  1  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 35  1  6  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 36  1  6  0  0  0
  8 11  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  1  0  0  0
 10 12  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 18  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  6  0  0  0
 14 47  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 23  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 23  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 22 25  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 25 26  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  2  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 69  1  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
 31 78  1  0  0  0  0
 31 79  1  0  0  0  0
 31 80  1  0  0  0  0
 32 75  1  0  0  0  0
 32 76  1  0  0  0  0
 32 77  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13991205

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
763

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiDSCAAAAAAgAAAACAAAAAgAAAIAAQACAAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethyl-4-methylene-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methyleneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylidene-heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(8S,9S,10R,13R,14S,17R)-17-[(1R)-4-isopropyl-1-methyl-pent-4-enyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H48O2/c1-19(2)20(3)8-9-21(4)26-12-13-27-25-11-10-23-18-24(32-22(5)31)14-16-29(23,6)28(25)15-17-30(26,27)7/h10,19,21,24-28H,3,8-9,11-18H2,1-2,4-7H3/t21-,24?,25+,26-,27+,28+,29+,30-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HDXVMNXZJASMLL-ILQRDZACSA-N

> <PUBCHEM_XLOGP3_AA>
9.2

> <PUBCHEM_EXACT_MASS>
440.365

> <PUBCHEM_MOLECULAR_FORMULA>
C30H48O2

> <PUBCHEM_MOLECULAR_WEIGHT>
440.712

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(=C)CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCC(C4)OC(=O)C)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
440.365

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  3
14  24  6
3  15  5
4  33  6
5  34  5
6  35  6
7  36  6
9  19  5

$$$$
6451357
  -OEChem-03091715332D

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 56145  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6451357

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1200

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYMAAAAwYMGCAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgIEAIAAQAAQAAEwAAIgAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(1R)-1,5-dimethylhexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-cyclohexanol;(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-1-cyclohexanol;(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
(1R,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexan-1-ol;(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(1R)-1,5-dimethylhexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-cyclohexanol;(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O.C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5;1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3;12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b;22-12+,23-13-/t19-,21+,22+,23-,24+,25+,26+,27-;21-,24-,25-,26+,27-/m11/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BAPDQBCWGVYLDI-HHBZTYJMSA-N

> <PUBCHEM_EXACT_MASS>
770.694

> <PUBCHEM_MOLECULAR_FORMULA>
C54H90O2

> <PUBCHEM_MOLECULAR_WEIGHT>
771.312

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C.CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C.C[C@H](CCCC(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@@H](CCC3=C)O)C

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
770.694

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
56

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
13

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  5
14  24  6
53  2  5
26  35  5
27  93  6
29  95  6
3  15  5
33  40  6
4  57  6
5  58  5
6  59  6
7  60  6
9  19  5

$$$$
14447
  -OEChem-03091715332D

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 31 83  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 84  1  0  0  0  0
 34 36  2  0  0  0  0
 34 85  1  0  0  0  0
 35 37  2  0  0  0  0
 35 86  1  0  0  0  0
 36 37  1  0  0  0  0
 36 87  1  0  0  0  0
 37 38  1  0  0  0  0
 38 88  1  0  0  0  0
 38 89  1  0  0  0  0
 38 90  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14447

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
939

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MABAAAAAAAAAAAAAAAAAAYAAAAAwYMEAAAAAAGCBAAAAGgQAAAAADxSg2AIyAYAAAAKAAiBCAHBCAEAgAAAIiBgAAIgIICKAERCAIAAkwAAIiAeAwPAPkAAAAAAAAADgAAYAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,17R)-17-(1,5-dimethylhexyl)-1,13-dimethyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate

> <PUBCHEM_IUPAC_CAS_NAME>
4-methylbenzenesulfonic acid [(3S,17R)-1,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,17R)-1,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,17R)-1,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-methylbenzenesulfonic acid [(3S,17R)-17-(1,5-dimethylhexyl)-1,13-dimethyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C34H52O3S/c1-22(2)8-7-9-24(4)31-16-17-32-29-15-12-26-21-27(37-38(35,36)28-13-10-23(3)11-14-28)20-25(5)33(26)30(29)18-19-34(31,32)6/h10-14,22,24-25,27,29-33H,7-9,15-21H2,1-6H3/t24?,25?,27-,29?,30?,31+,32?,33?,34?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IPUGVCLRKFAZKZ-OCZIXGCJSA-N

> <PUBCHEM_XLOGP3_AA>
10.5

> <PUBCHEM_EXACT_MASS>
540.364

> <PUBCHEM_MOLECULAR_FORMULA>
C34H52O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
540.847

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC(CC2=CCC3C(C12)CCC4(C3CCC4C(C)CCCC(C)C)C)OS(=O)(=O)C5=CC=C(C=C5)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1C[C@@H](CC2=CCC3C(C12)CCC4(C3CC[C@@H]4C(C)CCCC(C)C)C)OS(=O)(=O)C5=CC=C(C=C5)C

> <PUBCHEM_CACTVS_TPSA>
51.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
540.364

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
7

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  51  3
16  54  3
18  58  3
24  2  5
32  33  8
32  34  8
33  35  8
34  36  8
35  37  8
36  37  8
5  17  3
6  39  3
7  40  3
8  16  5
9  42  3

$$$$
102265251
  -OEChem-03091715332D

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 38102  1  0  0  0  0
 38103  1  0  0  0  0
 39 40  1  0  0  0  0
 39104  1  0  0  0  0
 39105  1  0  0  0  0
 40 41  1  0  0  0  0
 40106  1  0  0  0  0
 40107  1  0  0  0  0
 41 42  1  0  0  0  0
 41108  1  0  0  0  0
 41109  1  0  0  0  0
 42 43  1  0  0  0  0
 42110  1  0  0  0  0
 42111  1  0  0  0  0
 43 44  1  0  0  0  0
 43112  1  0  0  0  0
 43113  1  0  0  0  0
 44114  1  0  0  0  0
 44115  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46116  1  0  0  0  0
 47 49  2  0  0  0  0
 47117  1  0  0  0  0
 48 50  2  0  0  0  0
 48118  1  0  0  0  0
 49 50  1  0  0  0  0
 49119  1  0  0  0  0
M  CHG  2   4  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
102265251

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1110

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
19

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+OAAAAAAAAAAAAAAAAAAAAYAAAAAwYMEAAAAAAGCBAAAAHgAEAAAADxyhkAIyzoAQRACJAiTSSwCCCAAgIgAoiAEGbIoMJjKEsZuCOCDkwBEI6Ae4yPCPgEAAAAAAAADAgAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 11-(4-nitrophenoxy)undecanoate

> <PUBCHEM_IUPAC_CAS_NAME>
11-(4-nitrophenoxy)undecanoic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 11-(4-nitrophenoxy)undecanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 11-(4-nitrophenoxy)undecanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
11-(4-nitrophenoxy)undecanoic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C44H69NO5/c1-32(2)15-14-16-33(3)39-24-25-40-38-23-18-34-31-37(26-28-43(34,4)41(38)27-29-44(39,40)5)50-42(46)17-12-10-8-6-7-9-11-13-30-49-36-21-19-35(20-22-36)45(47)48/h18-22,32-33,37-41H,6-17,23-31H2,1-5H3/t33-,37+,38+,39-,40+,41+,43+,44-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QNFSQGCSTOWNHT-DPFHCPBOSA-N

> <PUBCHEM_XLOGP3_AA>
14.3

> <PUBCHEM_EXACT_MASS>
691.518

> <PUBCHEM_MOLECULAR_FORMULA>
C44H69NO5

> <PUBCHEM_MOLECULAR_WEIGHT>
692.038

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CCCCCCCCCCOC5=CC=C(C=C5)[N+](=O)[O-])C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)CCCCCCCCCCOC5=CC=C(C=C5)[N+](=O)[O-])C)C

> <PUBCHEM_CACTVS_TPSA>
81.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
691.518

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
50

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
27  1  5
10  53  6
11  54  6
13  23  5
18  28  6
45  46  8
45  47  8
46  48  8
47  49  8
48  50  8
49  50  8
7  19  5
8  51  6
9  52  5

$$$$
102016868
  -OEChem-03091715332D

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    6.0061   -1.4344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5304   -4.4210    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2625   -4.4277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -2.4210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2594    0.1146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2594   -0.8854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3934   -1.3854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5273   -0.8854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2056    0.4194    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3934    0.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2056   -1.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7892   -0.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4094   -2.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5163    1.3699    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2594    1.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6093   -2.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6905   -0.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5114   -2.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6250   -0.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6739   -2.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7426   -1.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4948    1.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7342   -2.4410    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8484    2.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8054    2.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7839    2.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0946    3.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0022   -2.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1343   -2.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0731    3.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4268    4.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2702   -2.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -2.9243    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3984   -3.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3493   -1.7306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1327   -1.8047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2634   -0.4604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0453    0.5512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7919    1.0896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9948    1.0896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9546   -1.7570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7430   -1.4993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3153    0.6972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9168    0.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2501   -0.8001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2501    0.0294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6274   -3.0073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0186   -2.3114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9096    1.2420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8794    1.1146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2594    1.7346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6394    1.1146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0987   -0.3615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3006   -0.3461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5138   -3.5746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2450   -0.3970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6298    0.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0050   -0.3875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2766   -3.4595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0748   -3.4564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5380   -0.7708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1310   -1.4574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5153    0.9564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1086    1.4888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7330   -3.0610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3099    2.5282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4344    2.5757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3870    1.7001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7849    3.1463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1916    2.6140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8045    2.1132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3978    2.6455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2872    4.2727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7339   -3.4044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5310   -3.4075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2010    3.2829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8882    4.8417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0127    4.8891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9653    4.0136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6798    4.0174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9452    4.4963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6705   -1.9543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8735   -1.9512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4046   -2.3044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5405   -1.8010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 26  1  1  1  0  0  0
  1 31  1  0  0  0  0
  2 31  2  0  0  0  0
  3 37  1  0  0  0  0
  4 37  2  0  0  0  0
 36  5  1  6  0  0  0
  5 88  1  0  0  0  0
  5 89  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  1  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 38  1  6  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 39  1  1  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 40  1  6  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 10 41  1  6  0  0  0
 11 14  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 22  1  1  0  0  0
 13 15  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 21  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 17 25  1  0  0  0  0
 17 27  1  6  0  0  0
 17 52  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 19 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 23 26  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 26  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 25 28  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 28 29  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 29 30  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  1  0  0  0  0
 30 76  1  0  0  0  0
 31 32  1  0  0  0  0
 32 35  1  0  0  0  0
 32 77  1  0  0  0  0
 32 78  1  0  0  0  0
 33 79  1  0  0  0  0
 33 83  1  0  0  0  0
 33 84  1  0  0  0  0
 34 80  1  0  0  0  0
 34 81  1  0  0  0  0
 34 82  1  0  0  0  0
 35 36  1  0  0  0  0
 35 85  1  0  0  0  0
 35 86  1  0  0  0  0
 36 37  1  0  0  0  0
 36 87  1  0  0  0  0
M  CHG  1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
102016868

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
861

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAHgAQAAAADzzhgAYCCABABACIAiDSCAAAAAAgAAAACIGAAAgCABIAgQACAAAE0AAIAAOs5vgPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-2-amino-5-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-oxo-pentanoate

> <PUBCHEM_IUPAC_CAS_NAME>
(2R)-2-amino-5-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-oxopentanoate

> <PUBCHEM_IUPAC_NAME>
(2R)-2-amino-5-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-oxopentanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-2-azanyl-5-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-oxidanylidene-pentanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-2-amino-5-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-keto-valerate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C32H53NO4/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(37-29(34)14-13-28(33)30(35)36)15-17-31(22,4)27(24)16-18-32(25,26)5/h9,20-21,23-28H,6-8,10-19,33H2,1-5H3,(H,35,36)/p-1/t21-,23+,24+,25-,26+,27+,28-,31+,32-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CJTCOGCISXNIBJ-KVDIDDCCSA-M

> <PUBCHEM_XLOGP3_AA>
6.5

> <PUBCHEM_EXACT_MASS>
514.39

> <PUBCHEM_MOLECULAR_FORMULA>
C32H52NO4-

> <PUBCHEM_MOLECULAR_WEIGHT>
514.771

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CCC(C(=O)[O-])N)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)CC[C@H](C(=O)[O-])N)C)C

> <PUBCHEM_CACTVS_TPSA>
92.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
514.39

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
26  1  5
10  41  6
12  22  5
17  27  6
36  5  6
6  18  5
7  38  6
8  39  5
9  40  6

$$$$
102016866
  -OEChem-03091715332D

 89 92  0     1  0  0  0  0  0999 V2000
    6.8663   -2.9377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0061   -1.4344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5304   -4.4210    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2625   -4.4277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -2.4210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2594    0.1146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2594   -0.8854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3934   -1.3854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5273   -0.8854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2056    0.4194    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3934    0.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6173   -1.3922    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2056   -1.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5273    0.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7892   -0.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4094   -2.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5163    1.3699    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2594    1.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6093   -2.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6905   -0.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5114   -2.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6250   -0.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6739   -2.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7426   -1.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4948    1.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7342   -2.4410    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8484    2.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8054    2.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7839    2.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0946    3.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0022   -2.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1343   -2.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0731    3.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4268    4.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2702   -2.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -2.9243    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3984   -3.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3493   -1.7306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1327   -1.8047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2634   -0.4604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0453    0.5512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7919    1.0896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9948    1.0896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9546   -1.7570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7430   -1.4993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3153    0.6972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9168    0.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2501   -0.8001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2501    0.0294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6274   -3.0073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0186   -2.3114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9096    1.2420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8794    1.1146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2594    1.7346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6394    1.1146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0987   -0.3615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3006   -0.3461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5138   -3.5746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2450   -0.3970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6298    0.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0050   -0.3875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2766   -3.4595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0748   -3.4564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5380   -0.7708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1310   -1.4574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5153    0.9564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1086    1.4888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7330   -3.0610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3099    2.5282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4344    2.5757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3870    1.7001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7849    3.1463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1916    2.6140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8045    2.1132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3978    2.6455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2872    4.2727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7339   -3.4044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5310   -3.4075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2010    3.2829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8882    4.8417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0127    4.8891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9653    4.0136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6798    4.0174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9452    4.4963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6705   -1.9543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8735   -1.9512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4046   -2.3044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5405   -1.8010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 26  1  1  1  0  0  0
  1 31  1  0  0  0  0
  2 31  2  0  0  0  0
  3 37  1  0  0  0  0
  4 37  2  0  0  0  0
 36  5  1  1  0  0  0
  5 88  1  0  0  0  0
  5 89  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  1  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 38  1  6  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 39  1  1  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 40  1  6  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 10 41  1  6  0  0  0
 11 14  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 22  1  1  0  0  0
 13 15  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 21  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 17 25  1  0  0  0  0
 17 27  1  6  0  0  0
 17 52  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 19 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 23 26  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 26  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 25 28  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 28 29  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 29 30  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  1  0  0  0  0
 30 76  1  0  0  0  0
 31 32  1  0  0  0  0
 32 35  1  0  0  0  0
 32 77  1  0  0  0  0
 32 78  1  0  0  0  0
 33 79  1  0  0  0  0
 33 83  1  0  0  0  0
 33 84  1  0  0  0  0
 34 80  1  0  0  0  0
 34 81  1  0  0  0  0
 34 82  1  0  0  0  0
 35 36  1  0  0  0  0
 35 85  1  0  0  0  0
 35 86  1  0  0  0  0
 36 37  1  0  0  0  0
 36 87  1  0  0  0  0
M  CHG  1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
102016866

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
861

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAHgAQAAAADzzhgAYCCABABACIAiDSCAAAAAAgAAAACIGAAAgCABIAgQACAAAE0AAIAAOs5vgPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-amino-5-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-oxo-pentanoate

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-5-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-oxopentanoate

> <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-5-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-oxopentanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-azanyl-5-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-oxidanylidene-pentanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-5-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-keto-valerate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C32H53NO4/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(37-29(34)14-13-28(33)30(35)36)15-17-31(22,4)27(24)16-18-32(25,26)5/h9,20-21,23-28H,6-8,10-19,33H2,1-5H3,(H,35,36)/p-1/t21-,23+,24+,25-,26+,27+,28+,31+,32-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CJTCOGCISXNIBJ-CRIAFXJKSA-M

> <PUBCHEM_XLOGP3_AA>
6.5

> <PUBCHEM_EXACT_MASS>
514.39

> <PUBCHEM_MOLECULAR_FORMULA>
C32H52NO4-

> <PUBCHEM_MOLECULAR_WEIGHT>
514.771

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CCC(C(=O)[O-])N)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)CC[C@@H](C(=O)[O-])N)C)C

> <PUBCHEM_CACTVS_TPSA>
92.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
514.39

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
26  1  5
10  41  6
12  22  5
17  27  6
36  5  5
6  18  5
7  38  6
8  39  5
9  40  6

$$$$
100989386
  -OEChem-03091715332D

 95 99  0     1  0  0  0  0  0999 V2000
    8.0703   -2.6344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2101   -1.1311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0101   -2.1110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0024   -4.1110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4634    0.4180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4634   -0.5820    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5974   -1.0820    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7313   -0.5820    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4096    0.7227    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5974    0.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8213   -1.0889    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4096   -0.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7313    0.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9932   -0.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6134   -2.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7203    1.6732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4634    1.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8133   -2.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8945   -0.5248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7154   -2.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290   -0.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8779   -2.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9466   -1.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6988    1.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9382   -2.1377    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0524    2.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0094    2.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9879    3.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2986    3.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2062   -2.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2771    4.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6308    4.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3383   -2.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4742   -2.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6062   -2.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7421   -2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6024   -3.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742   -2.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7344   -4.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703   -3.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0140   -1.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5533   -1.4273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367   -1.5014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4675   -0.1570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2493    0.8546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9959    1.3929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1988    1.3929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   16.2167    5.1925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1693    4.3169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   18.8838    4.3208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1493    4.7996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3359   -3.2477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4766   -1.5044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445   -1.4977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320   -4.7377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.7310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3940   -1.1086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 25  1  1  1  0  0  0
  1 30  1  0  0  0  0
  2 30  2  0  0  0  0
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  4 40  1  0  0  0  0
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  5  9  1  0  0  0  0
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 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
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 16 24  1  0  0  0  0
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 17 57  1  0  0  0  0
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 22 25  1  0  0  0  0
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 25 72  1  0  0  0  0
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 27 28  1  0  0  0  0
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 38 40  2  0  0  0  0
 39 40  1  0  0  0  0
 39 91  1  0  0  0  0
 41 93  1  0  0  0  0
 41 94  1  0  0  0  0
 41 95  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
100989386

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
968

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OAAAAAAAAAAAAAAAAAAAAYAAAAAwYMEAAAAAAGCBAAAAGgAACAAADxSgmAIyDoAABgCIAiDSCAACCAAgIAAIiAAGiMgNJiKGMRqCcCMkwBELuYeAwPAPoAABAAAAQADAAAYAACCAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-(4-hydroxy-3-methoxy-phenyl)acrylic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C37H54O4/c1-24(2)8-7-9-25(3)30-14-15-31-29-13-12-27-23-28(18-20-36(27,4)32(29)19-21-37(30,31)5)41-35(39)17-11-26-10-16-33(38)34(22-26)40-6/h10-12,16-17,22,24-25,28-32,38H,7-9,13-15,18-21,23H2,1-6H3/b17-11+/t25-,28+,29+,30-,31+,32+,36+,37-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CPBQNAKTSMCPNH-NXVZWREOSA-N

> <PUBCHEM_XLOGP3_AA>
10.8

> <PUBCHEM_EXACT_MASS>
562.402

> <PUBCHEM_MOLECULAR_FORMULA>
C37H54O4

> <PUBCHEM_MOLECULAR_WEIGHT>
562.835

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C=CC5=CC(=C(C=C5)O)OC)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)/C=C/C5=CC(=C(C=C5)O)OC)C)C

> <PUBCHEM_CACTVS_TPSA>
55.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
562.402

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
25  1  5
11  21  5
16  26  6
35  36  8
35  37  8
36  38  8
37  39  8
38  40  8
39  40  8
5  17  5
6  42  6
7  43  5
8  44  6
9  45  6

$$$$
100989384
  -OEChem-03091715332D

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    7.2115   -0.9410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0116   -1.9210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038   -3.9210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4649    0.6080    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4649   -0.3920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5988   -0.8920    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7328   -0.3920    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4111    0.9127    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5988    1.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8228   -0.8989    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4111   -0.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7328    0.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9947    0.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6149   -1.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7217    1.8632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4649    1.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8148   -1.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8960   -0.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7169   -2.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8305    0.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8794   -2.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9481   -0.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7002    2.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9397   -1.9477    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0539    2.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0109    3.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9894    3.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3001    4.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2077   -1.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2786    4.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6322    4.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3397   -2.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4756   -1.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6077   -2.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7436   -1.9277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6038   -3.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8757   -2.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359   -3.9277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -3.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5548   -1.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3382   -1.3114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4689    0.0330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2508    1.0446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9974    1.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2003    1.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1600   -1.2637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9485   -1.0060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8449    1.6080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5060    0.1472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7192   -3.0813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4820   -2.9662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7435   -0.2775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3364   -0.9641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7208    1.4498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9385   -2.5677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9903    3.6396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3971    3.1073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0100    2.6065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6032    3.1388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6934    4.0488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0937    5.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2182    5.3825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1708    4.5069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4064    3.7762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8853    4.5108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1507    4.9896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3373   -3.0577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4780   -1.3144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7460   -1.3077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1396   -3.7431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7335   -4.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0140   -1.3010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -4.9186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9976   -5.5410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -4.9234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 25  1  1  1  0  0  0
  1 30  1  0  0  0  0
  2 30  2  0  0  0  0
  3 38  1  0  0  0  0
  3 92  1  0  0  0  0
  4 40  1  0  0  0  0
  4 41  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  1  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 42  1  6  0  0  0
  7  8  1  0  0  0  0
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  8 11  1  0  0  0  0
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  9 45  1  6  0  0  0
 10 13  1  0  0  0  0
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 10 47  1  0  0  0  0
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 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
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 15 20  1  0  0  0  0
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 16 24  1  0  0  0  0
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 17 57  1  0  0  0  0
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 22 25  1  0  0  0  0
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 23 25  1  0  0  0  0
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 23 69  1  0  0  0  0
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 24 71  1  0  0  0  0
 25 72  1  0  0  0  0
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 26 75  1  0  0  0  0
 27 28  1  0  0  0  0
 27 76  1  0  0  0  0
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 29 32  1  0  0  0  0
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 30 33  1  0  0  0  0
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 31 85  1  0  0  0  0
 31 86  1  0  0  0  0
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 34 35  1  0  0  0  0
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 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
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 37 39  2  0  0  0  0
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 38 40  2  0  0  0  0
 39 40  1  0  0  0  0
 39 91  1  0  0  0  0
 41 93  1  0  0  0  0
 41 94  1  0  0  0  0
 41 95  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
100989384

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
968

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OAAAAAAAAAAAAAAAAAAAAYAAAAAwYMEAAAAAAGCBAAAAGgAACAAADxSgmAIyDoAABgCIAiDSCAACCAAgIAAIiAAGiMgNJiKGMRqCcCMkwBELuYeAwPAPoAABAAAAQADAAAYAACCAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(3-hydroxy-4-methoxy-phenyl)prop-2-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-(3-hydroxy-4-methoxyphenyl)-2-propenoic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(4-methoxy-3-oxidanyl-phenyl)prop-2-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-(3-hydroxy-4-methoxy-phenyl)acrylic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C37H54O4/c1-24(2)8-7-9-25(3)30-14-15-31-29-13-12-27-23-28(18-20-36(27,4)32(29)19-21-37(30,31)5)41-35(39)17-11-26-10-16-34(40-6)33(38)22-26/h10-12,16-17,22,24-25,28-32,38H,7-9,13-15,18-21,23H2,1-6H3/b17-11+/t25-,28+,29+,30-,31+,32+,36+,37-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HWQOCIIUIKXFQS-NXVZWREOSA-N

> <PUBCHEM_XLOGP3_AA>
10.8

> <PUBCHEM_EXACT_MASS>
562.402

> <PUBCHEM_MOLECULAR_FORMULA>
C37H54O4

> <PUBCHEM_MOLECULAR_WEIGHT>
562.835

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C=CC5=CC(=C(C=C5)OC)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)/C=C/C5=CC(=C(C=C5)OC)O)C)C

> <PUBCHEM_CACTVS_TPSA>
55.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
562.402

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
25  1  5
11  21  5
16  26  6
35  36  8
35  37  8
36  38  8
37  39  8
38  40  8
39  40  8
5  17  5
6  42  6
7  43  5
8  44  6
9  45  6

$$$$
86761550
  -OEChem-03091715332D

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    2.2678    0.6369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4075    2.1402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3227   13.4606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7316   12.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    0.6436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2349   11.1128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6609    3.6893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6609    2.6893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7948    2.1893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9288    2.6893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6071    3.9940    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7948    4.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0188    2.1824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6071    2.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9288    3.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1907    3.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8109    1.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9177    4.9445    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6609    4.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0108    1.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0920    2.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9129    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0265    3.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0754    0.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1441    2.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8962    5.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1357    1.1336    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2499    5.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2069    6.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1854    6.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4961    7.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4746    7.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8282    8.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4258   11.7006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7349   12.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7349   12.6516    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0439   11.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4748   11.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7508    1.8440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5342    1.7699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6649    3.1143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4468    4.1259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1934    4.6642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3963    4.6642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3560    1.8176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1445    2.0753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7168    4.2719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3182    3.5816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6516    2.7745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6516    3.6040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0289    0.5674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
 28  2  1  1  0  0  0
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 37  4  1  1  0  0  0
  4 97  1  0  0  0  0
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 38 92  1  0  0  0  0
 38 93  1  0  0  0  0
 39 95  1  0  0  0  0
 39 96  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
86761550

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
743

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/OAIAAAAAAAAAAAAAAAAAAeIAAAAwYIAAAAAAAGCAAAAAHgAQiCAADzzhgAYCAALAAxCAAiBCAAAAAAAgAAAACIAIAAgCEAIAgQAEQAAG0ACYAAPQ0PAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxyphosphonamidous acid;(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxyphosphonamidous acid;(3R,5S)-5-(hydroxymethyl)-3-pyrrolidinol

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxyphosphonamidous acid;(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxyphosphonamidous acid;(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxyphosphonamidous acid;(3R,5S)-5-methylolpyrrolidin-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H48NO2P.C5H11NO2/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(30-31(28)29)13-15-26(20,4)25(22)14-16-27(23,24)5;7-3-4-1-5(8)2-6-4/h9,18-19,21-25,29H,6-8,10-17,28H2,1-5H3;4-8H,1-3H2/t19-,21+,22+,23-,24+,25+,26+,27-,31?;4-,5+/m10/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QTUYXUHNPJEEKY-CNGCXFCQSA-N

> <PUBCHEM_EXACT_MASS>
566.421

> <PUBCHEM_MOLECULAR_FORMULA>
C32H59N2O4P

> <PUBCHEM_MOLECULAR_WEIGHT>
566.808

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OP(N)O)C)C.C1C(CNC1CO)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OP(N)O)C)C.C1[C@H](CN[C@@H]1CO)O

> <PUBCHEM_CACTVS_TPSA>
108

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
566.421

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  3  3
10  41  5
11  42  6
12  43  6
14  24  5
19  29  6
28  2  5
35  39  6
37  4  5
8  20  5
9  40  6

$$$$
71313712
  -OEChem-03091715332D

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   12.7932    2.3438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4061    1.8430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9994    2.3754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0896    3.2854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6953    2.9998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2886    3.5321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4899    4.5716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6143    4.6190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5669    3.7435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5921    4.6978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742   -2.0778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678   -4.5132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681   -2.8824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8617   -5.3178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -4.5024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 72  1  0  0  0  0
 25  2  1  6  0  0  0
  2 30  1  0  0  0  0
  3 30  2  0  0  0  0
  4 31  1  0  0  0  0
  4 83  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  1  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 39  1  6  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 40  1  1  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 41  1  6  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 42  1  6  0  0  0
 10 13  1  0  0  0  0
 10 43  1  0  0  0  0
 10 44  1  0  0  0  0
 11 14  1  0  0  0  0
 11 45  1  0  0  0  0
 11 46  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 21  1  1  0  0  0
 13 47  1  0  0  0  0
 13 48  1  0  0  0  0
 14 49  1  0  0  0  0
 15 20  1  0  0  0  0
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 15 51  1  0  0  0  0
 16 24  1  0  0  0  0
 16 26  1  6  0  0  0
 16 52  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 17 55  1  0  0  0  0
 18 20  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 22 25  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 23 25  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 24 27  1  0  0  0  0
 24 66  1  0  0  0  0
 24 67  1  0  0  0  0
 25 68  1  0  0  0  0
 26 69  1  0  0  0  0
 26 70  1  0  0  0  0
 26 71  1  0  0  0  0
 27 28  1  0  0  0  0
 27 73  1  0  0  0  0
 27 74  1  0  0  0  0
 28 29  1  0  0  0  0
 28 75  1  0  0  0  0
 28 76  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 77  1  0  0  0  0
 30 33  1  0  0  0  0
 31 78  1  0  0  0  0
 31 79  1  0  0  0  0
 32 80  1  0  0  0  0
 32 81  1  0  0  0  0
 32 82  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 84  1  0  0  0  0
 35 37  2  0  0  0  0
 35 85  1  0  0  0  0
 36 38  2  0  0  0  0
 36 86  1  0  0  0  0
 37 38  1  0  0  0  0
 37 87  1  0  0  0  0
 38 88  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71313712

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
861

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OAAAAAAAAAAAAAAAAAAAAYAAAAAwYMEAAAAAAGCBAAAAGgAACAAADxSgmAIyCIAABgCIAiDSCAACAAAkAAAIiAEACMgINjKANRiCcQAkwAEIqYeIyPCPgAAAAAAAAADAAAQAACAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3R,8S,9S,10R,13S,14S,17R)-16-hydroxy-17-[(1R)-6-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
benzoic acid [(3R,8S,9S,10R,13S,14S,17R)-16-hydroxy-17-[(2R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3R,8S,9S,10R,13S,14S,17R)-16-hydroxy-17-[(2R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-7-oxidanyl-heptan-2-yl]-16-oxidanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
benzoic acid [(3R,8S,9S,10R,13S,14S,17R)-16-hydroxy-17-[(1R)-6-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C34H50O4/c1-22(21-35)9-8-10-23(2)31-30(36)20-29-27-14-13-25-19-26(38-32(37)24-11-6-5-7-12-24)15-17-33(25,3)28(27)16-18-34(29,31)4/h5-7,11-13,22-23,26-31,35-36H,8-10,14-21H2,1-4H3/t22?,23-,26-,27-,28+,29+,30?,31+,33+,34+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KILKHVPXJRUSKG-MFHJMYPOSA-N

> <PUBCHEM_XLOGP3_AA>
8

> <PUBCHEM_EXACT_MASS>
522.371

> <PUBCHEM_MOLECULAR_FORMULA>
C34H50O4

> <PUBCHEM_MOLECULAR_WEIGHT>
522.77

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCCC(C)C1C(CC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C5=CC=CC=C5)C)C)O)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)CO)[C@H]1C(C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@H](C4)OC(=O)C5=CC=CC=C5)C)C)O

> <PUBCHEM_CACTVS_TPSA>
66.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
522.371

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  1  3
12  21  5
16  26  6
25  2  6
29  32  3
33  34  8
33  35  8
34  36  8
35  37  8
36  38  8
37  38  8
5  17  5
6  39  6
7  40  5
8  41  6
9  42  6

$$$$
21954319
  -OEChem-03091715332D

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 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
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 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
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 21 58  1  0  0  0  0
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 35 87  1  0  0  0  0
 35 91  1  0  0  0  0
 35 92  1  0  0  0  0
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 36 89  1  0  0  0  0
 36 90  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21954319

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
791

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAHgAQAAAADxThgAYCCAPABACIAiBCGAAAAAAgAAAACIAIAAkAQAIAAQAYAAAE1gAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-(dimethylamino)ethyl]carbamate

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(dimethylamino)ethyl]carbamic acid [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-(dimethylamino)ethyl]carbamate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-(dimethylamino)ethyl]carbamate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(dimethylamino)ethyl]carbamic acid [17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C32H56N2O2/c1-22(2)9-8-10-23(3)27-13-14-28-26-12-11-24-21-25(36-30(35)33-19-20-34(6)7)15-17-31(24,4)29(26)16-18-32(27,28)5/h11,22-23,25-29H,8-10,12-21H2,1-7H3,(H,33,35)

> <PUBCHEM_IUPAC_INCHIKEY>
HIHOWBSBBDRPDW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
9

> <PUBCHEM_EXACT_MASS>
500.434

> <PUBCHEM_MOLECULAR_FORMULA>
C32H56N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
500.812

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)NCCN(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)NCCN(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
41.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
500.434

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
8

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
25  1  3
11  21  3
16  26  3
5  17  3
6  12  3
7  15  3
8  13  3
9  14  3

$$$$
16130391
  -OEChem-03091715332D

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195360  1  0  0  0  0
196197  1  0  0  0  0
196358  1  0  0  0  0
196359  1  0  0  0  0
197361  1  0  0  0  0
198362  1  0  0  0  0
198363  1  0  0  0  0
199210  1  0  0  0  0
200212  2  0  0  0  0
200365  1  0  0  0  0
202204  1  0  0  0  0
202211  1  0  0  0  0
202366  1  0  0  0  0
203213  2  0  0  0  0
203367  1  0  0  0  0
204207  1  0  0  0  0
204368  1  0  0  0  0
206218  2  0  0  0  0
206369  1  0  0  0  0
207208  1  0  0  0  0
207370  1  0  0  0  0
207371  1  0  0  0  0
208372  1  0  0  0  0
211373  1  0  0  0  0
211374  1  0  0  0  0
212217  1  0  0  0  0
212221  1  0  0  0  0
213219  1  0  0  0  0
213222  1  0  0  0  0
215223  2  0  0  0  0
215376  1  0  0  0  0
218220  1  0  0  0  0
218381  1  0  0  0  0
221383  1  0  0  0  0
221384  1  0  0  0  0
221385  1  0  0  0  0
222386  1  0  0  0  0
222387  1  0  0  0  0
222388  1  0  0  0  0
223225  1  0  0  0  0
223390  1  0  0  0  0
224227  2  0  0  0  0
224392  1  0  0  0  0
227228  1  0  0  0  0
227229  1  0  0  0  0
229400  1  0  0  0  0
229401  1  0  0  0  0
229402  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16130391

> <PUBCHEM_COMPOUND_CANONICALIZED>
0

> <PUBCHEM_CACTVS_COMPLEXITY>
9790

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
69

> <PUBCHEM_CACTVS_HBOND_DONOR>
23

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
68

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB//gOAAAAAAAAAAAAAAAAAAeJEiRIwYIECAAAAAGCBgAAAHgAQiCAADxzhlgYHuBfMFxCoQyf3fICAgC03EqAJWIG4VFiDWApAySAfQIgP1yLLAOOw8PIPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C124H173N29O66P10/c1-58(2)11-10-12-59(3)67-15-16-68-66-14-13-64-31-65(17-24-123(64,8)69(66)18-25-124(67,68)9)200-105(155)42-132-220(170,171)190-48-81-71(33-96(202-81)144-26-19-90(125)133-114(144)161)211-222(174,175)196-53-86-76(38-101(207-86)150-44-61(5)109(157)141-120(150)167)216-227(184,185)194-51-84-73(35-98(205-84)146-28-21-92(127)135-116(146)163)213-223(176,177)192-50-83-75(37-100(204-83)148-30-23-94(129)137-118(148)165)215-225(180,181)199-56-89-79(41-104(210-89)153-57-131-106-107(153)138-113(130)139-112(106)160)219-229(188,189)195-52-85-74(36-99(206-85)147-29-22-93(128)136-117(147)164)214-224(178,179)197-54-87-78(40-103(208-87)152-46-63(7)111(159)143-122(152)169)218-228(186,187)198-55-88-77(39-102(209-88)151-45-62(6)110(158)142-121(151)168)217-226(182,183)193-49-82-72(34-97(203-82)145-27-20-91(126)134-115(145)162)212-221(172,173)191-47-80-70(154)32-95(201-80)149-43-60(4)108(156)140-119(149)166/h13,19-23,26-30,43-46,57-59,65-89,95-104,154H,10-12,14-18,24-25,31-42,47-56H2,1-9H3,(H,172,173)(H,174,175)(H,176,177)(H,178,179)(H,180,181)(H,182,183)(H,184,185)(H,186,187)(H,188,189)(H2,125,133,161)(H2,126,134,162)(H2,127,135,163)(H2,128,136,164)(H2,129,137,165)(H2,132,170,171)(H,140,156,166)(H,141,157,167)(H,142,158,168)(H,143,159,169)(H3,130,138,139,160)

> <PUBCHEM_IUPAC_INCHIKEY>
KTDABVVHTIMVRU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-12.2

> <PUBCHEM_EXACT_MASS>
3434.848

> <PUBCHEM_MOLECULAR_FORMULA>
C124H173N29O66P10

> <PUBCHEM_MOLECULAR_WEIGHT>
3435.623

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OC3CC(OC3COP(=O)(O)OC4CC(OC4COP(=O)(O)OC5CC(OC5COP(=O)(O)OC6CC(OC6COP(=O)(O)OC7CC(OC7COP(=O)(O)OC8CC(OC8COP(=O)(O)OC9CC(OC9COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(NCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C)O)N1C=CC(=NC1=O)N)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=CC(=NC1=O)N)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OC3CC(OC3COP(=O)(O)OC4CC(OC4COP(=O)(O)OC5CC(OC5COP(=O)(O)OC6CC(OC6COP(=O)(O)OC7CC(OC7COP(=O)(O)OC8CC(OC8COP(=O)(O)OC9CC(OC9COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(NCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C)O)N1C=CC(=NC1=O)N)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=CC(=NC1=O)N)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)O

> <PUBCHEM_CACTVS_TPSA>
1280

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
3433.845

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
229

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
38

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1001

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
100  209  8
100  220  8
101  216  8
101  225  8
104  226  8
104  228  8
106  118  3
107  113  3
108  116  3
109  114  3
126  11  3
110  115  3
112  122  3
117  127  3
136  135  3
140  142  8
142  143  8
145  144  3
149  151  8
151  152  8
155  153  3
159  161  8
161  162  8
164  163  3
168  170  8
137  17  3
170  172  8
173  171  3
179  189  3
180  191  3
183  194  3
190  199  8
193  198  3
199  210  8
200  212  8
202  211  3
203  213  8
206  218  8
212  217  8
213  219  8
215  223  8
218  220  8
223  225  8
224  227  8
227  228  8
146  23  3
156  30  3
165  36  3
174  42  3
177  47  3
178  48  3
181  49  3
192  54  3
204  65  3
139  78  3
78  140  8
78  141  8
79  141  8
79  143  8
148  81  3
81  149  8
81  150  8
82  150  8
82  152  8
158  83  3
83  159  8
83  160  8
84  160  8
84  162  8
167  86  3
86  168  8
86  169  8
87  169  8
87  172  8
176  89  3
89  190  8
89  195  8
185  90  3
90  200  8
90  201  8
188  91  3
91  203  8
91  205  8
187  92  3
92  206  8
92  209  8
93  195  8
93  199  8
197  94  3
94  215  8
94  216  8
95  190  8
95  214  8
96  201  8
96  217  8
97  210  8
97  214  8
98  205  8
98  219  8
208  99  3
99  224  8
99  226  8

$$$$
16130386
  -OEChem-03091715332D

734788  0     1  0  0  0  0  0999 V2000
   15.6445   18.2644    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   20.3151   17.0705    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   24.1002   17.5621    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   27.9047   17.8682    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   30.1427   13.5984    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   28.4672    9.0782    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   28.5604    5.2624    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   33.0408    3.4830    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   35.2788   -0.7868    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   33.6032   -5.3070    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   33.6965   -9.1227    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   42.4971   -8.7632    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   38.1768  -10.9021    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   46.3017   -8.4572    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   50.6220   -6.3183    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   57.1998   -8.6347    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   54.4265   -6.0122    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   57.1065  -12.4504    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   54.2085  -14.9343    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   51.9705  -19.2041    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   12.1804   18.2644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0464   16.7644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5105   18.7644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1445   17.3983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1445   19.1304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3471   19.7589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3641   17.3795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2662   16.7614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0061   16.1194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6241   18.0215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3143   20.1758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9522   23.6210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7341   14.5232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2341   17.0621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9662   18.0621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6002   18.4281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6002   16.6960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7232   14.7323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0853   11.2871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9368   20.5566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9537   18.1772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.8558   17.5591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5957   16.9171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2138   18.8192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.4126   24.2816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.8238   16.8598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.7360   14.5119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.5495   12.6848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.2292   13.1916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.0563   14.0051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.3466   10.7543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.8739    9.9917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0604    8.1646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5536    9.4849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.3807    8.6714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6810    6.9386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.1537    6.1760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.9672    4.3489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.4740    5.6692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6469    4.8557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8684    2.4648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.0897    3.7920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.9918    3.1740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.3498    4.4341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.7318    2.5320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.0238    0.3834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.9598    2.4746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.8720    0.1268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.6855   -1.7003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.3652   -1.1935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.1923   -0.3801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.2551    0.5486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.4826   -3.6308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.0099   -4.3934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.1965   -6.2205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.6896   -4.9003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.5167   -5.7137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.5871   -6.6253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.8170   -7.4465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.2897   -8.2092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.1311  -11.8021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.0045  -11.9204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   44.3337   -5.7687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   49.2559   -9.3571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.6311   -9.2632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.2257  -10.5931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   45.3506   -8.1481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   57.8808   -5.3733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.1032  -10.0363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   52.4585   -3.3238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   49.7559   -6.8183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   59.9859  -10.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.1279  -11.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   43.3631   -8.2632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   56.7930   -7.7212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   47.2527   -8.7662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   53.4755   -5.7032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   57.3808  -15.9525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   57.5132  -11.5369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   51.4880   -5.8183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   51.2894  -15.9427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   55.3776   -6.3212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   57.6065   -9.5482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   55.1595  -14.6253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.6100   -8.7160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.7829   -9.5294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   56.6998  -13.3640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   52.3772  -18.2906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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371651  1  0  0  0  0
372652  1  0  0  0  0
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375656  1  0  0  0  0
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380662  1  0  0  0  0
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381663  1  0  0  0  0
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382665  1  0  0  0  0
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384395  2  0  0  0  0
385397  1  0  0  0  0
386398  1  0  0  0  0
387668  1  0  0  0  0
387669  1  0  0  0  0
388405  1  0  0  0  0
389670  1  0  0  0  0
390671  1  0  0  0  0
391672  1  0  0  0  0
392400  1  0  0  0  0
393673  1  0  0  0  0
393674  1  0  0  0  0
394675  1  0  0  0  0
395408  1  0  0  0  0
396403  1  0  0  0  0
397413  2  0  0  0  0
398414  2  0  0  0  0
399677  1  0  0  0  0
400421  2  0  0  0  0
401416  2  0  0  0  0
401678  1  0  0  0  0
403425  2  0  0  0  0
404423  2  0  0  0  0
404681  1  0  0  0  0
407409  1  0  0  0  0
407420  1  0  0  0  0
407683  1  0  0  0  0
409412  1  0  0  0  0
409684  1  0  0  0  0
410424  1  0  0  0  0
412415  1  0  0  0  0
412686  1  0  0  0  0
412687  1  0  0  0  0
415688  1  0  0  0  0
416426  1  0  0  0  0
416432  1  0  0  0  0
417689  1  0  0  0  0
418431  2  0  0  0  0
418690  1  0  0  0  0
420694  1  0  0  0  0
420695  1  0  0  0  0
423429  1  0  0  0  0
423698  1  0  0  0  0
424435  2  0  0  0  0
427700  1  0  0  0  0
428701  1  0  0  0  0
430702  1  0  0  0  0
431434  1  0  0  0  0
431704  1  0  0  0  0
432705  1  0  0  0  0
432706  1  0  0  0  0
432707  1  0  0  0  0
433708  1  0  0  0  0
436439  2  0  0  0  0
436723  1  0  0  0  0
438724  1  0  0  0  0
439440  1  0  0  0  0
439441  1  0  0  0  0
441732  1  0  0  0  0
441733  1  0  0  0  0
441734  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16130386

> <PUBCHEM_COMPOUND_CANONICALIZED>
0

> <PUBCHEM_CACTVS_COMPLEXITY>
19500

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
157

> <PUBCHEM_CACTVS_HBOND_DONOR>
45

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
128

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB//gOAAAAAAAAAAAAAAAAAAeLFixY8eLFiwAAAAHiB/gAAHgAQiCAADxzhlwYH+L/MFxCoQyf3fICAgC03EqAJWKG4VFiDWApAyWAfRIgP1yLLAOOw8PIPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C224H293N79O118P20/c1-96(2)11-10-12-97(3)105-15-16-106-104-14-13-102-31-103(17-24-223(102,8)107(104)18-25-224(105,106)9)382-173(305)52-268-422(322,323)362-58-129-114(38-159(389-129)290-54-99(5)205(307)281-220(290)319)408-429(336,337)369-64-135-116(40-161(390-135)292-56-101(7)207(309)283-222(292)321)410-431(340,341)380-75-146-126(50-171(401-146)302-94-266-183-202(302)275-212(239)278-209(183)311)420-440(358,359)376-71-142-123(47-168(397-142)299-91-263-180-191(236)247-83-255-199(180)299)417-437(352,353)375-70-141-121(45-166(396-141)297-89-261-178-189(234)245-81-253-197(178)297)415-435(348,349)373-68-139-118(42-163(394-139)294-86-258-175-186(231)242-78-250-194(175)294)412-432(342,343)367-62-133-110(34-155(387-133)285-27-20-149(226)270-215(285)314)404-425(328,329)364-59-130-109(33-154(384-130)284-26-19-148(225)269-214(284)313)403-424(326,327)365-60-131-111(35-156(385-131)286-28-21-150(227)271-216(286)315)407-428(334,335)379-74-145-125(49-170(400-145)301-93-265-182-201(301)274-211(238)277-208(182)310)419-439(356,357)378-73-144-124(48-169(399-144)300-92-264-181-192(237)248-84-256-200(181)300)418-438(354,355)381-76-147-127(51-172(402-147)303-95-267-184-203(303)276-213(240)279-210(184)312)421-441(360,361)377-72-143-122(46-167(398-143)298-90-262-179-190(235)246-82-254-198(179)298)416-436(350,351)374-69-140-119(43-164(395-140)295-87-259-176-187(232)243-79-251-195(176)295)413-433(344,345)368-63-134-113(37-158(388-134)288-30-23-152(229)273-218(288)317)406-427(332,333)372-67-138-120(44-165(393-138)296-88-260-177-188(233)244-80-252-196(177)296)414-434(346,347)370-65-136-115(39-160(391-136)291-55-100(6)206(308)282-221(291)320)409-430(338,339)366-61-132-112(36-157(386-132)287-29-22-151(228)272-217(287)316)405-426(330,331)371-66-137-117(41-162(392-137)293-85-257-174-185(230)241-77-249-193(174)293)411-423(324,325)363-57-128-108(304)32-153(383-128)289-53-98(4)204(306)280-219(289)318/h13,19-23,26-30,53-56,77-97,103-147,153-172,304H,10-12,14-18,24-25,31-52,57-76H2,1-9H3,(H,324,325)(H,326,327)(H,328,329)(H,330,331)(H,332,333)(H,334,335)(H,336,337)(H,338,339)(H,340,341)(H,342,343)(H,344,345)(H,346,347)(H,348,349)(H,350,351)(H,352,353)(H,354,355)(H,356,357)(H,358,359)(H,360,361)(H2,225,269,313)(H2,226,270,314)(H2,227,271,315)(H2,228,272,316)(H2,229,273,317)(H2,230,241,249)(H2,231,242,250)(H2,232,243,251)(H2,233,244,252)(H2,234,245,253)(H2,235,246,254)(H2,236,247,255)(H2,237,248,256)(H2,268,322,323)(H,280,306,318)(H,281,307,319)(H,282,308,320)(H,283,309,321)(H3,238,274,277,310)(H3,239,275,278,311)(H3,240,276,279,312)

> <PUBCHEM_IUPAC_INCHIKEY>
KLHYMIGDZWAVNR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-29.7

> <PUBCHEM_EXACT_MASS>
6598.417

> <PUBCHEM_MOLECULAR_FORMULA>
C224H293N79O118P20

> <PUBCHEM_MOLECULAR_WEIGHT>
6599.718

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OC3CC(OC3COP(=O)(O)OC4CC(OC4COP(=O)(O)OC5CC(OC5COP(=O)(O)OC6CC(OC6COP(=O)(O)OC7CC(OC7COP(=O)(O)OC8CC(OC8COP(=O)(O)OC9CC(OC9COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(NCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C)O)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=CN=C2N)N1C=NC2=C1N=CN=C2N)N1C=NC2=C1N=CN=C2N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=CN=C2N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=CN=C2N)N1C=NC2=C1N=CN=C2N)N1C=CC(=NC1=O)N)N1C=NC2=C1N=CN=C2N)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1C=NC2=C1N=CN=C2N)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OC3CC(OC3COP(=O)(O)OC4CC(OC4COP(=O)(O)OC5CC(OC5COP(=O)(O)OC6CC(OC6COP(=O)(O)OC7CC(OC7COP(=O)(O)OC8CC(OC8COP(=O)(O)OC9CC(OC9COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(NCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C)O)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=CN=C2N)N1C=NC2=C1N=CN=C2N)N1C=NC2=C1N=CN=C2N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=CN=C2N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=CN=C2N)N1C=NC2=C1N=CN=C2N)N1C=CC(=NC1=O)N)N1C=NC2=C1N=CN=C2N)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1C=NC2=C1N=CN=C2N)O

> <PUBCHEM_CACTVS_TPSA>
2650

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
6596.411

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
441

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
68

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
746

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
371  104  3
378  108  3
409  129  3
251  140  3
140  252  8
140  253  8
141  253  8
141  255  8
261  142  3
142  262  8
142  263  8
143  263  8
143  265  8
271  144  3
144  272  8
144  273  8
145  273  8
145  274  8
146  272  8
146  277  8
147  276  8
147  277  8
281  149  3
149  282  8
149  283  8
150  283  8
150  284  8
151  282  8
151  287  8
152  286  8
152  287  8
291  154  3
154  292  8
154  293  8
155  293  8
155  294  8
156  292  8
156  297  8
157  296  8
157  297  8
301  159  3
159  302  8
159  303  8
160  303  8
160  304  8
161  302  8
161  307  8
162  306  8
162  307  8
311  164  3
164  312  8
164  313  8
165  313  8
165  315  8
320  167  3
167  321  8
167  322  8
168  322  8
168  324  8
329  170  3
170  330  8
170  331  8
171  331  8
171  334  8
338  173  3
173  373  8
173  377  8
346  174  3
174  384  8
174  389  8
349  175  3
175  385  8
175  390  8
350  176  3
176  386  8
176  391  8
354  177  3
177  392  8
177  394  8
361  178  3
178  396  8
178  399  8
368  179  3
179  404  8
179  406  8
370  180  3
180  401  8
180  402  8
181  377  8
181  388  8
380  182  3
182  418  8
182  419  8
383  183  3
183  410  8
183  417  8
184  373  8
184  411  8
185  389  8
185  395  8
186  390  8
186  397  8
187  391  8
187  398  8
188  394  8
188  400  8
189  384  8
189  422  8
190  385  8
190  427  8
191  386  8
191  428  8
192  399  8
192  403  8
193  392  8
193  430  8
194  405  8
194  411  8
195  402  8
195  426  8
196  396  8
196  433  8
197  408  8
197  422  8
198  406  8
198  429  8
199  417  8
199  424  8
200  413  8
200  427  8
415  201  3
201  436  8
201  437  8
202  414  8
202  428  8
203  421  8
203  430  8
204  419  8
204  434  8
205  410  8
205  438  8
209  425  8
209  433  8
238  21  3
214  435  8
214  438  8
216  437  8
216  440  8
218  230  3
219  225  3
220  228  3
221  226  3
222  227  3
224  234  3
229  239  3
248  247  3
252  254  8
254  255  8
258  256  3
262  264  8
264  265  8
268  266  3
249  27  3
272  274  8
274  276  8
278  275  3
282  284  8
284  286  8
288  285  3
292  294  8
294  296  8
298  295  3
302  304  8
304  306  8
308  305  3
312  314  8
314  315  8
317  316  3
321  323  8
323  324  8
326  325  3
330  332  8
332  334  8
335  333  3
259  34  3
341  359  3
342  357  3
344  363  3
352  367  3
356  372  3
362  375  3
365  379  3
373  388  8
374  387  3
381  393  3
384  395  8
385  397  8
386  398  8
388  405  8
392  400  8
395  408  8
396  403  8
397  413  8
398  414  8
400  421  8
401  416  8
403  425  8
404  423  8
407  420  3
269  41  3
410  424  8
416  426  8
418  431  8
423  429  8
424  435  8
431  434  8
436  439  8
439  440  8
279  47  3
289  52  3
299  57  3
309  62  3
318  68  3
327  74  3
336  80  3
339  85  3
340  86  3
343  87  3
351  91  3
355  95  3
360  97  3
364  99  3

$$$$
16130377
  -OEChem-03091715332D

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   37.2424   16.4885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.7415    7.5986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1357   15.5696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4609   12.1403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.4845   17.6111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3818   12.9016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.7415    9.3306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9087   15.0717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1311   14.4245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.4308   11.8143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6997   13.0827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7928   15.9108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.1667   17.4300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.3871   11.3985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5349   13.5525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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310568  1  0  0  0  0
310569  1  0  0  0  0
311570  1  0  0  0  0
312314  1  0  0  0  0
313571  1  0  0  0  0
314316  2  0  0  0  0
315318  1  0  0  0  0
315573  1  0  0  0  0
315574  1  0  0  0  0
317575  1  0  0  0  0
318319  1  0  0  0  0
318576  1  0  0  0  0
319320  1  0  0  0  0
319577  1  0  0  0  0
320321  1  0  0  0  0
320580  1  0  0  0  0
320581  1  0  0  0  0
321582  1  0  0  0  0
322324  2  0  0  0  0
323583  1  0  0  0  0
324326  1  0  0  0  0
325328  1  0  0  0  0
325585  1  0  0  0  0
325586  1  0  0  0  0
328329  1  0  0  0  0
328587  1  0  0  0  0
329330  1  0  0  0  0
329589  1  0  0  0  0
330331  1  0  0  0  0
330592  1  0  0  0  0
330593  1  0  0  0  0
331594  1  0  0  0  0
332334  2  0  0  0  0
332595  1  0  0  0  0
334336  1  0  0  0  0
334597  1  0  0  0  0
335337  1  0  0  0  0
335598  1  0  0  0  0
335599  1  0  0  0  0
337338  1  0  0  0  0
337600  1  0  0  0  0
338339  1  0  0  0  0
338601  1  0  0  0  0
339340  1  0  0  0  0
339602  1  0  0  0  0
339603  1  0  0  0  0
340604  1  0  0  0  0
341342  1  0  0  0  0
341344  1  0  0  0  0
341607  1  0  0  0  0
342360  1  0  0  0  0
342608  1  0  0  0  0
343345  1  0  0  0  0
343349  1  0  0  0  0
343609  1  0  0  0  0
344347  1  0  0  0  0
344610  1  0  0  0  0
344611  1  0  0  0  0
345358  1  0  0  0  0
345612  1  0  0  0  0
346348  1  0  0  0  0
346351  1  0  0  0  0
346613  1  0  0  0  0
347614  1  0  0  0  0
348367  1  0  0  0  0
348615  1  0  0  0  0
349353  1  0  0  0  0
349616  1  0  0  0  0
349617  1  0  0  0  0
350352  1  0  0  0  0
350355  1  0  0  0  0
350618  1  0  0  0  0
351354  1  0  0  0  0
351619  1  0  0  0  0
351620  1  0  0  0  0
352369  1  0  0  0  0
352621  1  0  0  0  0
353622  1  0  0  0  0
354623  1  0  0  0  0
355356  1  0  0  0  0
355624  1  0  0  0  0
355625  1  0  0  0  0
356626  1  0  0  0  0
357359  1  0  0  0  0
357365  1  0  0  0  0
357627  1  0  0  0  0
358628  1  0  0  0  0
358629  1  0  0  0  0
359378  1  0  0  0  0
359630  1  0  0  0  0
360631  1  0  0  0  0
360632  1  0  0  0  0
361363  1  0  0  0  0
361366  1  0  0  0  0
361633  1  0  0  0  0
362364  1  0  0  0  0
362368  1  0  0  0  0
362634  1  0  0  0  0
363383  1  0  0  0  0
363635  1  0  0  0  0
364382  1  0  0  0  0
364636  1  0  0  0  0
365370  1  0  0  0  0
365637  1  0  0  0  0
365638  1  0  0  0  0
366374  1  0  0  0  0
366639  1  0  0  0  0
366640  1  0  0  0  0
367641  1  0  0  0  0
367642  1  0  0  0  0
368372  1  0  0  0  0
368643  1  0  0  0  0
368644  1  0  0  0  0
369645  1  0  0  0  0
369646  1  0  0  0  0
370647  1  0  0  0  0
371373  1  0  0  0  0
371375  1  0  0  0  0
371648  1  0  0  0  0
372649  1  0  0  0  0
373386  1  0  0  0  0
373650  1  0  0  0  0
374651  1  0  0  0  0
375377  1  0  0  0  0
375652  1  0  0  0  0
375653  1  0  0  0  0
376389  1  0  0  0  0
377654  1  0  0  0  0
378655  1  0  0  0  0
378656  1  0  0  0  0
379380  1  0  0  0  0
379388  1  0  0  0  0
379657  1  0  0  0  0
380384  1  0  0  0  0
380658  1  0  0  0  0
381659  1  0  0  0  0
382660  1  0  0  0  0
382661  1  0  0  0  0
383662  1  0  0  0  0
383663  1  0  0  0  0
384385  1  0  0  0  0
384664  1  0  0  0  0
384665  1  0  0  0  0
385666  1  0  0  0  0
386667  1  0  0  0  0
386668  1  0  0  0  0
387397  2  0  0  0  0
388669  1  0  0  0  0
388670  1  0  0  0  0
389403  2  0  0  0  0
390398  2  0  0  0  0
391399  1  0  0  0  0
392671  1  0  0  0  0
393400  2  0  0  0  0
394672  1  0  0  0  0
395673  1  0  0  0  0
396674  1  0  0  0  0
397413  1  0  0  0  0
398416  1  0  0  0  0
399418  2  0  0  0  0
400420  1  0  0  0  0
401417  2  0  0  0  0
401676  1  0  0  0  0
404407  1  0  0  0  0
404415  1  0  0  0  0
404677  1  0  0  0  0
405424  2  0  0  0  0
405678  1  0  0  0  0
407410  1  0  0  0  0
407679  1  0  0  0  0
408426  2  0  0  0  0
408680  1  0  0  0  0
410411  1  0  0  0  0
410683  1  0  0  0  0
410684  1  0  0  0  0
411685  1  0  0  0  0
412429  2  0  0  0  0
412686  1  0  0  0  0
415688  1  0  0  0  0
415689  1  0  0  0  0
417427  1  0  0  0  0
417433  1  0  0  0  0
419692  1  0  0  0  0
421434  2  0  0  0  0
421693  1  0  0  0  0
424431  1  0  0  0  0
424696  1  0  0  0  0
426432  1  0  0  0  0
426700  1  0  0  0  0
429435  1  0  0  0  0
429703  1  0  0  0  0
430704  1  0  0  0  0
433707  1  0  0  0  0
433708  1  0  0  0  0
433709  1  0  0  0  0
434437  1  0  0  0  0
434710  1  0  0  0  0
436439  1  0  0  0  0
438717  1  0  0  0  0
439440  2  0  0  0  0
441730  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16130377

> <PUBCHEM_COMPOUND_CANONICALIZED>
0

> <PUBCHEM_CACTVS_COMPLEXITY>
19800

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
153

> <PUBCHEM_CACTVS_HBOND_DONOR>
47

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
128

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB//gOAAAAAAAAAAAAAAAAAAeLFixY8eLFiwAAAAHiB/gAAHgAQiCAADxzhlwYH+L/MFxCoQyf3fICAgC03EqAJWKG4VFiDWApAyWAfRIgP1yLLAOOw8PIPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C222H291N81O118P20/c1-94(2)9-8-10-95(3)101-13-14-102-100-12-11-98-33-99(15-24-221(98,6)103(100)16-25-222(101,102)7)382-171(305)54-264-422(322,323)362-58-125-114(49-166(393-125)299-89-259-178-195(299)272-207(236)277-202(178)308)412-432(342,343)367-63-130-110(40-157(388-130)289-31-22-149(228)270-217(289)318)408-428(334,335)373-68-135-115(44-161(394-135)294-84-254-173-184(231)242-78-248-190(173)294)413-436(350,351)372-67-134-113(43-160(392-134)292-56-97(5)201(307)283-220(292)321)411-431(340,341)366-62-129-109(39-156(387-129)288-30-21-148(227)269-216(288)317)407-427(332,333)374-69-136-116(45-162(395-136)295-85-255-174-185(232)243-79-249-191(174)295)414-437(352,353)377-72-139-119(48-165(398-139)298-88-258-177-188(235)246-82-252-194(177)298)417-440(358,359)379-74-141-121(51-168(400-141)301-91-261-180-197(301)274-209(238)279-204(180)310)420-435(348,349)370-65-132-111(41-158(390-132)290-32-23-150(229)271-218(290)319)409-429(336,337)376-71-138-117(46-163(397-138)296-86-256-175-186(233)244-80-250-192(175)296)415-438(354,355)378-73-140-120(50-167(399-140)300-90-260-179-196(300)273-208(237)278-203(179)309)419-434(346,347)369-64-131-107(37-154(389-131)286-28-19-146(225)267-214(286)315)405-425(328,329)371-66-133-112(42-159(391-133)291-55-96(4)200(306)282-219(291)320)410-430(338,339)365-61-128-106(36-153(386-128)285-27-18-145(224)266-213(285)314)404-424(326,327)364-60-127-108(38-155(385-127)287-29-20-147(226)268-215(287)316)406-426(330,331)375-70-137-118(47-164(396-137)297-87-257-176-187(234)245-81-251-193(176)297)416-439(356,357)380-75-142-123(53-170(401-142)303-93-263-182-199(303)276-211(240)281-206(182)312)421-441(360,361)381-76-143-122(52-169(402-143)302-92-262-181-198(302)275-210(239)280-205(181)311)418-433(344,345)368-59-126-105(35-152(384-126)284-26-17-144(223)265-212(284)313)403-423(324,325)363-57-124-104(304)34-151(383-124)293-83-253-172-183(230)241-77-247-189(172)293/h11,17-23,26-32,55-56,77-95,99-143,151-170,304H,8-10,12-16,24-25,33-54,57-76H2,1-7H3,(H,324,325)(H,326,327)(H,328,329)(H,330,331)(H,332,333)(H,334,335)(H,336,337)(H,338,339)(H,340,341)(H,342,343)(H,344,345)(H,346,347)(H,348,349)(H,350,351)(H,352,353)(H,354,355)(H,356,357)(H,358,359)(H,360,361)(H2,223,265,313)(H2,224,266,314)(H2,225,267,315)(H2,226,268,316)(H2,227,269,317)(H2,228,270,318)(H2,229,271,319)(H2,230,241,247)(H2,231,242,248)(H2,232,243,249)(H2,233,244,250)(H2,234,245,251)(H2,235,246,252)(H2,264,322,323)(H,282,306,320)(H,283,307,321)(H3,236,272,277,308)(H3,237,273,278,309)(H3,238,274,279,310)(H3,239,275,280,311)(H3,240,276,281,312)

> <PUBCHEM_IUPAC_INCHIKEY>
GQTWXSDNGMSQDL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-32.7

> <PUBCHEM_EXACT_MASS>
6600.408

> <PUBCHEM_MOLECULAR_FORMULA>
C222H291N81O118P20

> <PUBCHEM_MOLECULAR_WEIGHT>
6601.694

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OC3CC(OC3COP(=O)(O)OC4CC(OC4COP(=O)(O)OC5CC(OC5COP(=O)(O)OC6CC(OC6COP(=O)(O)OC7CC(OC7COP(=O)(O)OC8CC(OC8COP(=O)(O)OC9CC(OC9COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(NCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C)O)N1C=NC2=C1N=C(NC2=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C1N=CN=C2N)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1C=NC2=C1N=CN=C2N)N1C=NC2=C1N=CN=C2N)N1C=NC2=C1N=C(NC2=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C1N=CN=C2N)N1C=NC2=C1N=C(NC2=O)N)N1C=CC(=NC1=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=CN=C2N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=CN=C2N)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OC3CC(OC3COP(=O)(O)OC4CC(OC4COP(=O)(O)OC5CC(OC5COP(=O)(O)OC6CC(OC6COP(=O)(O)OC7CC(OC7COP(=O)(O)OC8CC(OC8COP(=O)(O)OC9CC(OC9COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(NCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C)O)N1C=NC2=C1N=C(NC2=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C1N=CN=C2N)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1C=NC2=C1N=CN=C2N)N1C=NC2=C1N=CN=C2N)N1C=NC2=C1N=C(NC2=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C1N=CN=C2N)N1C=NC2=C1N=C(NC2=O)N)N1C=CC(=NC1=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=CN=C2N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=CN=C2N)O

> <PUBCHEM_CACTVS_TPSA>
2700

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
6598.401

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
441

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
68

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
938

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
371  101  3
380  107  3
407  127  3
253  140  3
140  254  8
140  255  8
141  255  8
141  256  8
142  254  8
142  259  8
143  258  8
143  259  8
263  145  3
145  264  8
145  265  8
146  265  8
146  267  8
272  148  3
148  273  8
148  274  8
149  274  8
149  275  8
150  273  8
150  278  8
151  277  8
151  278  8
282  153  3
153  283  8
153  284  8
154  284  8
154  286  8
292  155  3
155  293  8
155  294  8
156  294  8
156  296  8
301  158  3
158  302  8
158  303  8
159  303  8
159  304  8
160  302  8
160  307  8
161  306  8
161  307  8
311  163  3
163  312  8
163  313  8
164  313  8
164  314  8
165  312  8
165  317  8
166  316  8
166  317  8
321  168  3
168  322  8
168  323  8
169  323  8
169  324  8
170  322  8
170  327  8
171  326  8
171  327  8
331  173  3
173  332  8
173  333  8
174  333  8
174  336  8
340  176  3
176  376  8
176  381  8
347  177  3
177  387  8
177  392  8
353  178  3
178  390  8
178  394  8
354  179  3
179  391  8
179  395  8
356  180  3
180  393  8
180  396  8
372  181  3
181  401  8
181  402  8
370  182  3
182  405  8
182  406  8
374  183  3
183  408  8
183  409  8
377  184  3
184  412  8
184  414  8
185  381  8
185  389  8
385  186  3
186  421  8
186  423  8
187  376  8
187  419  8
188  392  8
188  397  8
189  394  8
189  398  8
190  395  8
190  399  8
191  396  8
191  400  8
192  387  8
192  422  8
193  390  8
193  425  8
194  393  8
194  428  8
195  391  8
195  430  8
196  402  8
196  427  8
197  413  8
197  422  8
198  403  8
198  419  8
199  416  8
199  425  8
411  200  3
200  436  8
200  438  8
201  420  8
201  428  8
202  406  8
202  431  8
203  409  8
203  432  8
205  414  8
205  435  8
206  418  8
206  430  8
207  423  8
207  437  8
240  21  3
214  438  8
214  439  8
217  436  8
217  441  8
218  440  8
218  441  8
220  232  3
221  227  3
222  230  3
223  228  3
224  229  3
226  236  3
231  241  3
250  249  3
254  256  8
256  258  8
260  257  3
264  266  8
266  267  8
269  268  3
251  27  3
273  275  8
275  277  8
279  276  3
283  285  8
285  286  8
289  287  3
293  295  8
295  296  8
298  297  3
302  304  8
304  306  8
308  305  3
312  314  8
314  316  8
318  315  3
322  324  8
324  326  8
328  325  3
261  33  3
332  334  8
334  336  8
337  335  3
342  360  3
345  358  3
348  367  3
352  369  3
359  378  3
363  383  3
364  382  3
373  386  3
376  389  8
379  388  3
387  397  8
389  403  8
270  39  3
390  398  8
391  399  8
393  400  8
397  413  8
398  416  8
399  418  8
400  420  8
401  417  8
404  415  3
405  424  8
408  426  8
412  429  8
417  427  8
421  434  8
424  431  8
426  432  8
429  435  8
434  437  8
436  439  8
439  440  8
280  44  3
290  51  3
299  57  3
309  62  3
319  67  3
329  73  3
338  79  3
341  84  3
346  85  3
343  86  3
350  90  3
361  95  3
357  96  3
362  98  3

$$$$
16130144
  -OEChem-03091715332D

738790  0     1  0  0  0  0  0999 V2000
   15.6445  -14.6268    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
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371646  1  0  0  0  0
371647  1  0  0  0  0
372648  1  0  0  0  0
373649  1  0  0  0  0
373650  1  0  0  0  0
374376  1  0  0  0  0
374651  1  0  0  0  0
374652  1  0  0  0  0
375654  1  0  0  0  0
375655  1  0  0  0  0
376653  1  0  0  0  0
377378  1  0  0  0  0
377381  1  0  0  0  0
377656  1  0  0  0  0
378388  1  0  0  0  0
378657  1  0  0  0  0
379658  1  0  0  0  0
379659  1  0  0  0  0
380660  1  0  0  0  0
380661  1  0  0  0  0
381383  1  0  0  0  0
381662  1  0  0  0  0
381663  1  0  0  0  0
382664  1  0  0  0  0
382665  1  0  0  0  0
383666  1  0  0  0  0
384667  1  0  0  0  0
384668  1  0  0  0  0
385669  1  0  0  0  0
385670  1  0  0  0  0
386401  2  0  0  0  0
386673  1  0  0  0  0
388671  1  0  0  0  0
388672  1  0  0  0  0
389396  2  0  0  0  0
390398  1  0  0  0  0
391674  1  0  0  0  0
392675  1  0  0  0  0
393406  2  0  0  0  0
394676  1  0  0  0  0
395411  2  0  0  0  0
395677  1  0  0  0  0
396422  1  0  0  0  0
398423  2  0  0  0  0
399415  2  0  0  0  0
399679  1  0  0  0  0
400416  2  0  0  0  0
400680  1  0  0  0  0
401413  1  0  0  0  0
401682  1  0  0  0  0
404418  2  0  0  0  0
404681  1  0  0  0  0
406427  1  0  0  0  0
407421  2  0  0  0  0
408414  1  0  0  0  0
408420  1  0  0  0  0
408683  1  0  0  0  0
409430  2  0  0  0  0
409684  1  0  0  0  0
410685  1  0  0  0  0
411424  1  0  0  0  0
411431  1  0  0  0  0
414417  1  0  0  0  0
414687  1  0  0  0  0
415425  1  0  0  0  0
415434  1  0  0  0  0
416426  1  0  0  0  0
416435  1  0  0  0  0
417419  1  0  0  0  0
417690  1  0  0  0  0
417691  1  0  0  0  0
418428  1  0  0  0  0
418436  1  0  0  0  0
419693  1  0  0  0  0
420694  1  0  0  0  0
420695  1  0  0  0  0
421438  1  0  0  0  0
430437  1  0  0  0  0
430704  1  0  0  0  0
431706  1  0  0  0  0
431707  1  0  0  0  0
431708  1  0  0  0  0
433709  1  0  0  0  0
434710  1  0  0  0  0
434711  1  0  0  0  0
434712  1  0  0  0  0
435713  1  0  0  0  0
435714  1  0  0  0  0
435715  1  0  0  0  0
436717  1  0  0  0  0
436718  1  0  0  0  0
436719  1  0  0  0  0
440442  2  0  0  0  0
440729  1  0  0  0  0
442443  1  0  0  0  0
442736  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16130144

> <PUBCHEM_COMPOUND_CANONICALIZED>
0

> <PUBCHEM_CACTVS_COMPLEXITY>
20500

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
149

> <PUBCHEM_CACTVS_HBOND_DONOR>
49

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
128

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB//gOAAAAAAAAAAAAAAAAAAeLFixY8eIECAAAAAHiB/gAAHgAQiCAADxzhlwYH+L/MFxCoQyf3fICAgC03EqAJWKG4VFiDWApAyWAfRIgP1yLLAOOw8PIPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C224H295N73O126P20/c1-92(2)13-12-14-93(3)103-17-18-104-102-16-15-100-33-101(19-26-223(100,10)105(102)20-27-224(103,104)11)384-171(299)54-252-424(324,325)364-62-127-111(39-156(390-127)283-55-94(4)192(300)272-217(283)318)409-430(336,337)377-75-140-120(48-165(399-140)292-86-246-175-186(292)259-206(233)266-199(175)307)418-436(348,349)367-64-129-107(35-152(387-129)279-29-22-147(226)254-213(279)314)405-426(328,329)366-63-128-108(36-153(386-128)280-30-23-148(227)255-214(280)315)406-427(330,331)371-68-133-114(42-159(392-133)286-58-97(7)195(303)275-220(286)321)412-434(344,345)381-78-143-124(52-169(402-143)296-90-250-179-190(296)263-210(237)270-203(179)311)423-443(362,363)383-80-145-125(53-170(404-145)297-91-251-180-191(297)264-211(238)271-204(180)312)422-442(360,361)376-73-138-118(46-163(397-138)290-84-244-173-182(231)240-82-242-184(173)290)417-440(356,357)382-79-144-122(50-167(403-144)294-88-248-177-188(294)261-208(235)268-201(177)309)420-438(352,353)369-66-131-110(38-155(389-131)282-32-25-150(229)257-216(282)317)408-429(334,335)372-69-134-113(41-158(393-134)285-57-96(6)194(302)274-219(285)320)411-433(342,343)379-76-141-121(49-166(400-141)293-87-247-176-187(293)260-207(234)267-200(176)308)419-437(350,351)368-65-130-109(37-154(388-130)281-31-24-149(228)256-215(281)316)407-428(332,333)370-67-132-112(40-157(391-132)284-56-95(5)193(301)273-218(284)319)410-431(338,339)373-70-135-115(43-160(394-135)287-59-98(8)196(304)276-221(287)322)413-435(346,347)380-77-142-123(51-168(401-142)295-89-249-178-189(295)262-209(236)269-202(178)310)421-441(358,359)375-72-137-117(45-162(396-137)289-83-243-172-181(230)239-81-241-183(172)289)416-439(354,355)374-71-136-116(44-161(395-136)288-60-99(9)197(305)277-222(288)323)414-432(340,341)378-74-139-119(47-164(398-139)291-85-245-174-185(291)258-205(232)265-198(174)306)415-425(326,327)365-61-126-106(298)34-151(385-126)278-28-21-146(225)253-212(278)313/h15,21-25,28-32,55-60,81-93,101-145,151-170,298H,12-14,16-20,26-27,33-54,61-80H2,1-11H3,(H,326,327)(H,328,329)(H,330,331)(H,332,333)(H,334,335)(H,336,337)(H,338,339)(H,340,341)(H,342,343)(H,344,345)(H,346,347)(H,348,349)(H,350,351)(H,352,353)(H,354,355)(H,356,357)(H,358,359)(H,360,361)(H,362,363)(H2,225,253,313)(H2,226,254,314)(H2,227,255,315)(H2,228,256,316)(H2,229,257,317)(H2,230,239,241)(H2,231,240,242)(H2,252,324,325)(H,272,300,318)(H,273,301,319)(H,274,302,320)(H,275,303,321)(H,276,304,322)(H,277,305,323)(H3,232,258,265,306)(H3,233,259,266,307)(H3,234,260,267,308)(H3,235,261,268,309)(H3,236,262,269,310)(H3,237,263,270,311)(H3,238,264,271,312)

> <PUBCHEM_IUPAC_INCHIKEY>
XSTAJQDYPJXJFC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-33

> <PUBCHEM_EXACT_MASS>
6644.374

> <PUBCHEM_MOLECULAR_FORMULA>
C224H295N73O126P20

> <PUBCHEM_MOLECULAR_WEIGHT>
6645.684

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(NCC(=O)OC3CCC4(C5CCC6(C(C5CC=C4C3)CCC6C(C)CCCC(C)C)C)C)O)OP(=O)(O)OCC7C(CC(O7)N8C=NC9=C8N=C(NC9=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=CN=C2N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=CN=C2N)OP(=O)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(NCC(=O)OC3CCC4(C5CCC6(C(C5CC=C4C3)CCC6C(C)CCCC(C)C)C)C)O)OP(=O)(O)OCC7C(CC(O7)N8C=NC9=C8N=C(NC9=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=CN=C2N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=CN=C2N)OP(=O)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)O

> <PUBCHEM_CACTVS_TPSA>
2680

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
6642.367

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
443

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
68

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
998

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
357  100  3
367  102  3
377  108  3
414  136  3
253  148  3
148  254  8
148  255  8
149  255  8
149  257  8
263  150  3
150  264  8
150  265  8
151  265  8
151  266  8
152  264  8
152  269  8
153  268  8
153  269  8
273  155  3
155  274  8
155  275  8
156  275  8
156  277  8
282  158  3
158  283  8
158  284  8
159  284  8
159  286  8
291  161  3
161  292  8
161  293  8
162  293  8
162  295  8
301  163  3
163  302  8
163  303  8
164  303  8
164  304  8
165  302  8
165  307  8
166  306  8
166  307  8
311  168  3
168  312  8
168  313  8
169  313  8
169  314  8
170  312  8
170  317  8
171  316  8
171  317  8
321  173  3
173  322  8
173  323  8
174  323  8
174  324  8
175  322  8
175  327  8
176  326  8
176  327  8
331  178  3
178  332  8
178  333  8
179  333  8
179  334  8
180  332  8
180  338  8
181  336  8
181  338  8
341  183  3
183  386  8
183  387  8
347  184  3
184  389  8
184  391  8
349  185  3
185  390  8
185  392  8
359  186  3
186  393  8
186  394  8
362  187  3
187  395  8
187  397  8
366  188  3
188  399  8
188  402  8
369  189  3
189  400  8
189  403  8
372  190  3
190  404  8
190  405  8
376  191  3
191  409  8
191  412  8
383  192  3
192  407  8
192  410  8
193  391  8
193  396  8
194  387  8
194  413  8
195  392  8
195  398  8
196  394  8
196  406  8
197  389  8
197  429  8
198  397  8
198  424  8
199  390  8
199  433  8
200  402  8
200  425  8
201  403  8
201  426  8
202  393  8
202  432  8
203  405  8
203  428  8
204  410  8
204  421  8
205  422  8
205  429  8
206  407  8
206  439  8
207  412  8
207  437  8
208  427  8
208  432  8
419  209  3
209  440  8
209  441  8
240  21  3
210  423  8
210  433  8
213  438  8
213  439  8
218  441  8
218  443  8
220  232  3
221  227  3
222  230  3
223  228  3
224  229  3
226  236  3
231  241  3
250  249  3
254  256  8
256  257  8
260  258  3
264  266  8
266  268  8
270  267  3
251  27  3
274  276  8
276  277  8
279  278  3
283  285  8
285  286  8
288  287  3
292  294  8
294  295  8
298  296  3
302  304  8
304  306  8
308  305  3
312  314  8
314  316  8
318  315  3
322  324  8
324  326  8
328  325  3
332  334  8
334  336  8
337  335  3
261  34  3
343  371  3
345  373  3
352  379  3
353  380  3
355  375  3
360  382  3
364  384  3
370  385  3
378  388  3
386  401  8
389  396  8
390  398  8
393  406  8
395  411  8
396  422  8
398  423  8
399  415  8
271  40  3
400  416  8
401  413  8
404  418  8
406  427  8
407  421  8
408  420  3
409  430  8
411  424  8
415  425  8
416  426  8
418  428  8
421  438  8
430  437  8
440  442  8
442  443  8
280  46  3
289  52  3
299  59  3
309  65  3
319  71  3
329  76  3
339  82  3
342  88  3
344  90  3
350  92  3
351  95  3
354  96  3
361  98  3

$$$$
14274978
  -OEChem-03091715332D

127130  0     1  0  0  0  0  0999 V2000
    8.9050   -4.0167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0448   -2.5133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2981   -0.9643    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2981   -1.9643    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4321   -2.4643    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5661   -1.9643    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.2443   -0.6596    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4321   -0.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6561   -2.4712    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2443   -2.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5661   -0.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8279   -1.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4481   -3.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5550    0.2909    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2981    0.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6480   -3.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7292   -1.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5501   -4.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6638   -1.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7126   -4.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7813   -2.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5335    0.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7730   -3.5200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8871    1.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8442    1.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8227    1.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1333    2.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0409   -3.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1118    2.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4655    3.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1730   -4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3089   -3.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4410   -4.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5769   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5807   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7166   -1.9966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7205   -0.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5884   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4602    0.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3243    0.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1923    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1961    1.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3320    2.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3359    3.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4718    3.9966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6038    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7398    4.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718    3.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    2.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3881   -2.8096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1715   -2.8836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3022   -1.5393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0840   -0.5277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8306    0.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0336    0.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9933   -2.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7817   -2.5783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3540   -0.3817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9555   -1.0720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2888   -1.8791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2888   -1.0496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6662   -4.0862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0573   -3.3903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9483    0.1631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9181    0.0357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2981    0.6557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6781    0.0357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1374   -1.4404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3393   -1.4250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5525   -4.6536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2837   -1.4760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6685   -0.8512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0438   -1.4664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3153   -4.5385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1136   -4.5354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5768   -1.8498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1697   -2.5364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5541   -0.1225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    0.4098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7718   -4.1400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3486    1.4493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4731    1.4967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4257    0.6212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8236    2.0673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2303    1.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8432    1.0342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4365    1.5665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5267    2.4766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9270    3.7628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0514    3.8102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0040    2.9346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2397    2.2040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7185    2.9385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9840    3.4173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7726   -4.4834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5697   -4.4865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7092   -3.0332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9122   -3.0302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4386   -4.6233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0387   -3.8079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1909   -2.6100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950   -1.9182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1785   -2.3046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1847   -0.6846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7982   -1.0834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1994   -0.3947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0565    0.8121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4626    1.6166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9240    0.0199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7210    0.0168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7280    0.6779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7342    2.2979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7219    2.6033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1177    1.9115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8740    3.8012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4742    4.6166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2035    3.0266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0005    3.0235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7421    4.6233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3361    3.8187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0778    1.9232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4789    2.6120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921    2.5481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    1.7021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    1.4719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 23  1  1  1  0  0  0
  1 28  1  0  0  0  0
  2 28  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 52  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 53  1  1  0  0  0
  6  9  1  0  0  0  0
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  6 54  1  6  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 55  1  6  0  0  0
  8 11  1  0  0  0  0
  8 56  1  0  0  0  0
  8 57  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  1  0  0  0
 10 12  1  0  0  0  0
 10 58  1  0  0  0  0
 10 59  1  0  0  0  0
 11 60  1  0  0  0  0
 11 61  1  0  0  0  0
 12 62  1  0  0  0  0
 12 63  1  0  0  0  0
 13 18  1  0  0  0  0
 13 64  1  0  0  0  0
 13 65  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  6  0  0  0
 14 66  1  0  0  0  0
 15 67  1  0  0  0  0
 15 68  1  0  0  0  0
 15 69  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 70  1  0  0  0  0
 17 71  1  0  0  0  0
 18 72  1  0  0  0  0
 19 73  1  0  0  0  0
 19 74  1  0  0  0  0
 19 75  1  0  0  0  0
 20 23  1  0  0  0  0
 20 76  1  0  0  0  0
 20 77  1  0  0  0  0
 21 23  1  0  0  0  0
 21 78  1  0  0  0  0
 21 79  1  0  0  0  0
 22 25  1  0  0  0  0
 22 80  1  0  0  0  0
 22 81  1  0  0  0  0
 23 82  1  0  0  0  0
 24 83  1  0  0  0  0
 24 84  1  0  0  0  0
 24 85  1  0  0  0  0
 25 26  1  0  0  0  0
 25 86  1  0  0  0  0
 25 87  1  0  0  0  0
 26 27  1  0  0  0  0
 26 88  1  0  0  0  0
 26 89  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 90  1  0  0  0  0
 28 31  1  0  0  0  0
 29 94  1  0  0  0  0
 29 95  1  0  0  0  0
 29 96  1  0  0  0  0
 30 91  1  0  0  0  0
 30 92  1  0  0  0  0
 30 93  1  0  0  0  0
 31 32  1  0  0  0  0
 31 97  1  0  0  0  0
 31 98  1  0  0  0  0
 32 33  1  0  0  0  0
 32 99  1  0  0  0  0
 32100  1  0  0  0  0
 33 34  2  0  0  0  0
 33101  1  0  0  0  0
 34 35  1  0  0  0  0
 34102  1  0  0  0  0
 35 36  1  0  0  0  0
 35103  1  0  0  0  0
 35104  1  0  0  0  0
 36 37  2  0  0  0  0
 36105  1  0  0  0  0
 37 38  1  0  0  0  0
 37106  1  0  0  0  0
 38 39  1  0  0  0  0
 38107  1  0  0  0  0
 38108  1  0  0  0  0
 39 40  2  0  0  0  0
 39109  1  0  0  0  0
 40 41  1  0  0  0  0
 40110  1  0  0  0  0
 41 42  1  0  0  0  0
 41111  1  0  0  0  0
 41112  1  0  0  0  0
 42 43  2  0  0  0  0
 42113  1  0  0  0  0
 43 44  1  0  0  0  0
 43114  1  0  0  0  0
 44 45  1  0  0  0  0
 44115  1  0  0  0  0
 44116  1  0  0  0  0
 45 46  2  0  0  0  0
 45117  1  0  0  0  0
 46 47  1  0  0  0  0
 46118  1  0  0  0  0
 47 48  1  0  0  0  0
 47119  1  0  0  0  0
 47120  1  0  0  0  0
 48 49  2  0  0  0  0
 48121  1  0  0  0  0
 49 50  1  0  0  0  0
 49122  1  0  0  0  0
 50 51  1  0  0  0  0
 50123  1  0  0  0  0
 50124  1  0  0  0  0
 51125  1  0  0  0  0
 51126  1  0  0  0  0
 51127  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14274978

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1260

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
21

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiDSCAAAAAAgAAAICAEAAAgAABIAAQACAAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

> <PUBCHEM_IUPAC_CAS_NAME>
(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C49H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-47(50)51-42-34-36-48(5)41(38-42)30-31-43-45-33-32-44(40(4)28-26-27-39(2)3)49(45,6)37-35-46(43)48/h8-9,11-12,14-15,17-18,20-21,23-24,30,39-40,42-46H,7,10,13,16,19,22,25-29,31-38H2,1-6H3/b9-8-,12-11-,15-14-,18-17-,21-20-,24-23-/t40-,42+,43+,44-,45+,46+,48+,49-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VOEVEGPMRIYYKC-HNJOWPRISA-N

> <PUBCHEM_XLOGP3_AA>
15.5

> <PUBCHEM_EXACT_MASS>
696.585

> <PUBCHEM_MOLECULAR_FORMULA>
C49H76O2

> <PUBCHEM_MOLECULAR_WEIGHT>
697.145

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
696.585

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
51

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
6

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  5
14  24  6
3  15  5
4  52  6
5  53  5
6  54  6
7  55  6
9  19  5

$$$$
12021232
  -OEChem-03091715332D

 95 98  0     1  0  0  0  0  0999 V2000
    8.0602   -3.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000   -1.6894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3282   -3.1860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -3.1727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4533   -0.1404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4533   -1.1404    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5873   -1.6404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7212   -1.1404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3995    0.1644    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5873    0.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8112   -1.6472    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3995   -1.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7212   -0.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9831   -0.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6033   -2.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7102    1.1149    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4533    0.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8032   -2.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8844   -1.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7053   -3.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8189   -0.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8678   -3.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9365   -1.6111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6887    1.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.6960    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0423    1.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9993    2.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9778    2.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2885    3.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1961   -2.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2670    3.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6207    4.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -3.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602   -4.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5432   -1.9856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3266   -2.0597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4574   -0.7154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2392    0.2962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9858    0.8346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1887    0.8346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1485   -2.0120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9369   -1.7543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5092    0.4422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4945   -0.6011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1990   -0.6425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4705   -3.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2687   -3.7114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7320   -1.0258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3249   -1.7125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7092    0.7014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3025    1.2337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9270   -3.3160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5038    2.2732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6283    2.3206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5809    1.4451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9788    2.8913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3855    2.3590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9984    1.8582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5917    2.3905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6818    3.3005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3949    3.0279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8737    3.7624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1392    4.2412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0821    4.5867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2066    4.6341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1592    3.7586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3258   -3.8060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8644   -2.2093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0674   -2.2062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1958   -3.6528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9928   -3.6558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1324   -2.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3353   -2.1995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2402   -4.1703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -2.1336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.3573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -4.7927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -3.2051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4802   -4.1750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 25  1  1  1  0  0  0
  1 30  1  0  0  0  0
  2 30  2  0  0  0  0
  3 30  1  0  0  0  0
  3 33  1  0  0  0  0
  3 83  1  0  0  0  0
  4 35  1  0  0  0  0
  4 36  1  0  0  0  0
  4 37  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  1  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 38  1  6  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 39  1  1  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 40  1  6  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 41  1  6  0  0  0
 10 13  1  0  0  0  0
 10 42  1  0  0  0  0
 10 43  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 21  1  1  0  0  0
 12 14  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 14 48  1  0  0  0  0
 14 49  1  0  0  0  0
 15 20  1  0  0  0  0
 15 50  1  0  0  0  0
 15 51  1  0  0  0  0
 16 24  1  0  0  0  0
 16 26  1  6  0  0  0
 16 52  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 17 55  1  0  0  0  0
 18 20  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 22 25  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 23 25  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 24 27  1  0  0  0  0
 24 66  1  0  0  0  0
 24 67  1  0  0  0  0
 25 68  1  0  0  0  0
 26 69  1  0  0  0  0
 26 70  1  0  0  0  0
 26 71  1  0  0  0  0
 27 28  1  0  0  0  0
 27 72  1  0  0  0  0
 27 73  1  0  0  0  0
 28 29  1  0  0  0  0
 28 74  1  0  0  0  0
 28 75  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 76  1  0  0  0  0
 31 77  1  0  0  0  0
 31 78  1  0  0  0  0
 31 79  1  0  0  0  0
 32 80  1  0  0  0  0
 32 81  1  0  0  0  0
 32 82  1  0  0  0  0
 33 34  1  0  0  0  0
 33 84  1  0  0  0  0
 33 85  1  0  0  0  0
 34 35  1  0  0  0  0
 34 86  1  0  0  0  0
 34 87  1  0  0  0  0
 35 88  1  0  0  0  0
 35 89  1  0  0  0  0
 36 91  1  0  0  0  0
 36 92  1  0  0  0  0
 36 94  1  0  0  0  0
 37 90  1  0  0  0  0
 37 93  1  0  0  0  0
 37 95  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12021232

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
806

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAHgAQAAAADxThgAYCCAPABACIAiBCGAAAAAAgAAAACIAIAAkAAAIAQQAMAAAE1gAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-(dimethylamino)propyl]carbamate

> <PUBCHEM_IUPAC_CAS_NAME>
N-[3-(dimethylamino)propyl]carbamic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-(dimethylamino)propyl]carbamate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-(dimethylamino)propyl]carbamate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[3-(dimethylamino)propyl]carbamic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C33H58N2O2/c1-23(2)10-8-11-24(3)28-14-15-29-27-13-12-25-22-26(37-31(36)34-20-9-21-35(6)7)16-18-32(25,4)30(27)17-19-33(28,29)5/h12,23-24,26-30H,8-11,13-22H2,1-7H3,(H,34,36)/t24-,26+,27+,28-,29+,30+,32+,33-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KXWSSROBKRIZBR-FLFWOSPYSA-N

> <PUBCHEM_XLOGP3_AA>
9.3

> <PUBCHEM_EXACT_MASS>
514.45

> <PUBCHEM_MOLECULAR_FORMULA>
C33H58N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
514.839

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)NCCCN(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)NCCCN(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
41.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
514.45

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
25  1  5
11  21  5
16  26  6
5  17  5
6  38  6
7  39  5
8  40  6
9  41  6

$$$$
261556
  -OEChem-03091715332D

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    5.4679   -2.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9892   -1.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6675   -0.3027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.0792   -2.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6675   -1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2511   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8713   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9781    0.6478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7213    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0712   -3.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1524   -1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9732   -3.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0869   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1358   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2045   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9566    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1961   -3.1631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3103    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2673    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2458    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5565    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5350    3.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8886    3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -3.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8112   -2.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5946   -2.5267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7253   -1.1824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5072   -0.1708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4567    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7213    1.0126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5606   -1.0835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7624   -1.0682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8488    0.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2467    2.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6535    1.8919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2664    1.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8596    1.9234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9705    2.4998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3501    4.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4746    4.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4272    3.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6628    2.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1417    3.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4071    3.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1324   -2.6763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3353   -2.6733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4637   -4.1198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2608   -4.1229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -2.6073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.8310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -3.6788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 24  1  1  1  0  0  0
  1 29  1  0  0  0  0
  2 29  1  0  0  0  0
  2 32  1  0  0  0  0
  3 29  2  0  0  0  0
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  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  1  0  0  0
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  5 11  1  0  0  0  0
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  6  7  1  0  0  0  0
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  7 12  1  0  0  0  0
  7 37  1  6  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
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  9 40  1  0  0  0  0
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 16 52  1  0  0  0  0
 17 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 55  1  0  0  0  0
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 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 24  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 22 24  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 23 26  1  0  0  0  0
 23 63  1  0  0  0  0
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 28 31  1  0  0  0  0
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 31 75  1  0  0  0  0
 31 76  1  0  0  0  0
 32 33  1  0  0  0  0
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 32 81  1  0  0  0  0
 33 34  1  0  0  0  0
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 33 83  1  0  0  0  0
 34 84  1  0  0  0  0
 34 85  1  0  0  0  0
 34 86  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
261556

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
741

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiBCCAAAAAAgAAAACAAAAAgQAAIAAQAgAAAEwAAMAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] propyl carbonate

> <PUBCHEM_IUPAC_CAS_NAME>
carbonic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] propyl ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] propyl carbonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] propyl carbonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
carbonic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] propyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C31H52O3/c1-7-19-33-29(32)34-24-15-17-30(5)23(20-24)11-12-25-27-14-13-26(22(4)10-8-9-21(2)3)31(27,6)18-16-28(25)30/h11,21-22,24-28H,7-10,12-20H2,1-6H3/t22-,24+,25+,26-,27+,28+,30+,31-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HDCRAXGDAFODLS-GTPODGLVSA-N

> <PUBCHEM_XLOGP3_AA>
10.4

> <PUBCHEM_EXACT_MASS>
472.392

> <PUBCHEM_MOLECULAR_FORMULA>
C31H52O3

> <PUBCHEM_MOLECULAR_WEIGHT>
472.754

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCOC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCOC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
35.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
472.392

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
24  1  5
10  20  5
15  25  6
4  16  5
5  35  6
6  36  5
7  37  6
8  38  6

$$$$
107724
  -OEChem-03091715332D

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    8.8750   -1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1642    0.8540    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4120   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5179    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7425    3.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4 10  1  0  0  0  0
  4 30  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 31  1  1  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 32  1  6  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 33  1  6  0  0  0
  8 11  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  1  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 18  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 21  1  0  0  0  0
 14 24  1  6  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 22  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 23  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 25  1  0  0  0  0
 21 56  1  0  0  0  0
 22 23  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 23 59  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 26  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 26 27  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
107724

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
624

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,8S,9S,10R,13S,14S,17R)-17-[(1S)-2-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S)-6-methyl-3-oxidanyl-heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,8S,9S,10R,13S,14S,17R)-17-[(1S)-2-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O2/c1-17(2)6-11-25(29)18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-25,28-29H,6,8-16H2,1-5H3/t18-,20-,21-,22+,23-,24-,25?,26-,27+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RZPAXNJLEKLXNO-UKNNTIGFSA-N

> <PUBCHEM_XLOGP3_AA>
7

> <PUBCHEM_EXACT_MASS>
402.35

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O2

> <PUBCHEM_MOLECULAR_WEIGHT>
402.663

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCC(C(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(CCC(C)C)O

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
402.35

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
21  1  3
14  24  6
23  2  5
3  15  5
4  30  6
5  31  5
6  32  6
7  33  6
9  19  5

$$$$
101660918
  -OEChem-03091715332D

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   17.4734    4.3040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   18.3872    3.3142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8660    4.0487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1315    4.5275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3181   -3.5198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9984   -1.0885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5985   -0.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1398   -4.2405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2803   -2.5748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7004   -5.0789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2610   -4.2405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1 42  1  0  0  0  0
 28  2  1  1  0  0  0
  2 33  1  0  0  0  0
  3 33  2  0  0  0  0
  7 33  1  0  0  0  0
  7 36  1  0  0  0  0
  7 91  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 20  1  1  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 46  1  6  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 10 47  1  1  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 48  1  6  0  0  0
 12 17  1  0  0  0  0
 12 19  1  0  0  0  0
 12 49  1  6  0  0  0
 13 16  1  0  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  1  0  0  0
 15 17  1  0  0  0  0
 15 52  1  0  0  0  0
 15 53  1  0  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
 18 23  1  0  0  0  0
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
 19 27  1  0  0  0  0
 19 29  1  6  0  0  0
 19 60  1  0  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 20 63  1  0  0  0  0
 21 23  2  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 64  1  0  0  0  0
 22 65  1  0  0  0  0
 23 66  1  0  0  0  0
 24 67  1  0  0  0  0
 24 68  1  0  0  0  0
 24 69  1  0  0  0  0
 25 28  1  0  0  0  0
 25 70  1  0  0  0  0
 25 71  1  0  0  0  0
 26 28  1  0  0  0  0
 26 72  1  0  0  0  0
 26 73  1  0  0  0  0
 27 30  1  0  0  0  0
 27 74  1  0  0  0  0
 27 75  1  0  0  0  0
 28 76  1  0  0  0  0
 29 77  1  0  0  0  0
 29 78  1  0  0  0  0
 29 79  1  0  0  0  0
 30 31  1  0  0  0  0
 30 80  1  0  0  0  0
 30 81  1  0  0  0  0
 31 32  1  0  0  0  0
 31 82  1  0  0  0  0
 31 83  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 32 84  1  0  0  0  0
 34 88  1  0  0  0  0
 34 89  1  0  0  0  0
 34 90  1  0  0  0  0
 35 85  1  0  0  0  0
 35 86  1  0  0  0  0
 35 87  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 37 39  1  0  0  0  0
 37 41  2  0  0  0  0
 38 40  1  0  0  0  0
 38 92  1  0  0  0  0
 39 42  1  0  0  0  0
 39 43  2  0  0  0  0
 40 42  2  0  0  0  0
 40 93  1  0  0  0  0
 41 44  1  0  0  0  0
 41 94  1  0  0  0  0
 43 45  1  0  0  0  0
 43 95  1  0  0  0  0
 44 45  2  0  0  0  0
 44 96  1  0  0  0  0
 45 97  1  0  0  0  0
M  CHG  1   4  -1
M  END
> <PUBCHEM_COMPOUND_CID>
101660918

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1200

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+OABAAAAAAAAAAAAAAAAAAYAAAAAwYMGCAAAAAGDBUAAAHgQQAAAADxyh2AIyycLABAKIAiRCWHDCAEAhAgAIiBgAZIkIICLAkZGMIAhk1ABIyAeQwPAPgAQAwAAWAADACAWAACwAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]naphthalene-1-sulfonate

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-oxomethyl]amino]-1-naphthalenesulfonate

> <PUBCHEM_IUPAC_NAME>
4-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]naphthalene-1-sulfonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]naphthalene-1-sulfonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]naphthalene-1-sulfonate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C38H53NO5S/c1-24(2)9-8-10-25(3)31-15-16-32-30-14-13-26-23-27(19-21-37(26,4)33(30)20-22-38(31,32)5)44-36(40)39-34-17-18-35(45(41,42)43)29-12-7-6-11-28(29)34/h6-7,11-13,17-18,24-25,27,30-33H,8-10,14-16,19-23H2,1-5H3,(H,39,40)(H,41,42,43)/p-1/t25-,27+,30+,31-,32+,33+,37+,38-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UIOHDFYRFJCNAX-HLSOQMOHSA-M

> <PUBCHEM_XLOGP3_AA>
10.4

> <PUBCHEM_EXACT_MASS>
634.357

> <PUBCHEM_MOLECULAR_FORMULA>
C38H52NO5S-

> <PUBCHEM_MOLECULAR_WEIGHT>
634.896

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)NC5=CC=C(C6=CC=CC=C65)S(=O)(=O)[O-])C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)NC5=CC=C(C6=CC=CC=C65)S(=O)(=O)[O-])C)C

> <PUBCHEM_CACTVS_TPSA>
104

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
634.357

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
45

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  47  5
11  48  6
12  49  6
14  24  5
19  29  6
28  2  5
36  37  8
36  38  8
37  39  8
37  41  8
38  40  8
39  42  8
39  43  8
40  42  8
41  44  8
43  45  8
44  45  8
8  20  5
9  46  6

$$$$
101649886
  -OEChem-03091715332D

 89 92  0     1  0  0  0  0  0999 V2000
    5.2287   -3.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3684   -1.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6287   -3.7420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6218   -0.1997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6218   -1.1997    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7558   -1.6997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8897   -1.1997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5680    0.1050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7558    0.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9797   -1.7066    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5680   -1.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8897   -0.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1516   -0.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7718   -2.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8787    1.0555    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6218    0.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9717   -2.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529   -1.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8738   -3.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9874   -0.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0363   -3.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1050   -1.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8572    1.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0966   -2.7554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2108    1.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1678    2.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1463    2.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4570    3.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3646   -2.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4966   -3.2454    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4355    3.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7891    4.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9933   -4.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7117   -2.0449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4951   -2.1190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6258   -0.7747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4077    0.2369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1543    0.7752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3572    0.7752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3170   -2.0713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1054   -1.8137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6777    0.3829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2791   -0.3074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6125   -1.1144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6125   -0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9898   -3.3216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3810   -2.6257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0713    1.6449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2418    0.8003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6218    1.4203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0018    0.8003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4611   -0.6758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6630   -0.6604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8762   -3.8890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6074   -0.7114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9922   -0.0866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3674   -0.7018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6390   -3.7739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4372   -3.7708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9004   -1.0851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4933   -1.7718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8777    0.6421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4710    1.1744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5615   -2.4423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6723    2.2139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7967    2.2613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7493    1.3858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1473    2.8319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5540    2.2996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1669    1.7988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7601    2.3312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8503    3.2412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2506    4.5274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3751    4.5748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3277    3.6992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5634    2.9686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0422    3.7031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3076    4.1819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5834   -2.1676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8947   -1.7664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4552   -4.4212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3012   -4.6514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5314   -3.8054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0024   -1.7536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -2.3712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9976   -2.9936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 24  1  1  1  0  0  0
  1 29  1  0  0  0  0
  2 29  2  0  0  0  0
 30  3  1  6  0  0  0
  3 86  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  1  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 36  1  6  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 37  1  1  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 38  1  6  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 39  1  6  0  0  0
  9 12  1  0  0  0  0
  9 40  1  0  0  0  0
  9 41  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 20  1  1  0  0  0
 11 13  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 14 19  1  0  0  0  0
 14 48  1  0  0  0  0
 14 49  1  0  0  0  0
 15 23  1  0  0  0  0
 15 25  1  6  0  0  0
 15 50  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 16 53  1  0  0  0  0
 17 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 21 24  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 22 24  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 23 26  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 24 66  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 25 69  1  0  0  0  0
 26 27  1  0  0  0  0
 26 70  1  0  0  0  0
 26 71  1  0  0  0  0
 27 28  1  0  0  0  0
 27 72  1  0  0  0  0
 27 73  1  0  0  0  0
 28 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 74  1  0  0  0  0
 29 30  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  1  0  0  0  0
 31 78  1  0  0  0  0
 31 79  1  0  0  0  0
 31 80  1  0  0  0  0
 32 75  1  0  0  0  0
 32 76  1  0  0  0  0
 32 77  1  0  0  0  0
 33 35  1  0  0  0  0
 33 81  1  0  0  0  0
 33 82  1  0  0  0  0
 34 83  1  0  0  0  0
 34 84  1  0  0  0  0
 34 85  1  0  0  0  0
 35 87  1  0  0  0  0
 35 88  1  0  0  0  0
 35 89  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101649886

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
801

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAAD1SggAICCAAABgCIAiDSCAIAAAAgAAAACAFAAAgBABIAAQACQAAEwAALAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R)-2-hydroxy-2-methyl-butanoate

> <PUBCHEM_IUPAC_CAS_NAME>
(2R)-2-hydroxy-2-methylbutanoic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R)-2-hydroxy-2-methylbutanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R)-2-methyl-2-oxidanyl-butanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-2-hydroxy-2-methyl-butyric acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C32H54O3/c1-8-32(7,34)29(33)35-24-16-18-30(5)23(20-24)12-13-25-27-15-14-26(22(4)11-9-10-21(2)3)31(27,6)19-17-28(25)30/h12,21-22,24-28,34H,8-11,13-20H2,1-7H3/t22-,24+,25+,26-,27+,28+,30+,31-,32-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QKEYBYNEPOCSEV-OPZBYFBOSA-N

> <PUBCHEM_XLOGP3_AA>
9.6

> <PUBCHEM_EXACT_MASS>
486.407

> <PUBCHEM_MOLECULAR_FORMULA>
C32H54O3

> <PUBCHEM_MOLECULAR_WEIGHT>
486.781

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)(C(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@](C)(C(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C)O

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
486.407

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
24  1  5
10  20  5
15  25  6
30  3  6
4  16  5
5  36  6
6  37  5
7  38  6
8  39  6

$$$$
101084011
  -OEChem-03091715332D

 85 88  0     1  0  0  0  0  0999 V2000
    7.7280   -3.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9960   -3.6531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8678   -2.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1211   -0.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1211   -1.6074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2551   -2.1074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3890   -1.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0673   -0.3027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2551   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4790   -2.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0673   -1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3890   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6509   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2711   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3780    0.6478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1211    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4710   -3.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5522   -1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3731   -3.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4867   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5356   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6043   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3565    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5959   -3.1631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7101    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6671    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6456    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9563    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8639   -3.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9348    3.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2885    3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1319   -3.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2639   -3.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3998   -3.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -2.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2110   -2.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9944   -2.5267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1252   -1.1824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9070   -0.1708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6536    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8565    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8163   -2.4791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6047   -2.2214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1770   -0.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7784   -0.7151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1118   -1.5222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1118   -0.6927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4891   -3.7293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8803   -3.0334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7713    0.5200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7411    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1211    1.0126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5011    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9604   -1.0835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1623   -1.0682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3755   -4.2967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1067   -1.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4915   -0.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8668   -1.1095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1383   -4.1816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9365   -4.1785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3998   -1.4929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9926   -2.1795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3770    0.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9703    0.7667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5948   -3.7831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1716    1.8062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2961    1.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2487    0.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6466    2.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0533    1.8919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6662    1.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2595    1.9234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3496    2.8334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0627    2.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5415    3.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8069    3.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7499    4.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8744    4.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8270    3.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5322   -2.6763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7352   -2.6733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8636   -4.1198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6606   -4.1229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 24  1  1  1  0  0  0
  1 29  1  0  0  0  0
  2 29  1  0  0  0  0
  2 32  1  0  0  0  0
  3 29  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  1  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 36  1  6  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 37  1  1  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 38  1  6  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 39  1  6  0  0  0
  9 12  1  0  0  0  0
  9 40  1  0  0  0  0
  9 41  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 20  1  1  0  0  0
 11 13  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 14 19  1  0  0  0  0
 14 48  1  0  0  0  0
 14 49  1  0  0  0  0
 15 23  1  0  0  0  0
 15 25  1  6  0  0  0
 15 50  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 16 53  1  0  0  0  0
 17 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 21 24  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 22 24  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 23 26  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 24 66  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 25 69  1  0  0  0  0
 26 27  1  0  0  0  0
 26 70  1  0  0  0  0
 26 71  1  0  0  0  0
 27 28  1  0  0  0  0
 27 72  1  0  0  0  0
 27 73  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 74  1  0  0  0  0
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
 30 77  1  0  0  0  0
 31 78  1  0  0  0  0
 31 79  1  0  0  0  0
 31 80  1  0  0  0  0
 32 33  1  0  0  0  0
 32 81  1  0  0  0  0
 32 82  1  0  0  0  0
 33 34  1  0  0  0  0
 33 83  1  0  0  0  0
 33 84  1  0  0  0  0
 34 35  3  0  0  0  0
 35 85  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101084011

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
833

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABADIGiBCCAgAAAAgAAAACAAAAAgQAAIAAQAgAAAEwAAMAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
but-3-ynyl [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate

> <PUBCHEM_IUPAC_CAS_NAME>
carbonic acid but-3-ynyl [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
but-3-ynyl [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
but-3-ynyl [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
carbonic acid but-3-ynyl [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C32H50O3/c1-7-8-20-34-30(33)35-25-16-18-31(5)24(21-25)12-13-26-28-15-14-27(23(4)11-9-10-22(2)3)32(28,6)19-17-29(26)31/h1,12,22-23,25-29H,8-11,13-21H2,2-6H3/t23-,25+,26+,27-,28+,29+,31+,32-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CGYFECXFFYJYCM-PTHRTHQKSA-N

> <PUBCHEM_XLOGP3_AA>
10.1

> <PUBCHEM_EXACT_MASS>
482.376

> <PUBCHEM_MOLECULAR_FORMULA>
C32H50O3

> <PUBCHEM_MOLECULAR_WEIGHT>
482.749

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)OCCC#C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)OCCC#C)C)C

> <PUBCHEM_CACTVS_TPSA>
35.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
482.376

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
24  1  5
10  20  5
15  25  6
4  16  5
5  36  6
6  37  5
7  38  6
8  39  6

$$$$
101068455
  -OEChem-03091715332D

 87 90  0     1  0  0  0  0  0999 V2000
    7.7318   -3.1894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8716   -1.6860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2639   -4.1760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -3.1693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -2.6727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1249   -0.1370    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1249   -1.1370    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2589   -1.6370    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3929   -1.1370    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0712    0.1677    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2589    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4829   -1.6439    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0712   -1.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3929   -0.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6548   -0.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2750   -2.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3818    1.1182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1249    0.8630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749   -2.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5561   -1.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3769   -3.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4906   -0.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5394   -3.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6082   -1.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3603    1.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5998   -2.6927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7140    1.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6710    2.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6495    2.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9602    3.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8678   -2.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9387    3.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2923    4.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9998   -3.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.8782    4.6375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8308    3.7619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0665    3.0312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5453    3.7658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8108    4.2446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5995   -3.6561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3965   -3.6592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5361   -2.2059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7390   -2.2029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4061   -2.0527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 26  1  1  1  0  0  0
  1 31  1  0  0  0  0
  2 31  2  0  0  0  0
  3 36  2  0  0  0  0
  4  5  1  0  0  0  0
  4 87  1  0  0  0  0
  5 36  1  0  0  0  0
  5 86  1  0  0  0  0
  6  7  1  0  0  0  0
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  6 11  1  0  0  0  0
  6 18  1  1  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
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  9 14  1  0  0  0  0
  9 39  1  6  0  0  0
 10 15  1  0  0  0  0
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 10 40  1  6  0  0  0
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 14 45  1  0  0  0  0
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 16 21  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 25  1  0  0  0  0
 17 27  1  6  0  0  0
 17 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 23 26  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 26  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 25 28  1  0  0  0  0
 25 65  1  0  0  0  0
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 30 75  1  0  0  0  0
 31 34  1  0  0  0  0
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 32 80  1  0  0  0  0
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 33 76  1  0  0  0  0
 33 77  1  0  0  0  0
 33 78  1  0  0  0  0
 34 35  1  0  0  0  0
 34 82  1  0  0  0  0
 34 83  1  0  0  0  0
 35 36  1  0  0  0  0
 35 84  1  0  0  0  0
 35 85  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101068455

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
836

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAHgAUCAAADxShgAICCABQBACIAiHSGAAAAAAgAAAgCAEAAAgAABIAgQACAAAE0AAIAAOnwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(hydroxyamino)-4-oxo-butanoate

> <PUBCHEM_IUPAC_CAS_NAME>
4-(hydroxyamino)-4-oxobutanoic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(hydroxyamino)-4-oxobutanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(oxidanylamino)-4-oxidanylidene-butanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(hydroxyamino)-4-keto-butyric acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C31H51NO4/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(36-29(34)14-13-28(33)32-35)15-17-30(22,4)27(24)16-18-31(25,26)5/h9,20-21,23-27,35H,6-8,10-19H2,1-5H3,(H,32,33)/t21-,23+,24+,25-,26+,27+,30+,31-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SGEFEXYPLBRUQX-MIXBDBMTSA-N

> <PUBCHEM_XLOGP3_AA>
7.8

> <PUBCHEM_EXACT_MASS>
501.382

> <PUBCHEM_MOLECULAR_FORMULA>
C31H51NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
501.752

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CCC(=O)NO)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)CCC(=O)NO)C)C

> <PUBCHEM_CACTVS_TPSA>
75.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
501.382

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
8

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
26  1  5
10  40  6
12  22  5
17  27  6
6  18  5
7  37  6
8  38  5
9  39  6

$$$$
100989387
  -OEChem-03091715332D

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  1 31  1  0  0  0  0
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 43 99  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
100989387

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1000

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OAAAAAAAAAAAAAAAAAAAAYAAAAAwYMEAAAAAAGCBAAAAGgAACAAADxSgmAIyDoAABgCIAiDSCAACCAAgIAAIiAAGiMgNJyKGMRqCcCMlwBULuYeA4PwPoAABCAAAQADAAAYQACCAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenoic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(3,5-dimethoxy-4-oxidanyl-phenyl)prop-2-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-(4-hydroxy-3,5-dimethoxy-phenyl)acrylic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C38H56O5/c1-24(2)9-8-10-25(3)30-14-15-31-29-13-12-27-23-28(17-19-37(27,4)32(29)18-20-38(30,31)5)43-35(39)16-11-26-21-33(41-6)36(40)34(22-26)42-7/h11-12,16,21-22,24-25,28-32,40H,8-10,13-15,17-20,23H2,1-7H3/b16-11+/t25-,28+,29+,30-,31+,32+,37+,38-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RMVGHZDUWZMSSU-BZKOGMRWSA-N

> <PUBCHEM_XLOGP3_AA>
10.8

> <PUBCHEM_EXACT_MASS>
592.413

> <PUBCHEM_MOLECULAR_FORMULA>
C38H56O5

> <PUBCHEM_MOLECULAR_WEIGHT>
592.861

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C=CC5=CC(=C(C(=C5)OC)O)OC)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)/C=C/C5=CC(=C(C(=C5)OC)O)OC)C)C

> <PUBCHEM_CACTVS_TPSA>
65

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
592.413

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
43

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
26  1  5
10  47  6
12  22  5
17  27  6
36  37  8
36  38  8
37  40  8
38  39  8
39  41  8
40  41  8
6  18  5
7  44  6
8  45  5
9  46  6

$$$$
70019686
  -OEChem-03091715332D

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   14.8246    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1782    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1352    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1138    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4244    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3320   -3.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4029    3.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7566    3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -3.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -2.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2844   -2.4791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0728   -2.2214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2466   -0.7151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3317   -4.1198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6921   -3.1016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -3.9477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4918   -2.1455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742   -1.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518   -2.1407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 25  1  1  1  0  0  0
  1 30  1  0  0  0  0
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  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
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  9 40  1  6  0  0  0
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 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
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 19 55  1  0  0  0  0
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 33 83  1  0  0  0  0
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 35 88  1  0  0  0  0
 36 89  1  0  0  0  0
 36 90  1  0  0  0  0
 36 91  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70019686

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
790

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAHgAAAAAADxThgAYCCAMABACIAiBCCAAAAAAgAAAACAAIAAgSAAIAAQAhAAAEwAAcAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(dimethylamino)ethyl [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate

> <PUBCHEM_IUPAC_CAS_NAME>
carbonic acid 2-(dimethylamino)ethyl [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
2-(dimethylamino)ethyl [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(dimethylamino)ethyl [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
carbonic acid 2-(dimethylamino)ethyl [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C32H55NO3/c1-22(2)9-8-10-23(3)27-13-14-28-26-12-11-24-21-25(36-30(34)35-20-19-33(6)7)15-17-31(24,4)29(26)16-18-32(27,28)5/h11,22-23,25-29H,8-10,12-21H2,1-7H3/t23-,25+,26+,27-,28+,29+,31+,32-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JYIHNEXEMOABLT-PTHRTHQKSA-N

> <PUBCHEM_XLOGP3_AA>
9.6

> <PUBCHEM_EXACT_MASS>
501.418

> <PUBCHEM_MOLECULAR_FORMULA>
C32H55NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
501.796

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)OCCN(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)OCCN(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
38.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
501.418

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
25  1  5
11  21  5
16  26  6
5  17  5
6  37  6
7  38  5
8  39  6
9  40  6

$$$$
16690936
  -OEChem-03091715332D

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M  END
> <PUBCHEM_COMPOUND_CID>
16690936

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
945

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
23

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAIAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAACAQDxSggAICAAAAARCAQiBCAIAAAAAgAAAACAAAAAgAAAIAAQAAAAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-3-hexadecoxyphosphonoyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,8S,9S,10R,13R,14S,17R)-3-hexadecoxyphosphonoyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

> <PUBCHEM_IUPAC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-3-hexadecoxyphosphonoyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-3-hexadecoxyphosphonoyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,8S,9S,10R,13R,14S,17R)-3-cetyloxyphosphonoyloxy-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C43H79O3P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-32-45-47(44)46-37-28-30-42(5)36(33-37)24-25-38-40-27-26-39(35(4)23-21-22-34(2)3)43(40,6)31-29-41(38)42/h24,34-35,37-41,47H,7-23,25-33H2,1-6H3/t35-,37+,38+,39-,40+,41+,42+,43-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KFLRJBZXPKMWFD-OMBIIZNESA-N

> <PUBCHEM_XLOGP3_AA>
16.2

> <PUBCHEM_EXACT_MASS>
674.577

> <PUBCHEM_MOLECULAR_FORMULA>
C43H79O3P

> <PUBCHEM_MOLECULAR_WEIGHT>
675.076

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCOP(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCOP(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
35.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
674.577

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
47

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  86  3
11  21  5
16  26  6
25  2  5
5  17  5
6  48  6
7  49  5
8  50  6
9  51  6

$$$$
124203202
  -OEChem-03091715332D

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 39 91  1  0  0  0  0
 39 92  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
124203202

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
874

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OAAAAAAAAAAAAAAAAAAAAYAAAAA0YIEAAAAAAGCAAAAAGgAACAAADxSwgAMCCAAABgCAAiBCAAAAAAAgAAAACAAAAAgREAIAAQAiQAAFwAAPAAPA4PwPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3S,5S)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3S,5S)-2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_NAME>
(2S,3S,5S)-2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3S,5S)-2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3S,5S)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-methylol-tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C33H56O6/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(13-15-32(21,4)26(23)14-16-33(24,25)5)38-31-30(37)29(36)28(35)27(18-34)39-31/h9,19-20,22-31,34-37H,6-8,10-18H2,1-5H3/t20-,22+,23+,24-,25+,26+,27?,28-,29?,30+,31+,32+,33-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FSMCJUNYLQOAIM-QIFAGWPJSA-N

> <PUBCHEM_EXACT_MASS>
548.408

> <PUBCHEM_MOLECULAR_FORMULA>
C33H56O6

> <PUBCHEM_MOLECULAR_WEIGHT>
548.805

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@@H]5[C@H](C([C@@H](C(O5)CO)O)O)O)C)C

> <PUBCHEM_CACTVS_TPSA>
99.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
548.408

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
11

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
27  1  5
31  1  6
10  42  6
11  43  6
13  23  5
18  28  6
33  3  5
35  39  3
34  4  3
38  5  6
7  19  5
8  40  6
9  41  5

$$$$
101025506
  -OEChem-03091715332D

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 28 75  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 76  1  0  0  0  0
 31 78  1  0  0  0  0
 31 81  1  0  0  0  0
 31 82  1  0  0  0  0
 32 77  1  0  0  0  0
 32 79  1  0  0  0  0
 32 80  1  0  0  0  0
 33 34  1  0  0  0  0
 33 83  1  0  0  0  0
 33 84  1  0  0  0  0
 34 85  1  0  0  0  0
 34 86  1  0  0  0  0
 35 87  1  0  0  0  0
 35 94  1  0  0  0  0
 35 95  1  0  0  0  0
 36 91  1  0  0  0  0
 36 92  1  0  0  0  0
 36 93  1  0  0  0  0
 37 88  1  0  0  0  0
 37 89  1  0  0  0  0
 37 90  1  0  0  0  0
M  CHG  1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
101025506

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
828

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAHgAAAAAADxThgAYCCAMABACIAiBCCAAAAAAgAAAACAAIAAgSAAIAAQAhAAAEwAAcAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]ethyl-trimethyl-ammonium

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-oxomethoxy]ethyl-trimethylammonium

> <PUBCHEM_IUPAC_NAME>
2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]ethyl-trimethylazanium

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]ethyl-trimethyl-azanium

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]ethyl-trimethyl-ammonium

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C33H58NO3/c1-23(2)10-9-11-24(3)28-14-15-29-27-13-12-25-22-26(37-31(35)36-21-20-34(6,7)8)16-18-32(25,4)30(27)17-19-33(28,29)5/h12,23-24,26-30H,9-11,13-22H2,1-8H3/q+1/t24-,26+,27+,28-,29+,30+,32+,33-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
AUUYIMAUPAWBSG-FLFWOSPYSA-N

> <PUBCHEM_XLOGP3_AA>
9.6

> <PUBCHEM_EXACT_MASS>
516.442

> <PUBCHEM_MOLECULAR_FORMULA>
C33H58NO3+

> <PUBCHEM_MOLECULAR_WEIGHT>
516.831

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)OCC[N+](C)(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)OCC[N+](C)(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
35.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
516.442

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
25  1  5
11  21  5
16  26  6
5  17  5
6  38  6
7  39  5
8  40  6
9  41  6

$$$$
86737627
  -OEChem-03091715332D

 80 83  0     1  0  0  0  0  0999 V2000
    2.0000   -3.1498    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -3.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892   -0.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9892   -1.6074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1232   -2.1074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2572   -1.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9354   -0.3027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1232   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3472   -2.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9354   -1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2572   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5190   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1392   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2461    0.6478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9892    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3391   -3.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4203   -1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2412   -3.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3549   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4724   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2246    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.1631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5783    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5353    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5138    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8244    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -3.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8029    3.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1566    3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0792   -2.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8626   -2.5267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9933   -1.1824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7751   -0.1708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5217    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7247    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6844   -2.4791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4728   -2.2214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0451   -0.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6466   -0.7151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9799   -1.5222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9799   -0.6927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3573   -3.7293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7484   -3.0334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6394    0.5200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6092    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892    1.0126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3692    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8285   -1.0835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0304   -1.0682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2436   -4.2967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9748   -1.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3596   -0.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7349   -1.1095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0064   -4.1816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8047   -4.1785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2679   -1.4929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608   -2.1795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2452    0.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8384    0.7667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9289   -2.8500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0397    1.8062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    1.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1168    0.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5147    2.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9214    1.8919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5343    1.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1276    1.9234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1324   -2.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3353   -2.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0170    3.5506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4637   -4.1265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2608   -4.1296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6181    4.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7425    4.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9308    2.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4096    3.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6751    3.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6951    3.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
 23  2  1  1  0  0  0
  2 27  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 32  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 33  1  1  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 34  1  6  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 35  1  6  0  0  0
  8 11  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  1  0  0  0
 10 12  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 18  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  6  0  0  0
 14 46  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 23  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 23  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 25  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 25 26  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 28  1  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 27 29  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 30 77  1  0  0  0  0
 30 78  1  0  0  0  0
 30 79  1  0  0  0  0
 31 75  1  0  0  0  0
 31 76  1  0  0  0  0
 31 80  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
86737627

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
641

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAEAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgIAAAAADxeggEICAAAABACAAiBCAAAAAAAgAAAACAAAAQgAAAIAAQACAAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,8S,9S,10R,13R,14S,17R)-3-(2-chloroethoxy)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,8S,9S,10R,13R,14S,17R)-3-(2-chloroethoxy)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

> <PUBCHEM_IUPAC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-3-(2-chloroethoxy)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-3-(2-chloroethyloxy)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,8S,9S,10R,13R,14S,17R)-3-(2-chloroethoxy)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H49ClO/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(31-18-17-30)13-15-28(22,4)27(24)14-16-29(25,26)5/h9,20-21,23-27H,6-8,10-19H2,1-5H3/t21-,23+,24+,25-,26+,27+,28+,29-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WTPUAOBDIFVQRT-AXYOXNHISA-N

> <PUBCHEM_XLOGP3_AA>
9.7

> <PUBCHEM_EXACT_MASS>
448.347

> <PUBCHEM_MOLECULAR_FORMULA>
C29H49ClO

> <PUBCHEM_MOLECULAR_WEIGHT>
449.16

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OCCCl)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OCCCl)C)C

> <PUBCHEM_CACTVS_TPSA>
9.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
448.347

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  24  6
23  2  5
3  15  5
4  32  6
5  33  5
6  34  6
7  35  6
9  19  5

$$$$
86587669
  -OEChem-03091715332D

113114  0     1  0  0  0  0  0999 V2000
    1.4030    8.7584    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    4.8307    0.6369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5676   16.2997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7016   17.7997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    9.2584    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.9030    7.8923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9695   16.7997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1035   12.2997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2375   10.7997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3714   12.2997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    8.2584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2237    3.6893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2237    2.6893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3577    2.1893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4917    2.6893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1700    3.9940    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3577    4.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5817    2.1824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1700    2.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4917    3.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7536    3.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3738    1.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4806    4.9445    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2237    4.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5737    1.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6548    2.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4757    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5894    3.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6382    0.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7070    2.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4591    5.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6986    1.1336    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8128    5.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7698    6.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7483    6.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0590    7.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0375    7.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3911    8.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9695   14.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8356   15.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9695   13.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8356   16.2997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1035   13.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7016   16.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2375   11.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9030    9.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3137    1.8440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0971    1.7699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2278    3.1143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0097    4.1259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7562    4.6642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9592    4.6642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9189    1.8176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7073    2.0753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2796    4.2719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8811    3.5816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2144    2.7745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2144    3.6040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5918    0.5674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9829    1.2632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6732    5.5338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8437    4.6893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2237    5.3093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6037    4.6893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0631    3.2132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2649    3.2285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4781    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5942    3.8024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0392    0.1182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2742    6.1029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3987    6.1503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3513    5.2748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7492    6.7209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1560    6.1886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2949    0.9490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7689    5.6878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3621    6.2201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4523    7.1301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8526    8.4164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9771    8.4638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9297    7.5882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1653    6.8575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6441    7.5921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9096    8.0709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7575   15.3823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3590   14.6920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0476   14.7171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4461   15.4074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1816   13.2171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5801   13.9074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8356   16.9197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8915   13.8823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4929   13.1920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4326   16.4897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9695   17.4197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1045   16.6097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7005   10.4897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7744   10.4897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8345   11.9897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3714   12.9197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4399    9.9344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5930   10.1613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3660    9.3144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.5684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    7.6384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1 11  1  0  0  0  0
  1 46  1  0  0  0  0
 32  2  1  1  0  0  0
  2 83  1  0  0  0  0
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 42  7  1  6  0  0  0
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  9106  1  0  0  0  0
 10 45  1  0  0  0  0
 10107  1  0  0  0  0
 10108  1  0  0  0  0
 11112  1  0  0  0  0
 11113  1  0  0  0  0
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 14 22  1  0  0  0  0
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 18 26  1  0  0  0  0
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 27 67  1  0  0  0  0
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 29 72  1  0  0  0  0
 30 32  1  0  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
 31 34  1  0  0  0  0
 31 75  1  0  0  0  0
 31 76  1  0  0  0  0
 32 77  1  0  0  0  0
 33 78  1  0  0  0  0
 33 79  1  0  0  0  0
 33 80  1  0  0  0  0
 34 35  1  0  0  0  0
 34 81  1  0  0  0  0
 34 82  1  0  0  0  0
 35 36  1  0  0  0  0
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 35 85  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 86  1  0  0  0  0
 37 90  1  0  0  0  0
 37 91  1  0  0  0  0
 37 92  1  0  0  0  0
 38 87  1  0  0  0  0
 38 88  1  0  0  0  0
 38 89  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 93  1  0  0  0  0
 39 94  1  0  0  0  0
 40 42  1  0  0  0  0
 40 95  1  0  0  0  0
 40 96  1  0  0  0  0
 41 43  1  0  0  0  0
 41 97  1  0  0  0  0
 41 98  1  0  0  0  0
 42 44  1  0  0  0  0
 42 99  1  0  0  0  0
 43100  1  0  0  0  0
 43101  1  0  0  0  0
 46109  1  0  0  0  0
 46110  1  0  0  0  0
 46111  1  0  0  0  0
M  CHG  1   5  -1
M  END
> <PUBCHEM_COMPOUND_CID>
86587669

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
842

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/uAIAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAHggQiCAADzzhgAYDCAJAAhCoQiDSLIAAAAEgAAAACIGAAAgCEBIAgQAAQAAE0AAIAAOYyPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-amino-6-guanidino-hexanoic acid;amino(methyl)phosphinate;(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-6-(diaminomethylideneamino)hexanoic acid;amino(methyl)phosphinate;(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-6-(diaminomethylideneamino)hexanoic acid;amino(methyl)phosphinate;(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-azanyl-6-[bis(azanyl)methylideneamino]hexanoic acid;azanyl(methyl)phosphinate;(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-6-guanidino-hexanoic acid;amino(methyl)phosphinate;(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O.C7H16N4O2.CH6NO2P/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5;8-5(6(12)13)3-1-2-4-11-7(9)10;1-5(2,3)4/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3;5H,1-4,8H2,(H,12,13)(H4,9,10,11);1H3,(H3,2,3,4)/p-1/t19-,21+,22+,23-,24+,25+,26+,27-;5-;/m10./s1

> <PUBCHEM_IUPAC_INCHIKEY>
DWJCESNLWNEZTL-FNDBMJSRSA-M

> <PUBCHEM_EXACT_MASS>
668.488

> <PUBCHEM_MOLECULAR_FORMULA>
C35H67N5O5P-

> <PUBCHEM_MOLECULAR_WEIGHT>
668.925

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C.CP(=O)(N)[O-].C(CCN=C(N)N)CC(C(=O)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C.CP(=O)(N)[O-].C(CCN=C(N)N)C[C@@H](C(=O)O)N

> <PUBCHEM_CACTVS_TPSA>
214

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
668.488

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
46

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  24  5
13  47  6
14  48  5
15  49  6
16  50  6
18  28  5
32  2  5
23  33  6
42  7  6

$$$$
71591915
  -OEChem-03091715332D

525529  0     1  0  0  0  0  0999 V2000
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191427  1  0  0  0  0
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192193  1  0  0  0  0
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195197  1  0  0  0  0
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199201  1  0  0  0  0
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200204  1  0  0  0  0
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200440  1  0  0  0  0
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201442  1  0  0  0  0
202212  1  0  0  0  0
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216470  1  0  0  0  0
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219227  1  0  0  0  0
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219478  1  0  0  0  0
220229  1  0  0  0  0
220479  1  0  0  0  0
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221224  1  0  0  0  0
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226242  1  0  0  0  0
226485  1  0  0  0  0
227243  1  0  0  0  0
227486  1  0  0  0  0
227487  1  0  0  0  0
228236  1  0  0  0  0
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230235  1  0  0  0  0
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231237  1  0  0  0  0
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232234  1  0  0  0  0
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232494  1  0  0  0  0
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236247  1  0  0  0  0
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238245  1  0  0  0  0
238504  1  0  0  0  0
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240509  1  0  0  0  0
240510  1  0  0  0  0
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244248  1  0  0  0  0
244511  1  0  0  0  0
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245513  1  0  0  0  0
245514  1  0  0  0  0
246515  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71591915

> <PUBCHEM_COMPOUND_CANONICALIZED>
0

> <PUBCHEM_CACTVS_COMPLEXITY>
8380

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
46

> <PUBCHEM_CACTVS_HBOND_DONOR>
48

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
123

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB//gAAAAAAAAAAAAAAAAAAAeIAAAAwYIAAAAAAAGCBgAAAHgAQCAAADzzhlgYvmBbJkgCoAzX3fAAAgC2xEqABWYG4cAiCeB5A2SGUQAAO9gLYQCO93/IPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C162H277N45O41/c1-24-87(18)131(205-128(219)76-181-135(224)118(77-208)204-151(240)114(69-84(13)14)198-148(237)111(66-81(7)8)195-143(232)103(44-52-122(167)213)187-136(225)98(35-30-62-178-159(173)174)180-74-86(17)32-26-27-33-91-38-40-96-95-39-37-92-70-94(209)57-59-162(92,23)97(95)58-60-161(91,96)22)157(246)206-130(85(15)16)155(244)192-106(47-55-125(170)216)141(230)188-101(42-50-120(165)211)140(229)190-105(46-54-124(169)215)145(234)202-116(72-126(171)217)154(243)203-117(73-127(172)218)153(242)200-113(68-83(11)12)150(239)196-109(64-79(3)4)146(235)186-99(36-31-63-179-160(175)176)137(226)184-90(21)134(223)207-132(88(19)25-2)156(245)193-107(48-56-129(220)221)138(227)183-89(20)133(222)185-100(41-49-119(164)210)139(228)189-104(45-53-123(168)214)144(233)201-115(71-93-75-177-78-182-93)152(241)199-112(67-82(9)10)149(238)197-110(65-80(5)6)147(236)191-102(43-51-121(166)212)142(231)194-108(158(247)248)34-28-29-61-163/h37,75,78-91,94-118,130-132,180,208-209H,24-36,38-74,76-77,163H2,1-23H3,(H2,164,210)(H2,165,211)(H2,166,212)(H2,167,213)(H2,168,214)(H2,169,215)(H2,170,216)(H2,171,217)(H2,172,218)(H,177,182)(H,181,224)(H,183,227)(H,184,226)(H,185,222)(H,186,235)(H,187,225)(H,188,230)(H,189,228)(H,190,229)(H,191,236)(H,192,244)(H,193,245)(H,194,231)(H,195,232)(H,196,239)(H,197,238)(H,198,237)(H,199,241)(H,200,242)(H,201,233)(H,202,234)(H,203,243)(H,204,240)(H,205,219)(H,206,246)(H,207,223)(H,220,221)(H,247,248)(H4,173,174,178)(H4,175,176,179)/t86?,87-,88-,89-,90-,91?,94-,95?,96?,97?,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,130-,131-,132-,161+,162-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SAUIWBNNZLJYSN-OQIDVZAESA-N

> <PUBCHEM_XLOGP3_AA>
-7.7

> <PUBCHEM_EXACT_MASS>
3510.101

> <PUBCHEM_MOLECULAR_FORMULA>
C162H277N45O41

> <PUBCHEM_MOLECULAR_WEIGHT>
3511.272

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)C(C(=O)NC(C(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(C)C(=O)NC(C(C)CC)C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(CC1=CN=CN1)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(CCCCN)C(=O)O)NC(=O)CNC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)N)NC(=O)C(CCCNC(=N)N)NCC(C)CCCCC2CCC3C2(CCC4C3CC=C5C4(CCC(C5)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCNC(=N)N)NCC(C)CCCCC2CCC3[C@@]2(CCC4C3CC=C5[C@@]4(CC[C@@H](C5)O)C)C

> <PUBCHEM_CACTVS_TPSA>
1450

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
3509.097

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
248

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
31

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1001

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
106  1  5
110  112  3
142  145  5
197  206  5
229  241  8
113  42  6
118  43  5
123  45  6
130  49  5
136  50  6
141  52  6
147  53  5
152  54  6
156  55  5
161  57  6
166  59  5
171  61  6
175  63  5
181  65  6
187  66  5
192  67  6
195  69  5
199  70  6
198  72  5
209  73  6
211  75  5
210  76  6
226  77  6
231  78  5
221  79  5
230  80  6
81  229  8
81  246  8
82  241  8
82  246  8
87  98  5
88  94  3
89  97  3
90  95  3
91  100  3
93  103  5

$$$$
57376886
  -OEChem-03091715332D

 96100  0     1  0  0  0  0  0999 V2000
    3.7320   -0.9177    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3166   -4.4277    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.0486   -4.4344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2287   -1.7818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2354   -0.0536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1884   -2.9310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5815    0.1213    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5815   -0.8787    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7155   -1.3787    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8494   -0.8787    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5277    0.4260    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7155    0.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9394   -1.3855    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5277   -1.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8494    0.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1113   -0.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7315   -2.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8384    1.3766    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5815    1.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9314   -2.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0126   -0.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8335   -2.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9472   -0.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9960   -2.9769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0647   -1.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564   -2.4344    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.8169    1.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1705    2.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1275    2.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1060    2.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3243   -2.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1846   -3.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4167    3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3282   -1.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4564   -2.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3952    3.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7489    4.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923   -2.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -1.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -0.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6714   -1.7239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4548   -1.7980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5856   -0.4537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3674    0.5579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1140    1.0963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3169    1.0963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2767   -1.7503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0651   -1.4926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6374    0.7039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2389    0.0137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5722   -0.7934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5722    0.0360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9496   -3.0006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3407   -2.3047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0310    1.9659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2015    1.1213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5815    1.7413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9615    1.1213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4208   -0.3548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6227   -0.3394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8359   -3.5679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5671   -0.3903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9519    0.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3272   -0.3808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5987   -3.4528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3970   -3.4498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8602   -0.7641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4531   -1.4508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5212   -2.1213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8374    0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4307    1.4954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6320    2.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7565    2.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7091    1.7068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1070    3.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5137    2.6206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1266    2.1199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7199    2.6522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8308    3.2286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8663   -1.1198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4540   -3.5443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5231    3.2896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0019    4.0241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2674    4.5029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2103    4.8484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3348    4.8958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2874    4.0203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4665   -0.3044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0542   -2.7289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2683    0.0591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4712    0.0621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -0.3729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -1.2189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -1.4491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  2 32  1  0  0  0  0
  3 32  2  0  0  0  0
  6 26  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  1  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 43  1  6  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 44  1  1  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 45  1  6  0  0  0
 11 16  1  0  0  0  0
 11 18  1  0  0  0  0
 11 46  1  6  0  0  0
 12 15  1  0  0  0  0
 12 47  1  0  0  0  0
 12 48  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 23  1  1  0  0  0
 14 16  1  0  0  0  0
 14 49  1  0  0  0  0
 14 50  1  0  0  0  0
 15 51  1  0  0  0  0
 15 52  1  0  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 17 22  1  0  0  0  0
 17 55  1  0  0  0  0
 17 56  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  6  0  0  0
 18 57  1  0  0  0  0
 19 58  1  0  0  0  0
 19 59  1  0  0  0  0
 19 60  1  0  0  0  0
 20 22  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
 22 63  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 24 26  1  0  0  0  0
 24 67  1  0  0  0  0
 24 68  1  0  0  0  0
 25 26  1  0  0  0  0
 25 69  1  0  0  0  0
 25 70  1  0  0  0  0
 26 71  1  0  0  0  0
 27 29  1  0  0  0  0
 27 72  1  0  0  0  0
 27 73  1  0  0  0  0
 28 74  1  0  0  0  0
 28 75  1  0  0  0  0
 28 76  1  0  0  0  0
 29 30  1  0  0  0  0
 29 77  1  0  0  0  0
 29 78  1  0  0  0  0
 30 33  1  0  0  0  0
 30 79  1  0  0  0  0
 30 80  1  0  0  0  0
 31 34  2  0  0  0  0
 31 35  1  0  0  0  0
 33 36  1  0  0  0  0
 33 37  1  0  0  0  0
 33 81  1  0  0  0  0
 34 38  1  0  0  0  0
 34 82  1  0  0  0  0
 35 39  2  0  0  0  0
 35 83  1  0  0  0  0
 36 84  1  0  0  0  0
 36 85  1  0  0  0  0
 36 86  1  0  0  0  0
 37 87  1  0  0  0  0
 37 88  1  0  0  0  0
 37 89  1  0  0  0  0
 38 40  2  0  0  0  0
 38 90  1  0  0  0  0
 39 40  1  0  0  0  0
 39 91  1  0  0  0  0
 41 42  1  0  0  0  0
 41 92  1  0  0  0  0
 41 93  1  0  0  0  0
 42 94  1  0  0  0  0
 42 95  1  0  0  0  0
 42 96  1  0  0  0  0
M  CHG  1   2  -1
M  END
> <PUBCHEM_COMPOUND_CID>
57376886

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1100

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+OABAAAAAAAAAAAAAAAAAAYAAAAAwYMEAAAAAAGCBAAAAHgQAAAAADyjFUASyyYMAAAqIAiRCWHDCAAAhChAIiBgIZIgIICLgkZGEIAhghgDoyAcQgMAPgAQAAAAAAACQCAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N-(4-ethylsulfonylphenyl)carbamate

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N-(4-ethylsulfonylphenyl)carbamate

> <PUBCHEM_IUPAC_NAME>
N-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N-(4-ethylsulfonylphenyl)carbamate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N-(4-ethylsulfonylphenyl)carbamate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N-(4-esylphenyl)carbamate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C36H55NO4S/c1-7-42(40,41)29-14-12-27(13-15-29)37(34(38)39)28-19-21-35(5)26(23-28)11-16-30-32-18-17-31(25(4)10-8-9-24(2)3)36(32,6)22-20-33(30)35/h11-15,24-25,28,30-33H,7-10,16-23H2,1-6H3,(H,38,39)/p-1/t25-,28?,30+,31-,32+,33+,35+,36-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HNBAXAOGKQUKFU-QPPRBHBLSA-M

> <PUBCHEM_XLOGP3_AA>
10.6

> <PUBCHEM_EXACT_MASS>
596.377

> <PUBCHEM_MOLECULAR_FORMULA>
C36H54NO4S-

> <PUBCHEM_MOLECULAR_WEIGHT>
596.891

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCS(=O)(=O)C1=CC=C(C=C1)N(C2CCC3(C4CCC5(C(C4CC=C3C2)CCC5C(C)CCCC(C)C)C)C)C(=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCS(=O)(=O)C1=CC=C(C=C1)N(C2CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@H]4CC=C3C2)CC[C@@H]5[C@H](C)CCCC(C)C)C)C)C(=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
85.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
596.377

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
42

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  45  6
11  46  6
13  23  5
18  28  6
31  34  8
31  35  8
34  38  8
35  39  8
38  40  8
39  40  8
26  6  3
7  19  5
8  43  6
9  44  5

$$$$
25266618
  -OEChem-03091715332D

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    2.8680   -2.8593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5892   -0.3237    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5892   -1.3237    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7232   -1.8237    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8571   -1.3237    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5354   -0.0190    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7232    0.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9472   -1.8305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5354   -1.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8571   -0.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1190   -0.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7392   -2.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8461    0.9316    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5892    0.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9391   -2.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0203   -1.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8412   -3.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9548   -0.8306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0037   -3.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0724   -1.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8246    1.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0641   -2.8794    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1782    1.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1352    2.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1138    2.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4244    3.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3320   -2.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4029    3.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7566    3.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -2.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6791   -2.1689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   16.8385    2.7836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   16.2180    4.4034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3425    4.4508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2951    3.5753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4617   -3.9893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0003   -2.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2033   -2.3895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3317   -3.8361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1287   -3.8392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703   -2.2393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -2.8179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -3.6639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -3.8941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 25  1  1  1  0  0  0
  1 30  1  0  0  0  0
  2 30  2  0  0  0  0
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  8 13  1  0  0  0  0
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  9 14  1  0  0  0  0
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  9 39  1  6  0  0  0
 10 13  1  0  0  0  0
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 18 20  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
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 19 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
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 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
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 23 63  1  0  0  0  0
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 35 87  1  0  0  0  0
 35 88  1  0  0  0  0
 35 89  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25266618

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
763

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAHgAQAAAADxThgAYCCALABACIAiBCGAAAAAAgAAAACIAIAAkAQAIAAQAYAAAE1gAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-(methylamino)ethyl]carbamate

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(methylamino)ethyl]carbamic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-(methylamino)ethyl]carbamate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-(methylamino)ethyl]carbamate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(methylamino)ethyl]carbamic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C31H54N2O2/c1-21(2)8-7-9-22(3)26-12-13-27-25-11-10-23-20-24(35-29(34)33-19-18-32-6)14-16-30(23,4)28(25)15-17-31(26,27)5/h10,21-22,24-28,32H,7-9,11-20H2,1-6H3,(H,33,34)/t22-,24+,25+,26-,27+,28+,30+,31-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NYODRZJQISOAEL-GTPODGLVSA-N

> <PUBCHEM_XLOGP3_AA>
8.5

> <PUBCHEM_EXACT_MASS>
486.419

> <PUBCHEM_MOLECULAR_FORMULA>
C31H54N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
486.785

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)NCCNC)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)NCCNC)C)C

> <PUBCHEM_CACTVS_TPSA>
50.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
486.419

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
25  1  5
11  21  5
16  26  6
5  17  5
6  36  6
7  37  5
8  38  6
9  39  6

$$$$
2281248
  -OEChem-03091715332D

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 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 39  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 26 29  1  0  0  0  0
 26 41  1  0  0  0  0
 27 30  2  0  0  0  0
 27 42  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 43  1  0  0  0  0
 30 44  1  0  0  0  0
 31 45  1  0  0  0  0
 31 46  1  0  0  0  0
 31 47  1  0  0  0  0
 32 48  1  0  0  0  0
 32 49  1  0  0  0  0
 32 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2281248

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
663

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABEAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHgYQAAAADA6BniIzxrLIFECsA6VyVASCiCAvZ2kImCG3b9iOJrPF9/uPPSjs1RPY6ae8/C7OIEAAIAQAGABAgABACAAwAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[[2-(3-chloro-4-methoxy-phenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-methoxy-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[[[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]amino]-sulfanylidenemethyl]-4-methoxybenzamide

> <PUBCHEM_IUPAC_NAME>
N-[[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-methoxybenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[[2-(3-chloranyl-4-methoxy-phenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-methoxy-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[[2-(3-chloro-4-methoxy-phenyl)-1,3-benzoxazol-5-yl]thiocarbamoyl]-4-methoxy-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H18ClN3O4S/c1-29-16-7-3-13(4-8-16)21(28)27-23(32)25-15-6-10-20-18(12-15)26-22(31-20)14-5-9-19(30-2)17(24)11-14/h3-12H,1-2H3,(H2,25,27,28,32)

> <PUBCHEM_IUPAC_INCHIKEY>
YSSUENPLAQNIIS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.6

> <PUBCHEM_EXACT_MASS>
467.071

> <PUBCHEM_MOLECULAR_FORMULA>
C23H18ClN3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
467.924

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)C(=O)NC(=S)NC2=CC3=C(C=C2)OC(=N3)C4=CC(=C(C=C4)OC)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)C(=O)NC(=S)NC2=CC3=C(C=C2)OC(=N3)C4=CC(=C(C=C4)OC)Cl

> <PUBCHEM_CACTVS_TPSA>
118

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
467.071

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
10  14  8
11  16  8
13  14  8
13  17  8
15  18  8
15  19  8
16  17  8
18  20  8
19  21  8
20  22  8
21  22  8
24  26  8
24  27  8
26  29  8
27  30  8
28  29  8
28  30  8
3  11  8
3  12  8
7  10  8
7  12  8

$$$$
112458
  -OEChem-03091715332D

101104  0     1  0  0  0  0  0999 V2000
    8.9282   -2.9410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1961   -2.9344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0679   -1.4377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3212    0.1113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3212   -0.8887    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4552   -1.3887    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5892   -0.8887    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.2675    0.4160    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4552    0.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6792   -1.3956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2675   -1.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5892    0.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8511   -0.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4713   -2.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5781    1.3666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3212    1.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6712   -2.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7523   -0.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5732   -2.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6869   -0.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7357   -2.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8045   -1.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5566    1.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7961   -2.4444    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9103    2.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8673    2.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8458    2.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1565    3.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0641   -2.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1350    3.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4886    4.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3320   -2.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.9277    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6000   -2.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4602   -3.9277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923   -4.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4112   -1.7339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1946   -1.8080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0567    1.0862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0164   -1.7603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8048   -1.5027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3771    0.6939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9786    0.0036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3119   -0.8034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3119    0.0260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6893   -3.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0804   -2.3147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7707    1.9559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9412    1.1113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3212    1.7313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7012    1.1113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1606   -0.3648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3624   -0.3494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5756   -3.5780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3069   -0.4004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6917    0.2244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0669   -0.3908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3384   -3.4628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1367   -3.4598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5999   -0.7741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1928   -1.4608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5772    0.9531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1704    1.4854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2610   -2.1313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3717    2.5249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   16.8467    3.1430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   17.0271    4.0103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2628    3.2796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7416    4.0141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0071    4.4929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7324   -1.9576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9353   -1.9545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4674   -2.0777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0003   -1.9509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2033   -1.9479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6700   -4.5111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0712   -3.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3317   -3.3944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1287   -3.3975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2844   -3.8862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0542   -4.7323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002   -4.9625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2683   -1.9443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4712   -1.9412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -2.3762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -3.2223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -3.4524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 24  1  1  1  0  0  0
  1 29  1  0  0  0  0
  2 29  1  0  0  0  0
  2 32  1  0  0  0  0
  3 29  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  1  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 40  1  6  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 41  1  1  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 42  1  6  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 43  1  6  0  0  0
  9 12  1  0  0  0  0
  9 44  1  0  0  0  0
  9 45  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 20  1  1  0  0  0
 11 13  1  0  0  0  0
 11 46  1  0  0  0  0
 11 47  1  0  0  0  0
 12 48  1  0  0  0  0
 12 49  1  0  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 14 19  1  0  0  0  0
 14 52  1  0  0  0  0
 14 53  1  0  0  0  0
 15 23  1  0  0  0  0
 15 25  1  6  0  0  0
 15 54  1  0  0  0  0
 16 55  1  0  0  0  0
 16 56  1  0  0  0  0
 16 57  1  0  0  0  0
 17 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
 19 60  1  0  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 20 63  1  0  0  0  0
 21 24  1  0  0  0  0
 21 64  1  0  0  0  0
 21 65  1  0  0  0  0
 22 24  1  0  0  0  0
 22 66  1  0  0  0  0
 22 67  1  0  0  0  0
 23 26  1  0  0  0  0
 23 68  1  0  0  0  0
 23 69  1  0  0  0  0
 24 70  1  0  0  0  0
 25 71  1  0  0  0  0
 25 72  1  0  0  0  0
 25 73  1  0  0  0  0
 26 27  1  0  0  0  0
 26 74  1  0  0  0  0
 26 75  1  0  0  0  0
 27 28  1  0  0  0  0
 27 76  1  0  0  0  0
 27 77  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 78  1  0  0  0  0
 30 82  1  0  0  0  0
 30 83  1  0  0  0  0
 30 84  1  0  0  0  0
 31 79  1  0  0  0  0
 31 80  1  0  0  0  0
 31 81  1  0  0  0  0
 32 33  1  0  0  0  0
 32 85  1  0  0  0  0
 32 86  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 87  1  0  0  0  0
 34 36  1  0  0  0  0
 34 88  1  0  0  0  0
 34 89  1  0  0  0  0
 35 37  1  0  0  0  0
 35 90  1  0  0  0  0
 35 91  1  0  0  0  0
 36 38  1  0  0  0  0
 36 92  1  0  0  0  0
 36 93  1  0  0  0  0
 37 94  1  0  0  0  0
 37 95  1  0  0  0  0
 37 96  1  0  0  0  0
 38 39  1  0  0  0  0
 38 97  1  0  0  0  0
 38 98  1  0  0  0  0
 39 99  1  0  0  0  0
 39100  1  0  0  0  0
 39101  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
112458

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
831

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiBCCAAAAAAgAAAACAAAAAgQAAIAAQAgAAAEwAAMAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-ethylhexyl carbonate

> <PUBCHEM_IUPAC_CAS_NAME>
carbonic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-ethylhexyl ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-ethylhexyl carbonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-ethylhexyl carbonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
carbonic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-ethylhexyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C36H62O3/c1-8-10-14-27(9-2)24-38-34(37)39-29-19-21-35(6)28(23-29)15-16-30-32-18-17-31(26(5)13-11-12-25(3)4)36(32,7)22-20-33(30)35/h15,25-27,29-33H,8-14,16-24H2,1-7H3/t26-,27?,29+,30+,31-,32+,33+,35+,36-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VVOYNPVJLBAMPC-MSRDKCBUSA-N

> <PUBCHEM_XLOGP3_AA>
12.6

> <PUBCHEM_EXACT_MASS>
542.47

> <PUBCHEM_MOLECULAR_FORMULA>
C36H62O3

> <PUBCHEM_MOLECULAR_WEIGHT>
542.889

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC(CC)COC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC(CC)COC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
35.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
542.47

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
24  1  5
10  20  5
15  25  6
33  87  3
4  16  5
5  40  6
6  41  5
7  42  6
8  43  6

$$$$
101994092
  -OEChem-03091715332D

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    6.3364   -3.3678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3940   -2.0554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3581   -2.9524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7911   -1.6822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8747   -2.5077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1756   -1.1496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1555   -3.9609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0310   -0.6612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9455    1.9527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0672    1.4788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3836    0.9296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9328    0.2461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 86  1  0  0  0  0
 31  2  1  1  0  0  0
  3 38  1  0  0  0  0
  5 39  1  0  0  0  0
  5 42  1  0  0  0  0
 40  6  1  1  0  0  0
  6101  1  0  0  0  0
  7 44  2  0  0  0  0
  8 46  2  0  0  0  0
 42  9  1  6  0  0  0
  9 43  1  0  0  0  0
  9 44  1  0  0  0  0
 10 44  1  0  0  0  0
 10 46  1  0  0  0  0
 10103  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 23  1  1  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 12 48  1  6  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 13 49  1  1  0  0  0
 14 17  1  0  0  0  0
 14 19  1  0  0  0  0
 14 50  1  6  0  0  0
 15 20  1  0  0  0  0
 15 22  1  0  0  0  0
 15 51  1  6  0  0  0
 16 19  1  0  0  0  0
 16 52  1  0  0  0  0
 16 53  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 27  1  1  0  0  0
 18 20  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 21 26  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 22 30  1  0  0  0  0
 22 32  1  6  0  0  0
 22 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 24 26  2  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 28 31  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 29 31  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 30 33  1  0  0  0  0
 30 76  1  0  0  0  0
 30 77  1  0  0  0  0
 31 78  1  0  0  0  0
 32 79  1  0  0  0  0
 32 80  1  0  0  0  0
 32 81  1  0  0  0  0
 33 34  1  0  0  0  0
 33 82  1  0  0  0  0
 33 83  1  0  0  0  0
 34 35  1  0  0  0  0
 34 84  1  0  0  0  0
 34 85  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 87  1  0  0  0  0
 36 88  1  0  0  0  0
 36 89  1  0  0  0  0
 36 90  1  0  0  0  0
 37 91  1  0  0  0  0
 37 92  1  0  0  0  0
 37 93  1  0  0  0  0
 39 38  1  6  0  0  0
 38 94  1  0  0  0  0
 38 95  1  0  0  0  0
 39 40  1  0  0  0  0
 39 96  1  0  0  0  0
 40 41  1  0  0  0  0
 40 97  1  0  0  0  0
 41 42  1  0  0  0  0
 41 98  1  0  0  0  0
 41 99  1  0  0  0  0
 42100  1  0  0  0  0
 43 45  2  0  0  0  0
 43102  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47104  1  0  0  0  0
 47105  1  0  0  0  0
 47106  1  0  0  0  0
M  CHG  2   1   1   4  -1
M  END
> <PUBCHEM_COMPOUND_CID>
101994092

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1240

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/OAIAAAAAAAAAAAAAAAAAAaIAAAAwYIEAAAAAAGCAAAAAHgAQCCAQDxThgAYDAAPABxCIAiFWUACAAAAgAAAACAEIAEiBEAIAgQAOQAAPxyILAMOw8PIPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[(2R,4S,5R)-5-[[[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-oxido-phosphaniumyl]oxymethyl]-4-hydroxy-tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(2R,4S,5R)-5-[[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-oxidophosphiniumyl]oxymethyl]-4-hydroxy-2-oxolanyl]-5-methylpyrimidine-2,4-dione

> <PUBCHEM_IUPAC_NAME>
1-[(2R,4S,5R)-5-[[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-oxidophosphaniumyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[(2R,4S,5R)-5-[[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-oxidanidyl-phosphaniumyl]oxymethyl]-4-oxidanyl-oxolan-2-yl]-5-methyl-pyrimidine-2,4-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[(2R,4S,5R)-5-[[[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-oxido-phosphiniumyl]oxymethyl]-4-hydroxy-tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C37H59N2O7P/c1-22(2)8-7-9-23(3)28-12-13-29-27-11-10-25-18-26(14-16-36(25,5)30(27)15-17-37(28,29)6)46-47(43)44-21-32-31(40)19-33(45-32)39-20-24(4)34(41)38-35(39)42/h10,20,22-23,26-33,40,47H,7-9,11-19,21H2,1-6H3,(H,38,41,42)/t23-,26+,27+,28-,29+,30+,31+,32-,33-,36+,37-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LVFAUONFODWQSY-AFLLIHSBSA-N

> <PUBCHEM_XLOGP3_AA>
7.4

> <PUBCHEM_EXACT_MASS>
674.406

> <PUBCHEM_MOLECULAR_FORMULA>
C37H59N2O7P

> <PUBCHEM_MOLECULAR_WEIGHT>
674.86

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO[PH+]([O-])OC3CCC4(C5CCC6(C(C5CC=C4C3)CCC6C(C)CCCC(C)C)C)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO[PH+]([O-])O[C@H]3CC[C@@]4([C@H]5CC[C@]6([C@H]([C@@H]5CC=C4C3)CC[C@@H]6[C@H](C)CCCC(C)C)C)C)O

> <PUBCHEM_CACTVS_TPSA>
120

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
674.406

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
47

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
11

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  44  8
10  46  8
11  23  5
12  48  6
13  49  5
14  50  6
15  51  6
17  27  5
31  2  5
22  32  6
39  38  6
43  45  8
45  46  8
40  6  5
42  9  6
9  43  8
9  44  8

$$$$
101722058
  -OEChem-03091715332D

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    7.1961   -5.1626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5320   -3.6793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2033   -4.1762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3317   -5.6227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1287   -5.6258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2683   -4.1726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4712   -4.1695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -4.6045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -5.4505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -5.6807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 26  1  1  1  0  0  0
  1 31  1  0  0  0  0
  2 31  2  0  0  0  0
  3 40  2  0  0  0  0
  4 46  1  0  0  0  0
  4 47  1  0  0  0  0
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 29 90  1  0  0  0  0
 30 32  1  0  0  0  0
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 31 34  1  0  0  0  0
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 37100  1  0  0  0  0
 38 39  1  0  0  0  0
 38101  1  0  0  0  0
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 41 43  1  0  0  0  0
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 42103  1  0  0  0  0
 43 45  2  0  0  0  0
 43104  1  0  0  0  0
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 44105  1  0  0  0  0
 45 46  1  0  0  0  0
 45106  1  0  0  0  0
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 47107  1  0  0  0  0
 47108  1  0  0  0  0
 48 49  1  0  0  0  0
 48109  1  0  0  0  0
 48110  1  0  0  0  0
 49 50  1  0  0  0  0
 49111  1  0  0  0  0
 49112  1  0  0  0  0
 50 51  1  0  0  0  0
 50113  1  0  0  0  0
 50114  1  0  0  0  0
 51 52  1  0  0  0  0
 51115  1  0  0  0  0
 51116  1  0  0  0  0
 52117  1  0  0  0  0
 52118  1  0  0  0  0
 52119  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101722058

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1200

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+OAAAAAAAAAAAAAAAAAAAAYAAAAAwYMGCAAAAAGCBQAAAHgAQAAAADxyhmAIyzoLABACIAiXSWACCCAAlIgAIiAEGbMgMJjLEtZuGOSjk1BHI6YeY3fPfqAAAAAAAAADQAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[(4-hexoxybenzoyl)amino]benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[(4-hexoxyphenyl)-oxomethyl]amino]benzoic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[(4-hexoxybenzoyl)amino]benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[(4-hexoxyphenyl)carbonylamino]benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(4-hexoxybenzoyl)amino]benzoic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C47H67NO4/c1-7-8-9-10-30-51-38-21-16-34(17-22-38)44(49)48-37-19-14-35(15-20-37)45(50)52-39-26-28-46(5)36(31-39)18-23-40-42-25-24-41(33(4)13-11-12-32(2)3)47(42,6)29-27-43(40)46/h14-22,32-33,39-43H,7-13,23-31H2,1-6H3,(H,48,49)/t33-,39+,40+,41-,42+,43+,46+,47-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SOXKDRZZCCDLLR-TVDHQQRESA-N

> <PUBCHEM_XLOGP3_AA>
13.9

> <PUBCHEM_EXACT_MASS>
709.507

> <PUBCHEM_MOLECULAR_FORMULA>
C47H67NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
710.056

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCOC1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)C(=O)OC3CCC4(C5CCC6(C(C5CC=C4C3)CCC6C(C)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCOC1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)C(=O)O[C@H]3CC[C@@]4([C@H]5CC[C@]6([C@H]([C@@H]5CC=C4C3)CC[C@@H]6[C@H](C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
64.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
709.507

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
52

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
26  1  5
10  56  6
12  22  5
17  27  6
34  35  8
34  36  8
35  37  8
36  38  8
37  39  8
38  39  8
41  42  8
41  43  8
42  44  8
43  45  8
44  46  8
45  46  8
6  18  5
7  53  6
8  54  5
9  55  6

$$$$
91744042
  -OEChem-03091715332D

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    5.4641   -2.9344    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    5.4718   -0.9344    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7282   -3.9277    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9210    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7436    0.0723    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0077   -0.9210    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3282   -3.4377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8552   -1.8854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9892   -1.3854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.1358   -3.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2045   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9566    1.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1961   -2.9410    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3103    1.6142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2673    2.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2458    2.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5565    3.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9607   -3.7984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6000   -2.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5350    3.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320   -2.9277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8718   -1.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2538    0.5896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4567    0.5896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4164   -2.2570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2049   -1.9993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7772    0.1972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3786   -0.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7120   -1.3001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7120   -0.4706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0893   -3.5073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4804   -2.8114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3413    0.6146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7213    1.2346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1013    0.6146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5606   -0.8615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7624   -0.8461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7069   -0.8970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0917   -0.2723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4669   -0.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7384   -3.9595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5367   -3.9564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999   -1.2708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5928   -1.9574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9772    0.4565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5705    0.9888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6610   -2.6279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7718    2.0283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8488    1.2001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2467    2.6463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6535    2.1140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2664    1.6132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8596    2.1455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9705    2.7219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5032   -2.3823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2795   -1.5345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4317   -1.7582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4250   -3.4864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6487   -4.3342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4965   -4.1105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3501    4.3417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4746    4.3891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6628    2.7829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1417    3.5174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4071    3.9963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4272    3.5136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  2 38  1  0  0  0  0
  3 39  1  0  0  0  0
  4 40  1  0  0  0  0
  5 41  1  0  0  0  0
  6 42  1  0  0  0  0
 28  7  1  1  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 20  1  1  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 43  1  6  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 10 44  1  1  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 45  1  6  0  0  0
 12 17  1  0  0  0  0
 12 19  1  0  0  0  0
 12 46  1  6  0  0  0
 13 16  1  0  0  0  0
 13 47  1  0  0  0  0
 13 48  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  1  0  0  0
 15 17  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 18 23  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 19 27  1  0  0  0  0
 19 29  1  6  0  0  0
 19 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 21 23  2  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 25 28  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 26 28  1  0  0  0  0
 26 69  1  0  0  0  0
 26 70  1  0  0  0  0
 27 30  1  0  0  0  0
 27 71  1  0  0  0  0
 27 72  1  0  0  0  0
 28 73  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 29 76  1  0  0  0  0
 30 31  1  0  0  0  0
 30 77  1  0  0  0  0
 30 78  1  0  0  0  0
 31 32  1  0  0  0  0
 31 79  1  0  0  0  0
 31 80  1  0  0  0  0
 32 36  1  0  0  0  0
 32 37  1  0  0  0  0
 32 81  1  0  0  0  0
 33 85  1  0  0  0  0
 33 86  1  0  0  0  0
 33 87  1  0  0  0  0
 34 82  1  0  0  0  0
 34 83  1  0  0  0  0
 34 84  1  0  0  0  0
 35 38  2  0  0  0  0
 35 39  1  0  0  0  0
 36 90  1  0  0  0  0
 36 91  1  0  0  0  0
 36 92  1  0  0  0  0
 37 88  1  0  0  0  0
 37 89  1  0  0  0  0
 37 93  1  0  0  0  0
 38 41  1  0  0  0  0
 39 40  2  0  0  0  0
 40 42  1  0  0  0  0
 41 42  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91744042

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
972

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8IcgAAAAAAAAAAAAAAAAAAYAAAAAwYMEAAAAAAGCBAAAAGxAAAEAADxSgsApCAIAAAAGAAiBCAAACAAAgAAAAiAAAAIgIICKAERCAIAAkwAAIiAeAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-dimethyl-(2,3,4,5,6-pentafluorophenyl)silane

> <PUBCHEM_IUPAC_CAS_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-dimethyl-(2,3,4,5,6-pentafluorophenyl)silane

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-dimethyl-(2,3,4,5,6-pentafluorophenyl)silane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-dimethyl-[2,3,4,5,6-pentakis(fluoranyl)phenyl]silane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-dimethyl-(2,3,4,5,6-pentafluorophenyl)silane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C35H51F5OSi/c1-20(2)9-8-10-21(3)25-13-14-26-24-12-11-22-19-23(15-17-34(22,4)27(24)16-18-35(25,26)5)41-42(6,7)33-31(39)29(37)28(36)30(38)32(33)40/h11,20-21,23-27H,8-10,12-19H2,1-7H3/t21-,23+,24+,25-,26+,27+,34+,35-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JNFUXGFKKIBBDM-IUKGSXCISA-N

> <PUBCHEM_EXACT_MASS>
610.363

> <PUBCHEM_MOLECULAR_FORMULA>
C35H51F5OSi

> <PUBCHEM_MOLECULAR_WEIGHT>
610.869

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O[Si](C)(C)C5=C(C(=C(C(=C5F)F)F)F)F)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[Si](C)(C)C5=C(C(=C(C(=C5F)F)F)F)F)C)C

> <PUBCHEM_CACTVS_TPSA>
9.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
610.363

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
42

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  44  5
11  45  6
12  46  6
14  24  5
19  29  6
35  38  8
35  39  8
38  41  8
39  40  8
40  42  8
41  42  8
28  7  5
8  20  5
9  43  6

$$$$
71752616
  -OEChem-03091715332D

 97101  0     1  0  0  0  0  0999 V2000
   10.8788   -2.6723    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -1.2099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3889   -3.5441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3688   -1.8006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1469   -2.6923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0071   -2.1824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251    0.3391    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1251   -0.6609    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2591   -1.1609    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3931   -0.6609    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0713    0.6439    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2591    0.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0713   -0.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4831   -1.1677    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3931    0.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6550   -0.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3820    1.5944    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1251    1.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2752   -2.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4750   -2.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5562   -0.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4908   -0.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3771   -2.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5396   -2.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3605    1.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084   -1.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -2.2165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7142    2.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6712    2.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6497    2.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9603    3.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9388    4.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2925    4.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7506   -3.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7622   -4.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6108   -2.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6339   -4.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4825   -3.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4941   -4.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3658   -4.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2151   -1.5061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7984   -1.4667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1292   -0.2359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9110    0.7757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6576    1.3141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8606    1.3141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8203   -1.5325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6087   -1.2748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1810    0.9217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7825    0.2315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1158   -0.5756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1158    0.2538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5746    2.1837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7451    1.3391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251    1.9591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5051    1.3391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9644   -0.1370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1663   -0.1216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1108   -0.1725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4956    0.4522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8708   -0.1630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3795   -3.3501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1423   -3.2350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9406   -3.2320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3811    1.1809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9743    1.7132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4038   -0.5463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9967   -1.2330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0648   -1.9035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1756    2.7527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3001    2.8001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2527    1.9246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6506    3.3708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0574    2.8385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6702    2.3377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2635    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9999   -1.5624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1530    4.4972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7540    5.0662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8784    5.1136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8310    4.2381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0667    3.5074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5455    4.2419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8110    4.7207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -2.1684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -3.0145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -3.2447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2288   -4.4784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6036   -2.0323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6411   -5.2721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0158   -2.8260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0621   -5.1726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9063   -4.9359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6696   -4.0916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  7  1  0  0  0  0
  1 37  1  0  0  0  0
 28  2  1  6  0  0  0
  2 33  1  0  0  0  0
  3 33  2  0  0  0  0
  6  7  1  0  0  0  0
  6 20  2  0  0  0  0
  7 80  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 19  1  1  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 44  1  6  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 10 45  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 46  1  6  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 47  1  6  0  0  0
 13 16  1  0  0  0  0
 13 48  1  0  0  0  0
 13 49  1  0  0  0  0
 14 17  1  0  0  0  0
 14 50  1  0  0  0  0
 14 51  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  1  0  0  0
 16 52  1  0  0  0  0
 16 53  1  0  0  0  0
 17 54  1  0  0  0  0
 17 55  1  0  0  0  0
 18 26  1  0  0  0  0
 18 29  1  6  0  0  0
 18 56  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 19 59  1  0  0  0  0
 20 24  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 27  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 24 65  1  0  0  0  0
 25 28  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 30  1  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 27 28  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 28 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 30 31  1  0  0  0  0
 30 76  1  0  0  0  0
 30 77  1  0  0  0  0
 31 32  1  0  0  0  0
 31 78  1  0  0  0  0
 31 79  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 32 81  1  0  0  0  0
 33 36  1  0  0  0  0
 34 85  1  0  0  0  0
 34 86  1  0  0  0  0
 34 87  1  0  0  0  0
 35 82  1  0  0  0  0
 35 83  1  0  0  0  0
 35 84  1  0  0  0  0
 36 88  1  0  0  0  0
 36 89  1  0  0  0  0
 36 90  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 91  1  0  0  0  0
 39 41  2  0  0  0  0
 39 92  1  0  0  0  0
 40 42  2  0  0  0  0
 40 93  1  0  0  0  0
 41 42  1  0  0  0  0
 41 94  1  0  0  0  0
 42 43  1  0  0  0  0
 43 95  1  0  0  0  0
 43 96  1  0  0  0  0
 43 97  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71752616

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1180

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/OABAAAAAAAAAAAAAAAAAAYAAAAAwYMEAAAAAAGCBAAAAHgQYQAAADxyh2AIyCYACBAKoAyDyCHBCABAgAAAIiBgwAJgIICKAERCCIAAkwAAIiAeAwPAPkAAAAAAAAADgAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3R,7E,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-7-(p-tolylsulfonylhydrazono)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(3R,7E,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-7-[(4-methylphenyl)sulfonylhydrazinylidene]-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3R,7E,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-7-[(4-methylphenyl)sulfonylhydrazinylidene]-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3R,7E,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-7-[(4-methylphenyl)sulfonylhydrazinylidene]-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(3R,7E,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-7-(tosylhydrazono)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C36H54N2O4S/c1-23(2)9-8-10-25(4)30-15-16-31-34-32(18-20-36(30,31)7)35(6)19-17-28(42-26(5)39)21-27(35)22-33(34)37-38-43(40,41)29-13-11-24(3)12-14-29/h11-14,22-23,25,28,30-32,34,38H,8-10,15-21H2,1-7H3/b37-33-/t25-,28-,30-,31+,32+,34?,35+,36-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RBQQZFYOHCDZNN-MLLYIQKQSA-N

> <PUBCHEM_XLOGP3_AA>
9.6

> <PUBCHEM_EXACT_MASS>
610.38

> <PUBCHEM_MOLECULAR_FORMULA>
C36H54N2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
610.898

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)S(=O)(=O)NN=C2C=C3CC(CCC3(C4C2C5CCC(C5(CC4)C)C(C)CCCC(C)C)C)OC(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)S(=O)(=O)N/N=C\2/C=C3C[C@@H](CC[C@@]3([C@@H]4C2[C@@H]5CC[C@@H]([C@]5(CC4)C)[C@H](C)CCCC(C)C)C)OC(=O)C

> <PUBCHEM_CACTVS_TPSA>
93.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
610.38

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
43

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  20  3
11  46  6
12  47  6
15  23  5
18  29  6
28  2  6
37  38  8
37  39  8
38  40  8
39  41  8
40  42  8
41  42  8
8  19  5
9  44  6

$$$$
71314391
  -OEChem-03091715332D

 93 96  0     1  0  0  0  0  0999 V2000
    3.7282   -1.8678    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    4.5923   -2.3712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9854    0.6811    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9854   -0.3189    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1193   -0.8189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2533   -0.3189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.8641   -1.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 22  2  1  1  0  0  0
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 35 91  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71314391

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
829

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8IAgAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGhAAAEAADxSgoAJCAAAAAAGAAiBCAAAAAAAgAAAACAAAAAgAAAIAAQAAAAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
tert-butyl-[[(3S,8S,9S,10R,13S,14S,17R)-17-[(Z)-1,5-dimethylhex-1-enyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethyl-silane

> <PUBCHEM_IUPAC_CAS_NAME>
tert-butyl-[[(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(Z)-6-methylhept-2-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane

> <PUBCHEM_IUPAC_NAME>
tert-butyl-[[(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(Z)-6-methylhept-2-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
tert-butyl-[[(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(Z)-6-methylhept-2-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethyl-silane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
tert-butyl-[[(3S,8S,9S,10R,13S,14S,17R)-17-[(Z)-1,5-dimethylhex-1-enyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethyl-silane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C33H58OSi/c1-23(2)12-11-13-24(3)28-16-17-29-27-15-14-25-22-26(34-35(9,10)31(4,5)6)18-20-32(25,7)30(27)19-21-33(28,29)8/h13-14,23,26-30H,11-12,15-22H2,1-10H3/b24-13-/t26-,27-,28+,29-,30-,32-,33+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NRNJQXSSKFRUBY-PSVNIUTNSA-N

> <PUBCHEM_EXACT_MASS>
498.426

> <PUBCHEM_MOLECULAR_FORMULA>
C33H58OSi

> <PUBCHEM_MOLECULAR_WEIGHT>
498.911

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCC=C(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O[Si](C)(C)C(C)(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CC/C=C(/C)\[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[Si](C)(C)C(C)(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
9.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
498.426

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
22  2  5
3  15  5
4  36  6
5  37  5
6  38  6
7  18  5
8  19  5

$$$$
57376888
  -OEChem-03091715332D

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    2.8680   -0.4143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8169    1.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1705    2.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1846   -3.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4167    3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3282   -1.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4564   -2.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3952    3.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7489    4.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923   -2.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -1.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718    0.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6714   -1.7239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4548   -1.7980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5856   -0.4537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3674    0.5579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1140    1.0963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3169    1.0963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2767   -1.7503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0651   -1.4926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6374    0.7039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2389    0.0137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5722   -0.7934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5722    0.0360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9496   -3.0006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3407   -2.3047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0310    1.9659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2015    1.1213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5815    1.7413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9615    1.1213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4208   -0.3548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6227   -0.3394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8359   -3.5679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5671   -0.3903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9519    0.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3272   -0.3808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5987   -3.4528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3970   -3.4498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8602   -0.7641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5212   -2.1213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8374    0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4307    1.4954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6320    2.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7565    2.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7091    1.7068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1070    3.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5137    2.6206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1266    2.1199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7199    2.6522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8308    3.2286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8663   -1.1198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4540   -3.5443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5231    3.2896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0019    4.0241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2674    4.5029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2103    4.8484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3348    4.8958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2874    4.0203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4665   -0.3044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0542   -2.7289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4918    0.5833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742    1.2056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518    0.5880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -0.3729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -1.2189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -1.4491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  7  1  0  0  0  0
  1 41  1  0  0  0  0
  2 33  1  0  0  0  0
  3 33  2  0  0  0  0
  6 27  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
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  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 20  1  1  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 44  1  6  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 10 45  1  1  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 46  1  6  0  0  0
 12 17  1  0  0  0  0
 12 19  1  0  0  0  0
 12 47  1  6  0  0  0
 13 16  1  0  0  0  0
 13 48  1  0  0  0  0
 13 49  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  1  0  0  0
 15 17  1  0  0  0  0
 15 50  1  0  0  0  0
 15 51  1  0  0  0  0
 16 52  1  0  0  0  0
 16 53  1  0  0  0  0
 17 54  1  0  0  0  0
 17 55  1  0  0  0  0
 18 23  1  0  0  0  0
 18 56  1  0  0  0  0
 18 57  1  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  6  0  0  0
 19 58  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 21 23  2  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 23 64  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 24 67  1  0  0  0  0
 25 27  1  0  0  0  0
 25 68  1  0  0  0  0
 25 69  1  0  0  0  0
 26 27  1  0  0  0  0
 26 70  1  0  0  0  0
 26 71  1  0  0  0  0
 27 72  1  0  0  0  0
 28 30  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
 29 75  1  0  0  0  0
 29 76  1  0  0  0  0
 29 77  1  0  0  0  0
 30 31  1  0  0  0  0
 30 78  1  0  0  0  0
 30 79  1  0  0  0  0
 31 34  1  0  0  0  0
 31 80  1  0  0  0  0
 31 81  1  0  0  0  0
 32 35  2  0  0  0  0
 32 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 34 82  1  0  0  0  0
 35 39  1  0  0  0  0
 35 83  1  0  0  0  0
 36 40  2  0  0  0  0
 36 84  1  0  0  0  0
 37 85  1  0  0  0  0
 37 86  1  0  0  0  0
 37 87  1  0  0  0  0
 38 88  1  0  0  0  0
 38 89  1  0  0  0  0
 38 90  1  0  0  0  0
 39 41  2  0  0  0  0
 39 91  1  0  0  0  0
 40 41  1  0  0  0  0
 40 92  1  0  0  0  0
 42 96  1  0  0  0  0
 42 97  1  0  0  0  0
 42 98  1  0  0  0  0
 43 93  1  0  0  0  0
 43 94  1  0  0  0  0
 43 95  1  0  0  0  0
M  CHG  1   2  -1
M  END
> <PUBCHEM_COMPOUND_CID>
57376888

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1130

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/OABAAAAAAAAAAAAAAAAAAYAAAAAwYMEAAAAAAGCBAAAAHgQAQAAADyjBUAQyyYMAAAKIAiRCWHDCABAhAgAIiBgIZIgIICLAkZGEIAhghgDIyAcQgMAPgAQAAAAAAACQCAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N-[4-(dimethylsulfamoyl)phenyl]carbamate

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N-[4-(dimethylsulfamoyl)phenyl]carbamate

> <PUBCHEM_IUPAC_NAME>
N-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N-[4-(dimethylsulfamoyl)phenyl]carbamate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N-[4-(dimethylsulfamoyl)phenyl]carbamate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N-[4-(dimethylsulfamoyl)phenyl]carbamate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C36H56N2O4S/c1-24(2)9-8-10-25(3)31-17-18-32-30-16-11-26-23-28(19-21-35(26,4)33(30)20-22-36(31,32)5)38(34(39)40)27-12-14-29(15-13-27)43(41,42)37(6)7/h11-15,24-25,28,30-33H,8-10,16-23H2,1-7H3,(H,39,40)/p-1/t25-,28?,30+,31-,32+,33+,35+,36-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KLHQRCRPHYRBJK-QPPRBHBLSA-M

> <PUBCHEM_XLOGP3_AA>
10.2

> <PUBCHEM_EXACT_MASS>
611.388

> <PUBCHEM_MOLECULAR_FORMULA>
C36H55N2O4S-

> <PUBCHEM_MOLECULAR_WEIGHT>
611.906

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)N(C5=CC=C(C=C5)S(=O)(=O)N(C)C)C(=O)[O-])C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCC(C4)N(C5=CC=C(C=C5)S(=O)(=O)N(C)C)C(=O)[O-])C)C

> <PUBCHEM_CACTVS_TPSA>
89.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
611.388

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
43

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  45  5
11  46  6
12  47  6
14  24  5
19  29  6
32  35  8
32  36  8
35  39  8
36  40  8
39  41  8
40  41  8
27  6  3
8  20  5
9  44  6

$$$$
102308682
  -OEChem-03091715332D

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   11.8092   -2.7038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2003   -2.0079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0913    1.5455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0611    1.4181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4411    2.0381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8211    1.4181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2804   -0.0580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4823   -0.0426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6955   -3.2712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4268   -0.0936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8116    0.5312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1868   -0.0840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4583   -3.1561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2566   -3.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7198   -0.4673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6971    1.2599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2903    1.7922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9148   -2.7576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5687    2.0036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9666    3.4497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3734    2.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9862    2.4166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   16.6904    3.5254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9156   -3.1010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7127   -3.1040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3827    3.5864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8615    4.3209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1270    4.7997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0700    5.1452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1944    5.1926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1470    4.3170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8523   -1.6508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0552   -1.6478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1026   -2.9606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9348   -4.0316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 27  1  1  1  0  0  0
  1 32  1  0  0  0  0
  2 32  2  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  4 38  2  0  0  0  0
  5 39  2  0  0  0  0
  6 37  1  0  0  0  0
  6 39  1  0  0  0  0
  6 90  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  1  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 40  1  6  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 41  1  1  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 42  1  6  0  0  0
 11 16  1  0  0  0  0
 11 18  1  0  0  0  0
 11 43  1  6  0  0  0
 12 15  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 23  1  1  0  0  0
 14 16  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 17 22  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 18 26  1  0  0  0  0
 18 28  1  6  0  0  0
 18 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 22  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 27  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 25 27  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 29  1  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 27 70  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 29 30  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 30 31  1  0  0  0  0
 30 76  1  0  0  0  0
 30 77  1  0  0  0  0
 31 34  1  0  0  0  0
 31 35  1  0  0  0  0
 31 78  1  0  0  0  0
 32 33  1  0  0  0  0
 33 36  1  0  0  0  0
 33 79  1  0  0  0  0
 33 80  1  0  0  0  0
 34 81  1  0  0  0  0
 34 82  1  0  0  0  0
 34 83  1  0  0  0  0
 35 84  1  0  0  0  0
 35 85  1  0  0  0  0
 35 86  1  0  0  0  0
 36 37  1  0  0  0  0
 36 87  1  0  0  0  0
 36 88  1  0  0  0  0
 37 38  1  0  0  0  0
 37 89  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
102308682

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
989

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+OAAAAAAAAAAAAAAAAAAAAeIAAAAwYIAAAAAAAGCAAAAAHgAQAAAADzzhgAYCCALABACIAiDSGAAAAAAgAAAACIGIAAkCABIAgSAPAAAE1gAYAAOs5vgPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-(2,5-dioxooxazolidin-4-yl)propanoate

> <PUBCHEM_IUPAC_CAS_NAME>
3-(2,5-dioxo-4-oxazolidinyl)propanoic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-(2,5-dioxo-1,3-oxazolidin-4-yl)propanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-[2,5-bis(oxidanylidene)-1,3-oxazolidin-4-yl]propanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(2,5-diketooxazolidin-4-yl)propionic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C33H51NO5/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(15-17-32(22,4)27(24)16-18-33(25,26)5)38-29(35)14-13-28-30(36)39-31(37)34-28/h9,20-21,23-28H,6-8,10-19H2,1-5H3,(H,34,37)/t21-,23+,24+,25-,26+,27+,28?,32+,33-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RYGJOOIYKNFXSY-GSYNRCMOSA-N

> <PUBCHEM_XLOGP3_AA>
8.7

> <PUBCHEM_EXACT_MASS>
541.377

> <PUBCHEM_MOLECULAR_FORMULA>
C33H51NO5

> <PUBCHEM_MOLECULAR_WEIGHT>
541.773

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CCC5C(=O)OC(=O)N5)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)CCC5C(=O)OC(=O)N5)C)C

> <PUBCHEM_CACTVS_TPSA>
81.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
541.377

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
27  1  5
10  42  6
11  43  6
13  23  5
18  28  6
37  36  3
7  19  5
8  40  6
9  41  5

$$$$
102231031
  -OEChem-03091715332D

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    6.3980   -1.2504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7536    3.2633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9199   -2.0674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6086   -2.4686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1539    4.5495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2784    4.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2310    3.7214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4667    2.9907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9455    3.7252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2110    4.2040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3867   -0.9757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  0  0  0  0
  2 39  1  0  0  0  0
  3 40  1  0  0  0  0
  4 41  1  0  0  0  0
  5 27  1  0  0  0  0
  5 32  1  0  0  0  0
 27  6  1  1  0  0  0
  6 78  1  0  0  0  0
  7 34  1  0  0  0  0
  7 37  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 20  1  1  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 43  1  6  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
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 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
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 13 16  1  0  0  0  0
 13 47  1  0  0  0  0
 13 48  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  1  0  0  0
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 15 49  1  0  0  0  0
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 16 52  1  0  0  0  0
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 17 54  1  0  0  0  0
 18 23  1  0  0  0  0
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 19 28  1  0  0  0  0
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 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 21 23  2  0  0  0  0
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 22 26  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 25 27  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 26 27  1  0  0  0  0
 26 69  1  0  0  0  0
 26 70  1  0  0  0  0
 28 30  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 30 31  1  0  0  0  0
 30 76  1  0  0  0  0
 30 77  1  0  0  0  0
 31 33  1  0  0  0  0
 31 79  1  0  0  0  0
 31 80  1  0  0  0  0
 32 34  1  0  0  0  0
 32 81  1  0  0  0  0
 32 82  1  0  0  0  0
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 34 84  1  0  0  0  0
 34 85  1  0  0  0  0
 35 89  1  0  0  0  0
 35 90  1  0  0  0  0
 35 91  1  0  0  0  0
 36 86  1  0  0  0  0
 36 87  1  0  0  0  0
 36 88  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 38 41  1  0  0  0  0
 39 40  2  0  0  0  0
 40 42  1  0  0  0  0
 41 42  2  0  0  0  0
 42 92  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
102231031

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
947

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8McAAAAAAAAAAAAAAAAAAAYAAAAAwYMEAAAAAAGCBAAAAGwAACAAADwSgkAoyDoAABgCAAiBCAAACCAAgIAAAiAAECIgdJiKEMRqCeCCkwBEOqAeAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3R,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-3-[2-(2,3,5,6-tetrafluorophenoxy)ethoxy]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-[2-(2,3,5,6-tetrafluorophenoxy)ethoxy]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-[2-(2,3,5,6-tetrafluorophenoxy)ethoxy]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-[2-[2,3,5,6-tetrakis(fluoranyl)phenoxy]ethoxy]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3R,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-3-[2-(2,3,5,6-tetrafluorophenoxy)ethoxy]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C35H50F4O3/c1-21(2)7-6-8-22(3)25-11-12-26-24-10-9-23-20-35(40,16-15-33(23,4)27(24)13-14-34(25,26)5)42-18-17-41-32-30(38)28(36)19-29(37)31(32)39/h9,19,21-22,24-27,40H,6-8,10-18,20H2,1-5H3/t22-,24+,25-,26+,27+,33+,34-,35-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HDMGVVOEDGORJH-FBLPREAVSA-N

> <PUBCHEM_XLOGP3_AA>
10.4

> <PUBCHEM_EXACT_MASS>
594.37

> <PUBCHEM_MOLECULAR_FORMULA>
C35H50F4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
594.776

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)(O)OCCOC5=C(C(=CC(=C5F)F)F)F)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@](C4)(O)OCCOC5=C(C(=CC(=C5F)F)F)F)C)C

> <PUBCHEM_CACTVS_TPSA>
38.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
594.37

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
42

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  44  5
11  45  6
12  46  6
14  24  5
19  29  6
37  38  8
37  39  8
38  41  8
39  40  8
40  42  8
41  42  8
27  6  5
8  20  5
9  43  6

$$$$
101916954
  -OEChem-03091715332D

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 49114  1  0  0  0  0
 49115  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101916954

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1150

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
18

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OAAAAAAAAAAAAAAAAAAAAYAAAAAwYMEAAAAAAGCBAAAAGgAAAAAADxSgmAIyDoAABACIAiDSCAACCAAkIAAIiAEGCMgMJjKENRqCOSCkwBEIqYeI7PzPoAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
4-[6-(2-methyl-1-oxoprop-2-enoxy)hexoxy]benzoic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(6-methacryloyloxyhexoxy)benzoic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C44H66O5/c1-30(2)13-12-14-32(5)38-21-22-39-37-20-17-34-29-36(23-25-43(34,6)40(37)24-26-44(38,39)7)49-42(46)33-15-18-35(19-16-33)47-27-10-8-9-11-28-48-41(45)31(3)4/h15-19,30,32,36-40H,3,8-14,20-29H2,1-2,4-7H3/t32-,36+,37+,38-,39+,40+,43+,44-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DXWMDJSAAMDZLM-BXGRMSNZSA-N

> <PUBCHEM_XLOGP3_AA>
13

> <PUBCHEM_EXACT_MASS>
674.491

> <PUBCHEM_MOLECULAR_FORMULA>
C44H66O5

> <PUBCHEM_MOLECULAR_WEIGHT>
675.007

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C5=CC=C(C=C5)OCCCCCCOC(=O)C(=C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C5=CC=C(C=C5)OCCCCCCOC(=O)C(=C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
61.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
674.491

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
49

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
26  1  5
10  53  6
12  22  5
17  27  6
34  35  8
34  36  8
35  37  8
36  38  8
37  39  8
38  39  8
6  18  5
7  50  6
8  51  5
9  52  6

$$$$
101695175
  -OEChem-03091715332D

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 26 28  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 28  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 28 71  1  0  0  0  0
 29 75  1  0  0  0  0
 29 76  1  0  0  0  0
 29 77  1  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101695175

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
693

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAGAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-2-[(1S,2S)-2-isopropyl-3-methyl-cyclopropyl]-1-methyl-ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-1-[(1S,3S)-2-methyl-3-propan-2-ylcyclopropyl]propan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-1-[(1S,3S)-2-methyl-3-propan-2-ylcyclopropyl]propan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-1-[(1S,3S)-2-methyl-3-propan-2-yl-cyclopropyl]propan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-2-[(1S,2S)-2-isopropyl-3-methyl-cyclopropyl]-1-methyl-ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H48O/c1-17(2)27-19(4)23(27)15-18(3)24-9-10-25-22-8-7-20-16-21(30)11-13-28(20,5)26(22)12-14-29(24,25)6/h7,17-19,21-27,30H,8-16H2,1-6H3/t18-,19?,21+,22+,23+,24-,25+,26+,27+,28+,29-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GOZWAAJAKSAXBZ-WYFZHECSSA-N

> <PUBCHEM_XLOGP3_AA>
8.5

> <PUBCHEM_EXACT_MASS>
412.371

> <PUBCHEM_MOLECULAR_FORMULA>
C29H48O

> <PUBCHEM_MOLECULAR_WEIGHT>
412.702

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(C1C(C)C)CC(C)C2CCC3C2(CCC4C3CC=C5C4(CCC(C5)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1[C@@H]([C@H]1C(C)C)C[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
412.371

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
28  1  5
10  23  6
11  16  5
12  24  5
14  21  6
15  25  3
2  18  5
3  31  6
4  32  6
5  33  5
6  34  6

$$$$
101025505
  -OEChem-03091715332D

 95 98  0     1  0  0  0  0  0999 V2000
    7.7304   -3.5056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8702   -2.0023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -2.4856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1343   -2.9956    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   13.1235   -0.4533    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1235   -1.4533    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2574   -1.9533    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3914   -1.4533    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0697   -0.1486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2574    0.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4814   -1.9602    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0697   -1.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3914   -0.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6533   -0.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2735   -2.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3804    0.8019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1235    0.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4734   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5546   -1.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3755   -3.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4891   -0.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5380   -3.5515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6067   -1.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3589    1.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5983   -3.0090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7125    1.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6695    1.9587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6480    2.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9587    3.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8663   -3.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9984   -3.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9372    3.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2908    3.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2702   -2.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6309   -3.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6376   -2.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -2.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2134   -2.2985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9968   -2.3726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1275   -1.0283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9094   -0.0167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6560    0.5216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8589    0.5216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8187   -2.3250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6071   -2.0673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1794    0.1293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7808   -0.5610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1142   -1.3680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1142   -0.5386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4915   -3.5752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8827   -2.8793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7737    0.6741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7435    0.5467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1235    1.1667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5035    0.5467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9628   -0.9294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1647   -0.9140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3779   -4.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1091   -0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4939   -0.3402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8692   -0.9554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1407   -4.0274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9389   -4.0244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4022   -1.3387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9950   -2.0254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3794    0.3885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9727    0.9208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5971   -3.6290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1740    1.9603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2984    2.0077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2510    1.1322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6490    2.5783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0557    2.0460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6686    1.5452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2618    2.0776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3520    2.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5980   -3.9724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3950   -3.9754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0651    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5439    3.4495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8093    3.9283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7523    4.2738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8768    4.3212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8294    3.4457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6705   -2.0189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8735   -2.0158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0952   -3.5476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3188   -4.3955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1667   -4.1718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1733   -2.4436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9497   -1.5958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1018   -1.8195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0019   -3.4624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7989   -3.4654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 25  1  1  1  0  0  0
  1 30  1  0  0  0  0
  2 30  2  0  0  0  0
  3 37  1  0  0  0  0
  3 95  1  0  0  0  0
  4 31  1  0  0  0  0
  4 34  1  0  0  0  0
  4 35  1  0  0  0  0
  4 36  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  1  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 38  1  6  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 39  1  1  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 40  1  6  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 41  1  6  0  0  0
 10 13  1  0  0  0  0
 10 42  1  0  0  0  0
 10 43  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 21  1  1  0  0  0
 12 14  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 14 48  1  0  0  0  0
 14 49  1  0  0  0  0
 15 20  1  0  0  0  0
 15 50  1  0  0  0  0
 15 51  1  0  0  0  0
 16 24  1  0  0  0  0
 16 26  1  6  0  0  0
 16 52  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 17 55  1  0  0  0  0
 18 20  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 22 25  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 23 25  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 24 27  1  0  0  0  0
 24 66  1  0  0  0  0
 24 67  1  0  0  0  0
 25 68  1  0  0  0  0
 26 69  1  0  0  0  0
 26 70  1  0  0  0  0
 26 71  1  0  0  0  0
 27 28  1  0  0  0  0
 27 72  1  0  0  0  0
 27 73  1  0  0  0  0
 28 29  1  0  0  0  0
 28 74  1  0  0  0  0
 28 75  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 29 76  1  0  0  0  0
 30 31  1  0  0  0  0
 31 77  1  0  0  0  0
 31 78  1  0  0  0  0
 32 79  1  0  0  0  0
 32 80  1  0  0  0  0
 32 81  1  0  0  0  0
 33 82  1  0  0  0  0
 33 83  1  0  0  0  0
 33 84  1  0  0  0  0
 34 37  1  0  0  0  0
 34 85  1  0  0  0  0
 34 86  1  0  0  0  0
 35 87  1  0  0  0  0
 35 88  1  0  0  0  0
 35 89  1  0  0  0  0
 36 90  1  0  0  0  0
 36 91  1  0  0  0  0
 36 92  1  0  0  0  0
 37 93  1  0  0  0  0
 37 94  1  0  0  0  0
M  CHG  1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
101025505

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
833

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAHgAACAAADxThgAYCCAMABgCIAiDSCAAAAAAgAAAACACIAAgCEAIAASADAAAEwACYAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxo-ethyl]-(2-hydroxyethyl)-dimethyl-ammonium

> <PUBCHEM_IUPAC_CAS_NAME>
[2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]-(2-hydroxyethyl)-dimethylammonium

> <PUBCHEM_IUPAC_NAME>
[2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]-(2-hydroxyethyl)-dimethylazanium

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxidanylidene-ethyl]-(2-hydroxyethyl)-dimethyl-azanium

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-keto-ethyl]-(2-hydroxyethyl)-dimethyl-ammonium

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C33H58NO3/c1-23(2)9-8-10-24(3)28-13-14-29-27-12-11-25-21-26(37-31(36)22-34(6,7)19-20-35)15-17-32(25,4)30(27)16-18-33(28,29)5/h11,23-24,26-30,35H,8-10,12-22H2,1-7H3/q+1/t24-,26+,27+,28-,29+,30+,32+,33-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OCKRSZGNEYBESZ-FLFWOSPYSA-N

> <PUBCHEM_XLOGP3_AA>
8.5

> <PUBCHEM_EXACT_MASS>
516.442

> <PUBCHEM_MOLECULAR_FORMULA>
C33H58NO3+

> <PUBCHEM_MOLECULAR_WEIGHT>
516.831

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C[N+](C)(C)CCO)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C[N+](C)(C)CCO)C)C

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
516.442

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
25  1  5
11  21  5
16  26  6
5  17  5
6  38  6
7  39  5
8  40  6
9  41  6

$$$$
71748936
  -OEChem-03091715332D

 75 78  0     1  0  0  0  0  0999 V2000
   10.8321   -0.6998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -4.4693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -1.4170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -2.4170    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -2.9170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -2.4170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750   -1.1122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -2.9238    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -2.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -1.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -1.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -3.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857   -0.1617    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -0.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -3.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -2.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -4.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -1.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -4.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    0.0445    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4120   -2.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -3.9727    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5179    0.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    0.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7855    1.9455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0962    2.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0630    3.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0467    2.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -3.2622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -3.3363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -1.9920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7148   -0.9804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613   -0.4420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643   -0.4420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -3.2886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -3.0309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847   -0.8344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -1.5246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -2.3317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -1.5023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -4.5389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -3.8430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783    0.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488   -0.4170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.2030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088   -0.4170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -1.8931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -1.8777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -5.1062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -1.9286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993   -1.3039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -1.9191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -4.9911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -4.9880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9716   -0.5448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -2.3024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -2.9891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -4.5927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    0.9966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    1.0440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    0.1685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0642    0.8024    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    9.8856    1.1876    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   11.4387   -0.5720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.1572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3749    1.7529    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   10.1962    2.1381    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   10.5069    3.0887    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   11.0425    4.5152    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   10.4434    3.8749    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   11.6827    3.9161    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   12.6360    2.3928    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   12.0673    1.9657    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   12.2393    3.1747    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 65  1  0  0  0  0
 23  2  1  1  0  0  0
  2 66  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 30  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 31  1  1  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 32  1  6  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 33  1  6  0  0  0
  8 11  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  1  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 18  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 21  1  0  0  0  0
 14 24  1  6  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 22  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 23  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 25  1  0  0  0  0
 21 56  1  0  0  0  0
 22 23  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 23 59  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 26  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 26 27  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
M  ISO  8  63   2  64   2  67   2  68   2  69   2  70   2  71   2  72   2
M  ISO  3  73   2  74   2  75   2
M  END
> <PUBCHEM_COMPOUND_CID>
71748936

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
624

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(1S)-3,3,4,4,5,6,6,6-octadeuterio-2-hydroxy-1-methyl-5-(trideuteriomethyl)hexyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S)-4,4,5,5,6,7,7,7-octadeuterio-3-hydroxy-6-(trideuteriomethyl)heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S)-4,4,5,5,6,7,7,7-octadeuterio-3-hydroxy-6-(trideuteriomethyl)heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S)-4,4,5,5,6,7,7,7-octadeuterio-3-oxidanyl-6-(trideuteriomethyl)heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(1S)-3,3,4,4,5,6,6,6-octadeuterio-2-hydroxy-1-methyl-5-(trideuteriomethyl)hexyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O2/c1-17(2)6-11-25(29)18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-25,28-29H,6,8-16H2,1-5H3/t18-,20-,21-,22+,23-,24-,25?,26-,27+/m0/s1/i1D3,2D3,6D2,11D2,17D

> <PUBCHEM_IUPAC_INCHIKEY>
RZPAXNJLEKLXNO-LGEIKLCLSA-N

> <PUBCHEM_XLOGP3_AA>
7

> <PUBCHEM_EXACT_MASS>
413.419

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O2

> <PUBCHEM_MOLECULAR_WEIGHT>
413.73

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCC(C(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
[2H]C([2H])([2H])C([2H])(C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])C([C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
413.419

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
11

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
21  1  3
14  24  6
23  2  5
3  15  5
4  30  6
5  31  5
6  32  6
7  33  6
9  19  5

$$$$
71314392
  -OEChem-03091715332D

 93 96  0     1  0  0  0  0  0999 V2000
    3.7282   -1.8678    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    4.5923   -2.3712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9854    0.6811    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9854   -0.3189    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1193   -0.8189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2533   -0.3189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3433   -0.8257    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9316    0.9859    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1193    1.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2533    0.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9316   -0.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5152    0.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1354   -1.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3353   -1.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9854    1.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4165   -0.2616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2374   -2.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3510    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2422    1.9364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3998   -2.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4686   -0.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4602   -1.8745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5744    2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2207    2.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8886    1.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -1.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8671    1.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2248   -2.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2315   -1.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3608   -2.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3674   -0.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5349    0.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9079   -0.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2792    1.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0753   -1.1641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8587   -1.2382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9894    0.1061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5441    1.0821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5179    1.6561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7208    1.6561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0413    1.2638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6427    0.5735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6805   -1.1905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4690   -0.9328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9761   -0.2336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7445   -1.7449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8247    0.2050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2398   -3.0081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9710    0.1695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3558    0.7943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7310    0.1791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0026   -2.8930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8008   -2.8899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2640   -0.2043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8569   -0.8909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4590   -2.4945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0359    3.0948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1603    3.1422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1129    2.2666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4134    2.7319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3622    1.0707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1199    0.8231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6795    0.0353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8317   -0.1884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8250   -1.9165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0487   -2.7643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8965   -2.5407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -0.3254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.5491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -1.3969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0735    0.4462    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   15.1392   -0.6429    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   15.4832    0.1637    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   14.3327   -0.2989    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   15.7407    1.9421    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   14.8652    1.9895    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   15.8262    1.2361    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 26  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
 22  2  1  1  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 36  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 37  1  1  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 38  1  6  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  1  0  0  0
  8 12  1  0  0  0  0
  8 19  1  1  0  0  0
  8 39  1  0  0  0  0
  9 10  1  0  0  0  0
  9 40  1  0  0  0  0
  9 41  1  0  0  0  0
 10 42  1  0  0  0  0
 10 43  1  0  0  0  0
 11 12  1  0  0  0  0
 11 44  1  0  0  0  0
 11 45  1  0  0  0  0
 12 46  1  0  0  0  0
 12 47  1  0  0  0  0
 13 17  1  0  0  0  0
 13 48  1  0  0  0  0
 13 49  1  0  0  0  0
 14 17  2  0  0  0  0
 14 20  1  0  0  0  0
 15 50  1  0  0  0  0
 15 51  1  0  0  0  0
 15 52  1  0  0  0  0
 16 21  1  0  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 17 55  1  0  0  0  0
 18 56  1  0  0  0  0
 18 57  1  0  0  0  0
 18 58  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  2  0  0  0  0
 20 22  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 21 22  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
 22 63  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 24 25  1  0  0  0  0
 24 67  1  0  0  0  0
 25 27  1  0  0  0  0
 25 68  1  0  0  0  0
 25 69  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 27 33  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 28 77  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 29 76  1  0  0  0  0
 30 84  1  0  0  0  0
 30 85  1  0  0  0  0
 30 86  1  0  0  0  0
 31 81  1  0  0  0  0
 31 82  1  0  0  0  0
 31 83  1  0  0  0  0
 32 78  1  0  0  0  0
 32 79  1  0  0  0  0
 32 80  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 87  1  0  0  0  0
 34 88  1  0  0  0  0
 34 89  1  0  0  0  0
 34 90  1  0  0  0  0
 35 91  1  0  0  0  0
 35 92  1  0  0  0  0
 35 93  1  0  0  0  0
M  ISO  7  87   2  88   2  89   2  90   2  91   2  92   2  93   2
M  END
> <PUBCHEM_COMPOUND_CID>
71314392

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
829

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8IAgAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGhAAAEAADxSgoAJCAAAAAAGAAiBCAAAAAAAgAAAACAAAAAgAAAIAAQAAAAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
tert-butyl-[[(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(Z)-5,6,6,6-tetradeuterio-1-methyl-5-(trideuteriomethyl)hex-1-enyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethyl-silane

> <PUBCHEM_IUPAC_CAS_NAME>
tert-butyl-[[(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(Z)-6,7,7,7-tetradeuterio-6-(trideuteriomethyl)hept-2-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane

> <PUBCHEM_IUPAC_NAME>
tert-butyl-[[(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(Z)-6,7,7,7-tetradeuterio-6-(trideuteriomethyl)hept-2-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
tert-butyl-[[(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(Z)-6,7,7,7-tetradeuterio-6-(trideuteriomethyl)hept-2-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethyl-silane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
tert-butyl-[[(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(Z)-5,6,6,6-tetradeuterio-1-methyl-5-(trideuteriomethyl)hex-1-enyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethyl-silane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C33H58OSi/c1-23(2)12-11-13-24(3)28-16-17-29-27-15-14-25-22-26(34-35(9,10)31(4,5)6)18-20-32(25,7)30(27)19-21-33(28,29)8/h13-14,23,26-30H,11-12,15-22H2,1-10H3/b24-13-/t26-,27-,28+,29-,30-,32-,33+/m0/s1/i1D3,2D3,23D

> <PUBCHEM_IUPAC_INCHIKEY>
NRNJQXSSKFRUBY-HPGMEQNESA-N

> <PUBCHEM_EXACT_MASS>
505.47

> <PUBCHEM_MOLECULAR_FORMULA>
C33H58OSi

> <PUBCHEM_MOLECULAR_WEIGHT>
505.954

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCC=C(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O[Si](C)(C)C(C)(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
[2H]C([2H])([2H])C([2H])(CC/C=C(/C)\[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[Si](C)(C)C(C)(C)C)C)C)C([2H])([2H])[2H]

> <PUBCHEM_CACTVS_TPSA>
9.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
505.47

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
7

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
22  2  5
3  15  5
4  36  6
5  37  5
6  38  6
7  18  5
8  19  5

$$$$
71110855
  -OEChem-03091715332D

 92 95  0     1  0  0  0  0  0999 V2000
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    6.3359   -1.8727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.3694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.8593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5892   -0.3237    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5892   -1.3237    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7232   -1.8237    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8571   -1.3237    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5354   -0.0190    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7232    0.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9472   -1.8305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5354   -1.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8571   -0.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1190   -0.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7392   -2.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8461    0.9316    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.9391   -2.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0203   -1.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8412   -3.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9548   -0.8306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0037   -3.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0724   -1.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8246    1.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0641   -2.8794    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.1782    1.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1352    2.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1138    2.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4244    3.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3320   -2.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4029    3.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7566    3.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -2.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -1.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6791   -2.1689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4625   -2.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5933   -0.8987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3751    0.1129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1217    0.6513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3246    0.6513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0728   -1.9376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6451    0.2589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0003   -2.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2033   -2.3895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3317   -3.8361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1287   -3.8392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3079   -3.8941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4918   -1.8617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2518   -1.8570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  1 30  1  0  0  0  0
  2 30  2  0  0  0  0
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  3 82  1  0  0  0  0
  4 34  1  0  0  0  0
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 36 92  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71110855

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
791

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAHgAQAAAADxThgAYCCAPABACIAiBCGAAAAAAgAAAACIAIAAkAQAIAAQAYAAAE1gAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-(dimethylamino)ethyl]carbamate

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(dimethylamino)ethyl]carbamic acid [(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-(dimethylamino)ethyl]carbamate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-(dimethylamino)ethyl]carbamate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(dimethylamino)ethyl]carbamic acid [(8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C32H56N2O2/c1-22(2)9-8-10-23(3)27-13-14-28-26-12-11-24-21-25(36-30(35)33-19-20-34(6)7)15-17-31(24,4)29(26)16-18-32(27,28)5/h11,22-23,25-29H,8-10,12-21H2,1-7H3,(H,33,35)/t23-,25?,26+,27-,28+,29+,31+,32-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HIHOWBSBBDRPDW-MTIZRNOUSA-N

> <PUBCHEM_XLOGP3_AA>
9

> <PUBCHEM_EXACT_MASS>
500.434

> <PUBCHEM_MOLECULAR_FORMULA>
C32H56N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
500.812

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)NCCN(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCC(C4)OC(=O)NCCN(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
41.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
500.434

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
25  1  3
11  21  5
16  26  6
5  17  5
6  37  6
7  38  5
8  39  6
9  40  6

$$$$
12050695
  -OEChem-03091715332D

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    4.1324   -2.1926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3353   -2.1895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -2.1236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2402   -4.1603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4643   -2.3472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4802   -4.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -3.1951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 26  1  1  1  0  0  0
  1 31  1  0  0  0  0
  2 31  2  0  0  0  0
  3 36  1  0  0  0  0
  3 37  1  0  0  0  0
  4 36  2  0  0  0  0
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  5 39  1  0  0  0  0
  5 40  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
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  6 18  1  1  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 41  1  6  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 42  1  1  0  0  0
  9 12  1  0  0  0  0
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  9 43  1  6  0  0  0
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 13 48  1  0  0  0  0
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 14 50  1  0  0  0  0
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 16 21  1  0  0  0  0
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 17 25  1  0  0  0  0
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 23 26  1  0  0  0  0
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 24 26  1  0  0  0  0
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 24 68  1  0  0  0  0
 25 28  1  0  0  0  0
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 25 70  1  0  0  0  0
 26 71  1  0  0  0  0
 27 72  1  0  0  0  0
 27 73  1  0  0  0  0
 27 74  1  0  0  0  0
 28 29  1  0  0  0  0
 28 75  1  0  0  0  0
 28 76  1  0  0  0  0
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 29 77  1  0  0  0  0
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 30 32  1  0  0  0  0
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 31 34  1  0  0  0  0
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 35 36  1  0  0  0  0
 35 88  1  0  0  0  0
 35 89  1  0  0  0  0
 37 38  1  0  0  0  0
 37 90  1  0  0  0  0
 37 91  1  0  0  0  0
 38 92  1  0  0  0  0
 38 93  1  0  0  0  0
 39 94  1  0  0  0  0
 39 97  1  0  0  0  0
 39 99  1  0  0  0  0
 40 95  1  0  0  0  0
 40 96  1  0  0  0  0
 40 98  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12050695

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
911

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAHgAAAAAADxThgAYCCAMABACIAiDSCAAAAAAgAAAACAEIAAgCABIAAQADAAAEwAAYAAPDwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
O1-[2-(dimethylamino)ethyl] O4-[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanedioate

> <PUBCHEM_IUPAC_CAS_NAME>
butanedioic acid O1-[2-(dimethylamino)ethyl] ester O4-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
1-O-[2-(dimethylamino)ethyl] 4-O-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanedioate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
O1-[2-(dimethylamino)ethyl] O4-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanedioate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
succinic acid O1-[2-(dimethylamino)ethyl] ester O4-[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C35H59NO4/c1-24(2)9-8-10-25(3)29-13-14-30-28-12-11-26-23-27(17-19-34(26,4)31(28)18-20-35(29,30)5)40-33(38)16-15-32(37)39-22-21-36(6)7/h11,24-25,27-31H,8-10,12-23H2,1-7H3/t25-,27+,28+,29-,30+,31+,34+,35-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IZZPVNBZSGTVFV-FWJKXKDPSA-N

> <PUBCHEM_XLOGP3_AA>
8.9

> <PUBCHEM_EXACT_MASS>
557.444

> <PUBCHEM_MOLECULAR_FORMULA>
C35H59NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
557.86

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CCC(=O)OCCN(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)CCC(=O)OCCN(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
55.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
557.444

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
26  1  5
10  44  6
12  22  5
17  27  6
6  18  5
7  41  6
8  42  5
9  43  6

$$$$
10745024
  -OEChem-03091715332D

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  2 30  2  0  0  0  0
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 27 28  1  0  0  0  0
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 35 90  1  0  0  0  0
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 37 92  1  0  0  0  0
 38 39  1  0  0  0  0
 38 94  1  0  0  0  0
 39 95  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10745024

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
904

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICCAAABgCIAijSiAAAAAAgAAAICAEAAEgAFBIAAQACUAAEwAAIEYOI7PxPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-5-hydroxy-8-oxo-oct-6-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-5-hydroxy-8-oxo-6-octenoic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-5-hydroxy-8-oxooct-6-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-5-oxidanyl-8-oxidanylidene-oct-6-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-5-hydroxy-8-keto-oct-6-enoic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C35H56O4/c1-24(2)9-6-10-25(3)30-16-17-31-29-15-14-26-23-28(39-33(38)13-7-11-27(37)12-8-22-36)18-20-34(26,4)32(29)19-21-35(30,31)5/h8,12,14,22,24-25,27-32,37H,6-7,9-11,13,15-21,23H2,1-5H3/b12-8+/t25-,27?,28+,29+,30-,31+,32+,34+,35-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LBPQSUSJCAJGNY-LMUNAPGKSA-N

> <PUBCHEM_XLOGP3_AA>
8.9

> <PUBCHEM_EXACT_MASS>
540.418

> <PUBCHEM_MOLECULAR_FORMULA>
C35H56O4

> <PUBCHEM_MOLECULAR_WEIGHT>
540.829

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CCCC(C=CC=O)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)CCCC(/C=C/C=O)O)C)C

> <PUBCHEM_CACTVS_TPSA>
63.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
540.418

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
25  1  5
11  21  5
16  26  6
36  91  3
5  17  5
6  40  6
7  41  5
8  42  6
9  43  6

$$$$
102064300
  -OEChem-03091715332D

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 27 71  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
 29 30  1  0  0  0  0
 29 75  1  0  0  0  0
 29 76  1  0  0  0  0
 30 31  1  0  0  0  0
 30 77  1  0  0  0  0
 30 78  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 31 79  1  0  0  0  0
 33 80  1  0  0  0  0
 33 81  1  0  0  0  0
 33 82  1  0  0  0  0
 34 83  1  0  0  0  0
 34 84  1  0  0  0  0
 34 85  1  0  0  0  0
 35 36  1  0  0  0  0
 35 87  1  0  0  0  0
 35 88  1  0  0  0  0
 36 89  1  0  0  0  0
 36 90  1  0  0  0  0
 37 38  1  0  0  0  0
 37 91  1  0  0  0  0
 37 92  1  0  0  0  0
 38 93  1  0  0  0  0
 38 94  1  0  0  0  0
 39 40  1  0  0  0  0
 39 95  1  0  0  0  0
 39 96  1  0  0  0  0
 40 97  1  0  0  0  0
 40 98  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
102064300

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
848

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+OABAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAHgQQAAAADxTlwAaCCALABASIAiBCGAAAAAAgAAAACIAIAAkDAAIAAQALAAAE1gAaAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-[2-(2-sulfanylethoxy)ethoxy]ethyl]carbamate

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-[2-(2-mercaptoethoxy)ethoxy]ethyl]carbamic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-[2-(2-sulfanylethoxy)ethoxy]ethyl]carbamate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-[2-(2-sulfanylethoxy)ethoxy]ethyl]carbamate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-[2-(2-mercaptoethoxy)ethoxy]ethyl]carbamic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C34H59NO4S/c1-24(2)7-6-8-25(3)29-11-12-30-28-10-9-26-23-27(13-15-33(26,4)31(28)14-16-34(29,30)5)39-32(36)35-17-18-37-19-20-38-21-22-40/h9,24-25,27-31,40H,6-8,10-23H2,1-5H3,(H,35,36)/t25-,27+,28+,29-,30+,31+,33+,34-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CYZVFKVXJVQLTO-DYQRUOQXSA-N

> <PUBCHEM_XLOGP3_AA>
8.9

> <PUBCHEM_EXACT_MASS>
577.416

> <PUBCHEM_MOLECULAR_FORMULA>
C34H59NO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
577.909

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)NCCOCCOCCS)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)NCCOCCOCCS)C)C

> <PUBCHEM_CACTVS_TPSA>
57.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
577.416

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  43  6
11  44  6
13  23  5
18  28  6
27  2  5
7  19  5
8  41  6
9  42  5

$$$$
101210243
  -OEChem-03091715332D

 95 99  0     1  0  0  0  0  0999 V2000
    4.6077   -2.9310    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6038   -3.9310    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2115   -1.4410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3513    0.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6154   -0.9310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -3.9243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6046    1.6113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6046    0.6113    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7386    0.1113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8726    0.6113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5508    1.9160    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7386    2.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9626    0.1044    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5508    0.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8726    1.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1344    1.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8615    2.8665    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6046    2.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9545   -0.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0357    0.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8566   -1.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9703    1.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0191   -1.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0878    0.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8400    3.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0795   -0.9444    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1937    3.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1507    4.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1292    4.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4398    5.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3474   -0.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4795   -1.4344    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.4183    5.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7720    5.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4756   -2.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359   -4.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -5.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038   -4.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6946   -0.2339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4780   -0.3080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6087    1.0363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3905    2.0479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1371    2.5862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3401    2.5862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2998   -0.2604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0882   -0.0027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6605    2.1939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2620    1.5036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5953    0.6966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5953    1.5260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9727   -1.5106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3638   -0.8147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2548    2.7387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2246    2.6113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6046    3.2313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9846    2.6113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4439    1.1352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6458    1.1506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8590   -2.0780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9750    1.7244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3503    1.1092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   16.7430    4.1422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8332    5.0522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4819   -0.8144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5462    4.7796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2335    6.3384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3579    6.3858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3105    5.5103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0250    5.5141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2905    5.9929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6854   -3.0178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0866   -2.3290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0773   -1.2390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6178   -0.3110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678   -5.7397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8617   -6.5443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681   -4.1089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -5.7289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 36  1  0  0  0  0
  2 37  1  0  0  0  0
 27  3  1  1  0  0  0
  3 32  1  0  0  0  0
  4 32  2  0  0  0  0
 33  5  1  6  0  0  0
  5 90  1  0  0  0  0
  5 91  1  0  0  0  0
  6 37  1  0  0  0  0
  6 40  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  1  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 42  1  6  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 43  1  1  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 44  1  6  0  0  0
 11 16  1  0  0  0  0
 11 18  1  0  0  0  0
 11 45  1  6  0  0  0
 12 15  1  0  0  0  0
 12 46  1  0  0  0  0
 12 47  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 23  1  1  0  0  0
 14 16  1  0  0  0  0
 14 48  1  0  0  0  0
 14 49  1  0  0  0  0
 15 50  1  0  0  0  0
 15 51  1  0  0  0  0
 16 52  1  0  0  0  0
 16 53  1  0  0  0  0
 17 22  1  0  0  0  0
 17 54  1  0  0  0  0
 17 55  1  0  0  0  0
 18 26  1  0  0  0  0
 18 28  1  6  0  0  0
 18 56  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 19 59  1  0  0  0  0
 20 22  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 22 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 24 27  1  0  0  0  0
 24 66  1  0  0  0  0
 24 67  1  0  0  0  0
 25 27  1  0  0  0  0
 25 68  1  0  0  0  0
 25 69  1  0  0  0  0
 26 29  1  0  0  0  0
 26 70  1  0  0  0  0
 26 71  1  0  0  0  0
 27 72  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
 28 75  1  0  0  0  0
 29 30  1  0  0  0  0
 29 76  1  0  0  0  0
 29 77  1  0  0  0  0
 30 31  1  0  0  0  0
 30 78  1  0  0  0  0
 30 79  1  0  0  0  0
 31 34  1  0  0  0  0
 31 35  1  0  0  0  0
 31 80  1  0  0  0  0
 32 33  1  0  0  0  0
 33 36  1  0  0  0  0
 33 81  1  0  0  0  0
 34 82  1  0  0  0  0
 34 86  1  0  0  0  0
 34 87  1  0  0  0  0
 35 83  1  0  0  0  0
 35 84  1  0  0  0  0
 35 85  1  0  0  0  0
 36 88  1  0  0  0  0
 36 89  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 92  1  0  0  0  0
 39 41  2  0  0  0  0
 39 93  1  0  0  0  0
 40 41  1  0  0  0  0
 40 94  1  0  0  0  0
 41 95  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101210243

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
926

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/MABgAAAAAAAAAAAAAAAAAYAAAAA8YIEAAAAAAGCBgAAAHgQQAAAADzzl0ga+iZJIFACoAjD3TACG0CAxAiAI2Lm4ZJgKIOLAkZGHIAhk0ADIyAeQwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R)-2-amino-3-(2-pyridyldisulfanyl)propanoate

> <PUBCHEM_IUPAC_CAS_NAME>
(2R)-2-amino-3-(2-pyridinyldisulfanyl)propanoic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R)-2-amino-3-(pyridin-2-yldisulfanyl)propanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R)-2-azanyl-3-(pyridin-2-yldisulfanyl)propanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-2-amino-3-(2-pyridyldisulfanyl)propionic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C35H54N2O2S2/c1-23(2)9-8-10-24(3)28-14-15-29-27-13-12-25-21-26(16-18-34(25,4)30(27)17-19-35(28,29)5)39-33(38)31(36)22-40-41-32-11-6-7-20-37-32/h6-7,11-12,20,23-24,26-31H,8-10,13-19,21-22,36H2,1-5H3/t24-,26+,27+,28-,29+,30+,31+,34+,35-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WDPMGMKIKNJVQJ-MWDQFWQQSA-N

> <PUBCHEM_XLOGP3_AA>
9.7

> <PUBCHEM_EXACT_MASS>
598.363

> <PUBCHEM_MOLECULAR_FORMULA>
C35H54N2O2S2

> <PUBCHEM_MOLECULAR_WEIGHT>
598.949

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C(CSSC5=CC=CC=N5)N)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)[C@H](CSSC5=CC=CC=N5)N)C)C

> <PUBCHEM_CACTVS_TPSA>
116

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
598.363

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  44  6
11  45  6
13  23  5
18  28  6
27  3  5
37  38  8
38  39  8
39  41  8
40  41  8
33  5  6
6  37  8
6  40  8
7  19  5
8  42  6
9  43  5

$$$$
101025508
  -OEChem-03091715332D

102105  0     1  0  0  0  0  0999 V2000
   10.6602   -3.1894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000   -1.6860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3320   -2.6727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1923   -4.1760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.6593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0533   -0.1370    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0533   -1.1370    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.1872   -1.6370    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3212   -1.1370    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9995    0.1677    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.1872    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4112   -1.6439    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9995   -1.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3212   -0.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5831   -0.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2033   -2.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3102    1.1182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0533    0.8630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4032   -2.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4844   -1.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3053   -3.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4189   -0.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4678   -3.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5365   -1.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2887    1.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5281   -2.6927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.6423    1.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5993    2.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5778    2.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8885    3.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7961   -2.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8670    3.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2206    4.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0641   -2.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1961   -3.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -2.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -1.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1432   -1.9823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9266   -2.0563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0573   -0.7120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8392    0.2996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5858    0.8379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7887    0.8379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7485   -2.0087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5369   -1.7510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1092    0.4456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7106   -0.2447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0440   -1.0518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0440   -0.2223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4213   -3.2589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8125   -2.5630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7035    0.9904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6733    0.8630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0533    1.4830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4333    0.8630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8926   -0.6131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0945   -0.5978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3077   -3.8263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0389   -0.6487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4237   -0.0239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7989   -0.6391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0705   -3.7112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8687   -3.7081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3320   -1.0225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9248   -1.7091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3092    0.7048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9025    1.2371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5269   -3.3127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1038    2.2766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2283    2.3240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1808    1.4485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5788    2.8946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9855    2.3623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5984    1.8615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1916    2.3938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3026    2.9702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6821    4.5901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8066    4.6375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7592    3.7619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9949    3.0312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4737    3.7658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7391    4.2446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5278   -3.6561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3248   -3.6592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4644   -2.2059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6674   -2.2029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0637   -3.6427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8608   -3.6458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0003   -2.1926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2033   -2.1895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3317   -3.6361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1287   -3.6391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4918   -1.6617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -2.6178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -3.4639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -3.6941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742   -1.0393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518   -1.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 26  1  1  1  0  0  0
  1 31  1  0  0  0  0
  2 31  2  0  0  0  0
  3 36  1  0  0  0  0
  3 37  1  0  0  0  0
  4 36  2  0  0  0  0
  5 39  1  0  0  0  0
  5 40  1  0  0  0  0
  5 41  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  1  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 42  1  6  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 43  1  1  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 44  1  6  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 10 45  1  6  0  0  0
 11 14  1  0  0  0  0
 11 46  1  0  0  0  0
 11 47  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 22  1  1  0  0  0
 13 15  1  0  0  0  0
 13 48  1  0  0  0  0
 13 49  1  0  0  0  0
 14 50  1  0  0  0  0
 14 51  1  0  0  0  0
 15 52  1  0  0  0  0
 15 53  1  0  0  0  0
 16 21  1  0  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 17 25  1  0  0  0  0
 17 27  1  6  0  0  0
 17 56  1  0  0  0  0
 18 57  1  0  0  0  0
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
 19 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 21 62  1  0  0  0  0
 22 63  1  0  0  0  0
 22 64  1  0  0  0  0
 22 65  1  0  0  0  0
 23 26  1  0  0  0  0
 23 66  1  0  0  0  0
 23 67  1  0  0  0  0
 24 26  1  0  0  0  0
 24 68  1  0  0  0  0
 24 69  1  0  0  0  0
 25 28  1  0  0  0  0
 25 70  1  0  0  0  0
 25 71  1  0  0  0  0
 26 72  1  0  0  0  0
 27 73  1  0  0  0  0
 27 74  1  0  0  0  0
 27 75  1  0  0  0  0
 28 29  1  0  0  0  0
 28 76  1  0  0  0  0
 28 77  1  0  0  0  0
 29 30  1  0  0  0  0
 29 78  1  0  0  0  0
 29 79  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 80  1  0  0  0  0
 31 34  1  0  0  0  0
 32 84  1  0  0  0  0
 32 85  1  0  0  0  0
 32 86  1  0  0  0  0
 33 81  1  0  0  0  0
 33 82  1  0  0  0  0
 33 83  1  0  0  0  0
 34 35  1  0  0  0  0
 34 87  1  0  0  0  0
 34 88  1  0  0  0  0
 35 36  1  0  0  0  0
 35 89  1  0  0  0  0
 35 90  1  0  0  0  0
 37 38  1  0  0  0  0
 37 91  1  0  0  0  0
 37 92  1  0  0  0  0
 38 39  1  0  0  0  0
 38 93  1  0  0  0  0
 38 94  1  0  0  0  0
 39 95  1  0  0  0  0
 39 96  1  0  0  0  0
 40 98  1  0  0  0  0
 40 99  1  0  0  0  0
 40100  1  0  0  0  0
 41 97  1  0  0  0  0
 41101  1  0  0  0  0
 41102  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101025508

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
927

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAHgAAAAAADxThgAYCCAMABACIAiDSCAAAAAAgAAAACAEIAAgAABIAAQAGAAAGwAAIAAPDwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
O1-[3-(dimethylamino)propyl] O4-[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanedioate

> <PUBCHEM_IUPAC_CAS_NAME>
butanedioic acid O1-[3-(dimethylamino)propyl] ester O4-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
1-O-[3-(dimethylamino)propyl] 4-O-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanedioate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
O1-[3-(dimethylamino)propyl] O4-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanedioate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
succinic acid O1-[3-(dimethylamino)propyl] ester O4-[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C36H61NO4/c1-25(2)10-8-11-26(3)30-14-15-31-29-13-12-27-24-28(18-20-35(27,4)32(29)19-21-36(30,31)5)41-34(39)17-16-33(38)40-23-9-22-37(6)7/h12,25-26,28-32H,8-11,13-24H2,1-7H3/t26-,28+,29+,30-,31+,32+,35+,36-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JSUYPHNDYCLKOA-ZTOACVCWSA-N

> <PUBCHEM_XLOGP3_AA>
9.3

> <PUBCHEM_EXACT_MASS>
571.46

> <PUBCHEM_MOLECULAR_FORMULA>
C36H61NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
571.887

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CCC(=O)OCCCN(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)CCC(=O)OCCCN(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
55.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
571.46

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
26  1  5
10  45  6
12  22  5
17  27  6
6  18  5
7  42  6
8  43  5
9  44  6

$$$$
91719675
  -OEChem-03091715332D

 92 95  0     1  0  0  0  0  0999 V2000
    5.4602   -2.9990    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9856    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3608   -3.3530    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3674   -1.6249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3243   -3.5023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7174   -0.4500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7174   -1.4500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8514   -1.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9854   -1.4500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6636   -0.1452    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8514    0.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0754   -1.9568    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6636   -1.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9854   -0.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2472   -0.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8674   -2.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9743    0.8053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7174    0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0673   -2.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1485   -1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9694   -3.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0830   -0.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1319   -3.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2006   -1.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9528    1.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1923   -3.0056    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3064    1.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2634    1.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2420    2.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5526    3.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -2.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9569   -3.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9636   -2.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5311    3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8848    3.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7282   -2.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -2.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8073   -2.2952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5907   -2.3693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7215   -1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5033   -0.0134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2499    0.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4528    0.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4126   -2.3216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2010   -2.0639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7733    0.1326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3748   -0.5576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7081   -1.3647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7081   -0.5352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0855   -3.5719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4766   -2.8760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1669    1.3946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3374    0.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7174    1.1700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0974    0.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5567   -0.9261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7586   -0.9107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9718   -4.1392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7030   -0.9616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0878   -0.3369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4631   -0.9521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7346   -4.0241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5329   -4.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9961   -1.3354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5890   -2.0221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9734    0.3918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5666    0.9242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6571   -2.6926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7679    1.9636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8924    2.0110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8450    1.1355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2429    2.5817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6496    2.0494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2625    1.5486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8558    2.0809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7452    3.7081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9965   -2.0222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1994   -2.0191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4212   -3.5510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6448   -4.3988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4926   -4.1751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4993   -2.4469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2756   -1.5991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4278   -1.8228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3462    4.2771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4707    4.3245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4233    3.4490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6590    2.7183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1378    3.4528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4033    3.9316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3278   -3.4657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1249   -3.4688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  2 37  1  0  0  0  0
  3 37  1  0  0  0  0
  4 37  1  0  0  0  0
 26  5  1  1  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  1  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 38  1  6  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 39  1  1  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 40  1  6  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 10 41  1  6  0  0  0
 11 14  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 22  1  1  0  0  0
 13 15  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 21  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 17 25  1  0  0  0  0
 17 27  1  6  0  0  0
 17 52  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 19 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 23 26  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 26  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 25 28  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 28 29  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 29 30  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 30 34  1  0  0  0  0
 30 35  1  0  0  0  0
 30 76  1  0  0  0  0
 31 36  1  0  0  0  0
 31 77  1  0  0  0  0
 31 78  1  0  0  0  0
 32 79  1  0  0  0  0
 32 80  1  0  0  0  0
 32 81  1  0  0  0  0
 33 82  1  0  0  0  0
 33 83  1  0  0  0  0
 33 84  1  0  0  0  0
 34 88  1  0  0  0  0
 34 89  1  0  0  0  0
 34 90  1  0  0  0  0
 35 85  1  0  0  0  0
 35 86  1  0  0  0  0
 35 87  1  0  0  0  0
 36 37  1  0  0  0  0
 36 91  1  0  0  0  0
 36 92  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91719675

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
819

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8IYgAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGxAAAEAADxSgoBJCAAAAAAGAAiBCAAAAAAAgAAAACAAAAAgAAAIAAQAAAAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-dimethyl-(3,3,3-trifluoropropyl)silane

> <PUBCHEM_IUPAC_CAS_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-dimethyl-(3,3,3-trifluoropropyl)silane

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-dimethyl-(3,3,3-trifluoropropyl)silane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-dimethyl-[3,3,3-tris(fluoranyl)propyl]silane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-dimethyl-(3,3,3-trifluoropropyl)silane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C32H55F3OSi/c1-22(2)9-8-10-23(3)27-13-14-28-26-12-11-24-21-25(36-37(6,7)20-19-32(33,34)35)15-17-30(24,4)29(26)16-18-31(27,28)5/h11,22-23,25-29H,8-10,12-21H2,1-7H3/t23-,25+,26+,27-,28+,29+,30+,31-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RBMAKASULXINGT-BWVDWJPHSA-N

> <PUBCHEM_EXACT_MASS>
540.397

> <PUBCHEM_MOLECULAR_FORMULA>
C32H55F3OSi

> <PUBCHEM_MOLECULAR_WEIGHT>
540.871

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O[Si](C)(C)CCC(F)(F)F)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[Si](C)(C)CCC(F)(F)F)C)C

> <PUBCHEM_CACTVS_TPSA>
9.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
540.397

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  41  6
12  22  5
17  27  6
26  5  5
6  18  5
7  38  6
8  39  5
9  40  6

$$$$
71313717
  -OEChem-03091715332D

121128  0     1  0  0  0  0  0999 V2000
   13.3908   -2.1625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4679   -4.7148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6077   -3.2114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9854    3.0630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8610   -1.6624    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8610   -2.6625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9950   -3.1625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1290   -2.6625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   17.9424    3.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 54116  1  0  0  0  0
 55119  1  0  0  0  0
 56120  1  0  0  0  0
 57121  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71313717

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1280

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OAAAAAAAAAAAAAAAAAAAAYAAAAAwYMGDAAAAAGCBVAAAGgAACAAAD1SgmAIyCIAABgCIAiDSCAACAAAkAAAIiAEACMgINjKANRiCcQAkwAEIqYeIyPCPgAAAAAAAAADAAAQAACAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3R,8S,9S,10R,13S,14S,17R)-17-[(1R)-1,5-dimethyl-6-trityloxy-hexyl]-16-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
benzoic acid [(3R,8S,9S,10R,13S,14S,17R)-16-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-7-(triphenylmethyl)oxyheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3R,8S,9S,10R,13S,14S,17R)-16-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-7-trityloxyheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-7-(triphenylmethyl)oxy-heptan-2-yl]-16-oxidanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
benzoic acid [(3R,8S,9S,10R,13S,14S,17R)-17-[(1R)-1,5-dimethyl-6-trityloxy-hexyl]-16-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C53H64O4/c1-37(36-56-53(40-22-11-6-12-23-40,41-24-13-7-14-25-41)42-26-15-8-16-27-42)18-17-19-38(2)49-48(54)35-47-45-29-28-43-34-44(57-50(55)39-20-9-5-10-21-39)30-32-51(43,3)46(45)31-33-52(47,49)4/h5-16,20-28,37-38,44-49,54H,17-19,29-36H2,1-4H3/t37?,38-,44-,45-,46+,47+,48?,49+,51+,52+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OZCZPURAIZBMTG-ZADUOIEPSA-N

> <PUBCHEM_XLOGP3_AA>
13.2

> <PUBCHEM_EXACT_MASS>
764.48

> <PUBCHEM_MOLECULAR_FORMULA>
C53H64O4

> <PUBCHEM_MOLECULAR_WEIGHT>
765.091

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCCC(C)C1C(CC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C5=CC=CC=C5)C)C)O)COC(C6=CC=CC=C6)(C7=CC=CC=C7)C8=CC=CC=C8

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)COC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)[C@H]4C(C[C@@H]5[C@@]4(CC[C@H]6[C@H]5CC=C7[C@@]6(CC[C@H](C7)OC(=O)C8=CC=CC=C8)C)C)O

> <PUBCHEM_CACTVS_TPSA>
55.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
764.48

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
57

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  1  3
12  21  5
16  26  6
25  2  6
29  32  3
33  34  8
33  35  8
34  37  8
35  38  8
37  39  8
38  39  8
40  45  8
40  47  8
41  44  8
41  46  8
42  43  8
42  48  8
43  49  8
44  50  8
45  51  8
46  53  8
47  54  8
48  52  8
49  55  8
5  17  5
50  56  8
51  57  8
52  55  8
53  56  8
54  57  8
6  58  6
7  59  5
8  60  6
9  61  6

$$$$
67322112
  -OEChem-03091715332D

 92 95  0     1  0  0  0  0  0999 V2000
    7.1961   -3.3760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3359   -1.8727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.3694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.8593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5892   -0.3237    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5892   -1.3237    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.7232   -1.8237    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.8571   -1.3237    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.5354   -0.0190    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7232    0.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9472   -1.8305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5354   -1.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8571   -0.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1190   -0.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7392   -2.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8461    0.9316    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5892    0.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9391   -2.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0203   -1.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8412   -3.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9548   -0.8306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0037   -3.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0724   -1.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8246    1.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0641   -2.8794    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1782    1.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1352    2.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1138    2.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4244    3.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3320   -2.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4029    3.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7566    3.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -2.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -1.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6548   -1.9402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2625   -2.1295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3941   -1.0137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3751    0.1129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1217    0.6513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3246    0.6513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2844   -2.1953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0728   -1.9376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6451    0.2589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2466   -0.4314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5799   -1.2384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5799   -0.4090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9573   -3.4456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3484   -2.7497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2394    0.8037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2092    0.6763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5892    1.2963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9692    0.6763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4285   -0.7998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6304   -0.7844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8436   -4.0130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5748   -0.8353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9596   -0.2106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3349   -0.8258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6064   -3.8978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4047   -3.8948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8679   -1.2091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4608   -1.8958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8452    0.5181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4384    1.0504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0629   -3.4994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6397    2.0899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7642    2.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7168    1.2618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1147    2.7080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5214    2.1756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1343    1.6749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7276    2.2072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8385    2.7836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2180    4.4034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3425    4.4508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5308    2.8446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0096    3.5791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2751    4.0579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2951    3.5753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4617   -3.9893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0003   -2.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2033   -2.3895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3317   -3.8361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1287   -3.8392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -2.8179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -3.6639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -3.8941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4918   -1.8617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742   -1.2394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518   -1.8570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 25  1  1  1  0  0  0
  1 30  1  0  0  0  0
  2 30  2  0  0  0  0
  3 30  1  0  0  0  0
  3 33  1  0  0  0  0
  3 82  1  0  0  0  0
  4 34  1  0  0  0  0
  4 35  1  0  0  0  0
  4 36  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  1  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 37  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 38  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 39  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 40  1  6  0  0  0
 10 13  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 21  1  1  0  0  0
 12 14  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 20  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 24  1  0  0  0  0
 16 26  1  6  0  0  0
 16 51  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 18 20  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 22 25  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 23 25  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 24 27  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 26 70  1  0  0  0  0
 27 28  1  0  0  0  0
 27 71  1  0  0  0  0
 27 72  1  0  0  0  0
 28 29  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 75  1  0  0  0  0
 31 78  1  0  0  0  0
 31 79  1  0  0  0  0
 31 80  1  0  0  0  0
 32 76  1  0  0  0  0
 32 77  1  0  0  0  0
 32 81  1  0  0  0  0
 33 34  1  0  0  0  0
 33 83  1  0  0  0  0
 33 84  1  0  0  0  0
 34 85  1  0  0  0  0
 34 86  1  0  0  0  0
 35 87  1  0  0  0  0
 35 88  1  0  0  0  0
 35 89  1  0  0  0  0
 36 90  1  0  0  0  0
 36 91  1  0  0  0  0
 36 92  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67322112

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
791

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAHgAQAAAADxThgAYCCAPABACIAiBCGAAAAAAgAAAACIAIAAkAQAIAAQAYAAAE1gAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,10R,13R,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-(dimethylamino)ethyl]carbamate

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(dimethylamino)ethyl]carbamic acid [(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-(dimethylamino)ethyl]carbamate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-(dimethylamino)ethyl]carbamate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(dimethylamino)ethyl]carbamic acid [(3S,10R,13R,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C32H56N2O2/c1-22(2)9-8-10-23(3)27-13-14-28-26-12-11-24-21-25(36-30(35)33-19-20-34(6)7)15-17-31(24,4)29(26)16-18-32(27,28)5/h11,22-23,25-29H,8-10,12-21H2,1-7H3,(H,33,35)/t23-,25+,26?,27-,28?,29?,31+,32-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HIHOWBSBBDRPDW-PNJUYXLKSA-N

> <PUBCHEM_XLOGP3_AA>
9

> <PUBCHEM_EXACT_MASS>
500.434

> <PUBCHEM_MOLECULAR_FORMULA>
C32H56N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
500.812

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)NCCN(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)NCCN(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
41.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
500.434

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
25  1  5
11  21  5
16  26  6
5  17  5
6  12  3
7  15  3
8  13  3
9  40  6

$$$$
57370161
  -OEChem-03091715332D

 81 84  0     1  0  0  0  0  0999 V2000
    3.9056   -2.1349    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -2.9990    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    4.2663   -3.5023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -2.4956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6594   -0.4500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6594   -1.4500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7934   -1.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9273   -1.4500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6056   -0.1452    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7934    0.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0173   -1.9568    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6056   -1.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9273   -0.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1892   -0.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8094   -2.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9163    0.8053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6594    0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0093   -2.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0905   -1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9114   -3.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0250   -0.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0739   -3.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1426   -1.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8948    1.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1343   -3.0056    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2484    1.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2054    1.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5991   -2.6926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7099    1.9636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7870    1.1355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1849    2.5817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5916    2.0494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2045    1.5486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7978    2.0809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6872    3.7081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3632   -3.5510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5868   -4.3988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4346   -4.1751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6010    2.7183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0798    3.4528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3453    3.9316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2882    4.2771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4127    4.3245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3653    3.4490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 30  1  0  0  0  0
 25  3  1  1  0  0  0
  4 81  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
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 16 24  1  0  0  0  0
 16 26  1  6  0  0  0
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 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
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 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
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 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 25  1  0  0  0  0
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 23 25  1  0  0  0  0
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 29 32  1  0  0  0  0
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 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
 31 75  1  0  0  0  0
 31 76  1  0  0  0  0
 31 77  1  0  0  0  0
 32 78  1  0  0  0  0
 32 79  1  0  0  0  0
 32 80  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57370161

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
763

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAJAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGggACCAADxSggAICAAAAARCAAiBCAAAAAAAgAAAACAAAAAgAAAIAAQAAAAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-hydroxy-methyl-thioxo-$l^{5}-phosphane

> <PUBCHEM_IUPAC_CAS_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-hydroxy-methyl-sulfanylidenephosphorane

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-hydroxy-methyl-sulfanylidene-$l^{5}-phosphane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-methyl-oxidanyl-sulfanylidene-$l^{5}-phosphane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-hydroxy-methyl-thioxo-phosphorane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H49O2PS/c1-19(2)8-7-9-20(3)24-12-13-25-23-11-10-21-18-22(30-31(6,29)32)14-16-27(21,4)26(23)15-17-28(24,25)5/h10,19-20,22-26H,7-9,11-18H2,1-6H3,(H,29,32)/t20-,22+,23+,24-,25+,26+,27+,28-,31?/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GRAIUVJIVLZZBL-ASRIKGTLSA-N

> <PUBCHEM_XLOGP3_AA>
9.7

> <PUBCHEM_EXACT_MASS>
480.319

> <PUBCHEM_MOLECULAR_FORMULA>
C28H49O2PS

> <PUBCHEM_MOLECULAR_WEIGHT>
480.732

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OP(=S)(C)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OP(=S)(C)O)C)C

> <PUBCHEM_CACTVS_TPSA>
61.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
480.319

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  21  5
16  26  6
25  3  5
5  17  5
6  33  6
7  34  5
8  35  6
9  36  6

$$$$
45489984
  -OEChem-03091715332D

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   11.4094   -2.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5163    1.1182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.4022   -3.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0453    0.2996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9948    0.8379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2501   -1.0518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2501   -0.2223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0186   -2.5630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1991   -2.3796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3099    2.2766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4344    2.3240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7849    2.8946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1916    2.3623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8045    1.8615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3978    2.3938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2872    4.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2010    3.0312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8882    4.5901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0127    4.6375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9653    3.7619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6798    3.7658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9452    4.2446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7339   -3.6561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5310   -3.6592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6705   -2.2059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8735   -2.2029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  1 30  1  0  0  0  0
  2 30  2  0  0  0  0
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 17 53  1  0  0  0  0
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 32 78  1  0  0  0  0
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 34 83  1  0  0  0  0
 34 84  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45489984

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
815

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICCAAABgCIAiDSCAAAAAAgAAAACAEAAAgAABIAAQACQAAEwAAIAAPDwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[[(10R,13R,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxo-butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid

> <PUBCHEM_IUPAC_NAME>
4-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxidanylidene-butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[[(10R,13R,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-keto-butyric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C31H50O4/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(35-29(34)14-13-28(32)33)15-17-30(22,4)27(24)16-18-31(25,26)5/h9,20-21,23-27H,6-8,10-19H2,1-5H3,(H,32,33)/t21-,23?,24?,25-,26?,27?,30+,31-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WLNARFZDISHUGS-VIUDTOOOSA-N

> <PUBCHEM_XLOGP3_AA>
8.5

> <PUBCHEM_EXACT_MASS>
486.371

> <PUBCHEM_MOLECULAR_FORMULA>
C31H50O4

> <PUBCHEM_MOLECULAR_WEIGHT>
486.737

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CCC(=O)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CCC(C4)OC(=O)CCC(=O)O)C)C

> <PUBCHEM_CACTVS_TPSA>
63.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
486.371

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
25  1  3
11  21  5
16  26  6
5  17  5
6  12  3
7  15  3
8  13  3
9  39  6

$$$$
22210610
  -OEChem-03091715332D

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 23 63  1  0  0  0  0
 24 27  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 25 66  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 27 28  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 28 29  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 74  1  0  0  0  0
 30 33  1  0  0  0  0
 31 78  1  0  0  0  0
 31 79  1  0  0  0  0
 31 80  1  0  0  0  0
 32 75  1  0  0  0  0
 32 76  1  0  0  0  0
 32 77  1  0  0  0  0
 33 34  1  0  0  0  0
 33 81  1  0  0  0  0
 33 82  1  0  0  0  0
 34 35  1  0  0  0  0
 34 83  1  0  0  0  0
 34 84  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22210610

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
815

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICCAAABgCIAiDSCAAAAAAgAAAACAEAAAgAABIAAQACQAAEwAAIAAPDwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[[(8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxo-butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid

> <PUBCHEM_IUPAC_NAME>
4-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxidanylidene-butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[[(8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-keto-butyric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C31H50O4/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(35-29(34)14-13-28(32)33)15-17-30(22,4)27(24)16-18-31(25,26)5/h9,20-21,23-27H,6-8,10-19H2,1-5H3,(H,32,33)/t21-,23?,24+,25-,26+,27+,30+,31-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WLNARFZDISHUGS-BLYFUZNHSA-N

> <PUBCHEM_XLOGP3_AA>
8.5

> <PUBCHEM_EXACT_MASS>
486.371

> <PUBCHEM_MOLECULAR_FORMULA>
C31H50O4

> <PUBCHEM_MOLECULAR_WEIGHT>
486.737

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CCC(=O)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCC(C4)OC(=O)CCC(=O)O)C)C

> <PUBCHEM_CACTVS_TPSA>
63.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
486.371

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
25  1  3
11  21  5
16  26  6
5  17  5
6  36  6
7  37  5
8  38  6
9  39  6

$$$$
16219150
  -OEChem-03091715332D

 85 88  0     1  0  0  0  0  0999 V2000
    6.8663   -3.1894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0061   -1.6860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -2.6727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3984   -4.1760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2594   -0.1370    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.2594   -1.1370    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.3934   -1.6370    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.5273   -1.1370    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.2056    0.1677    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.3934    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6173   -1.6439    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.2056   -1.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5273   -0.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7892   -0.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4094   -2.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5163    1.1182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2594    0.8630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6093   -2.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6905   -1.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5114   -3.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6250   -0.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6739   -3.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7426   -1.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4948    1.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7342   -2.6927    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.8484    1.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8054    2.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7839    2.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0946    3.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0022   -2.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0731    3.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4268    4.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1343   -3.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2702   -2.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -3.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3493   -1.9823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1327   -2.0563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2634   -0.7120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0453    0.2996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7919    0.8379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9948    0.8379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9546   -2.0087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7430   -1.7510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3153    0.4456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9168   -0.2447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2501   -1.0518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2501   -0.2223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6274   -3.2589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0186   -2.5630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9096    0.9904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8794    0.8630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2594    1.4830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6394    0.8630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0987   -0.6131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3006   -0.5978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5138   -3.8263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2450   -0.6487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6298   -0.0239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0050   -0.6391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2766   -3.7112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0748   -3.7081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5380   -1.0225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1310   -1.7091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5153    0.7048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1086    1.2371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0006   -2.2635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3099    2.2766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4344    2.3240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3870    1.4485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7849    2.8946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1916    2.3623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8045    1.8615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3978    2.3938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2872    4.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8882    4.5901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0127    4.6375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9653    3.7619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2010    3.0312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6798    3.7658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9452    4.2446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7339   -3.6561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5310   -3.6592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6705   -2.2059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8735   -2.2029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  1 30  1  0  0  0  0
  2 30  2  0  0  0  0
  3 35  1  0  0  0  0
  3 85  1  0  0  0  0
  4 35  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 36  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 37  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 38  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 39  1  0  0  0  0
 10 13  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 20  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 24  1  0  0  0  0
 16 26  1  6  0  0  0
 16 50  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 18 20  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 25  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 23 25  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 27  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 25 66  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 27 28  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 28 29  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 74  1  0  0  0  0
 30 33  1  0  0  0  0
 31 78  1  0  0  0  0
 31 79  1  0  0  0  0
 31 80  1  0  0  0  0
 32 75  1  0  0  0  0
 32 76  1  0  0  0  0
 32 77  1  0  0  0  0
 33 34  1  0  0  0  0
 33 81  1  0  0  0  0
 33 82  1  0  0  0  0
 34 35  1  0  0  0  0
 34 83  1  0  0  0  0
 34 84  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16219150

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
815

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICCAAABgCIAiDSCAAAAAAgAAAACAEAAAgAABIAAQACQAAEwAAIAAPDwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[[17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxo-butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid

> <PUBCHEM_IUPAC_NAME>
4-[[10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[[10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxidanylidene-butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[[17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-keto-butyric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C31H50O4/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(35-29(34)14-13-28(32)33)15-17-30(22,4)27(24)16-18-31(25,26)5/h9,20-21,23-27H,6-8,10-19H2,1-5H3,(H,32,33)/t21-,23?,24?,25?,26?,27?,30?,31?/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WLNARFZDISHUGS-NGYQJTCRSA-N

> <PUBCHEM_XLOGP3_AA>
8.5

> <PUBCHEM_EXACT_MASS>
486.371

> <PUBCHEM_MOLECULAR_FORMULA>
C31H50O4

> <PUBCHEM_MOLECULAR_WEIGHT>
486.737

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CCC(=O)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CCC(=O)O)C)C

> <PUBCHEM_CACTVS_TPSA>
63.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
486.371

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
7

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  21  3
16  26  6
25  66  3
5  17  3
6  36  3
7  37  3
8  38  3
9  39  3

$$$$
10603604
  -OEChem-03091715332D

107110  0     1  0  0  0  0  0999 V2000
   13.2563   -3.3894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3961   -1.8860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4679   -1.8593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6494   -0.3370    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.6494   -1.3370    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.7834   -1.8370    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9174   -1.3370    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.5956   -0.0323    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.7834    0.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0074   -1.8439    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.5956   -1.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9174   -0.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1792   -0.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7994   -2.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9063    0.9182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.6494    0.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9993   -2.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0805   -1.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9014   -3.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0151   -0.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0639   -3.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1326   -1.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8848    1.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1243   -2.8927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.2384    1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1955    2.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1740    2.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4846    3.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3922   -2.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5243   -3.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4631    3.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8168    3.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6602   -2.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7922   -3.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0602   -3.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1961   -2.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3282   -3.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.8593    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5961   -3.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -3.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7393   -2.1823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5228   -2.2564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6535   -0.9120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4353    0.0996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1819    0.6379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3848    0.6379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3446   -2.2087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1330   -1.9510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7053    0.2456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3068   -0.4447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6401   -1.2518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6401   -0.4223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0175   -3.4590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4086   -2.7630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0989    1.5075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2694    0.6630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6494    1.2830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0294    0.6630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4887   -0.8132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6906   -0.7978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9038   -4.0263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6350   -0.8487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0198   -0.2239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3951   -0.8391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6666   -3.9112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4649   -3.9081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9281   -1.2225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5210   -1.9091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9054    0.5048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4986    1.0371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1231   -3.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6999    2.0766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8244    2.1240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7770    1.2484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1749    2.6946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5816    2.1623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1945    1.6615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7878    2.1938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8987    2.7702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1239   -3.8561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9210   -3.8592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5910    2.8312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0698    3.5658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3353    4.0446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2782    4.3900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4027    4.4375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3553    3.5619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0605   -2.4060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2635   -2.4029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3919   -3.8494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1889   -3.8525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3285   -2.3993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5315   -2.3962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6598   -3.8428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4569   -3.8458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5965   -2.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7994   -2.3895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9278   -3.8361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7249   -3.8392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2018   -2.4372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5937   -3.9760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9322   -1.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7344   -2.2327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8617   -3.9693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 25  1  1  1  0  0  0
  1 30  1  0  0  0  0
  2 30  2  0  0  0  0
  3 40  1  0  0  0  0
  3105  1  0  0  0  0
  4 43  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  1  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 44  1  6  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 45  1  1  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 46  1  6  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 47  1  6  0  0  0
 10 13  1  0  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 21  1  1  0  0  0
 12 14  1  0  0  0  0
 12 50  1  0  0  0  0
 12 51  1  0  0  0  0
 13 52  1  0  0  0  0
 13 53  1  0  0  0  0
 14 54  1  0  0  0  0
 14 55  1  0  0  0  0
 15 20  1  0  0  0  0
 15 56  1  0  0  0  0
 15 57  1  0  0  0  0
 16 24  1  0  0  0  0
 16 26  1  6  0  0  0
 16 58  1  0  0  0  0
 17 59  1  0  0  0  0
 17 60  1  0  0  0  0
 17 61  1  0  0  0  0
 18 20  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 62  1  0  0  0  0
 19 63  1  0  0  0  0
 20 64  1  0  0  0  0
 21 65  1  0  0  0  0
 21 66  1  0  0  0  0
 21 67  1  0  0  0  0
 22 25  1  0  0  0  0
 22 68  1  0  0  0  0
 22 69  1  0  0  0  0
 23 25  1  0  0  0  0
 23 70  1  0  0  0  0
 23 71  1  0  0  0  0
 24 27  1  0  0  0  0
 24 72  1  0  0  0  0
 24 73  1  0  0  0  0
 25 74  1  0  0  0  0
 26 75  1  0  0  0  0
 26 76  1  0  0  0  0
 26 77  1  0  0  0  0
 27 28  1  0  0  0  0
 27 78  1  0  0  0  0
 27 79  1  0  0  0  0
 28 29  1  0  0  0  0
 28 80  1  0  0  0  0
 28 81  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 29 82  1  0  0  0  0
 30 31  1  0  0  0  0
 31 34  1  0  0  0  0
 31 83  1  0  0  0  0
 31 84  1  0  0  0  0
 32 85  1  0  0  0  0
 32 86  1  0  0  0  0
 32 87  1  0  0  0  0
 33 88  1  0  0  0  0
 33 89  1  0  0  0  0
 33 90  1  0  0  0  0
 34 35  1  0  0  0  0
 34 91  1  0  0  0  0
 34 92  1  0  0  0  0
 35 36  1  0  0  0  0
 35 93  1  0  0  0  0
 35 94  1  0  0  0  0
 36 37  1  0  0  0  0
 36 95  1  0  0  0  0
 36 96  1  0  0  0  0
 37 38  1  0  0  0  0
 37 97  1  0  0  0  0
 37 98  1  0  0  0  0
 38 39  1  0  0  0  0
 38 99  1  0  0  0  0
 38100  1  0  0  0  0
 39 40  1  0  0  0  0
 39101  1  0  0  0  0
 39102  1  0  0  0  0
 40 41  1  0  0  0  0
 40103  1  0  0  0  0
 41 42  2  0  0  0  0
 41104  1  0  0  0  0
 42 43  1  0  0  0  0
 42106  1  0  0  0  0
 43107  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10603604

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
966

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
17

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICCAAABgCIAijSiAAAAAAgAAAICAEAAEgAFBIAAQACUAAEwAAIEYOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-9-hydroxy-12-oxo-dodec-10-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-9-hydroxy-12-oxo-10-dodecenoic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-9-hydroxy-12-oxododec-10-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-9-oxidanyl-12-oxidanylidene-dodec-10-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-9-hydroxy-12-keto-dodec-10-enoic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C39H64O4/c1-28(2)13-11-14-29(3)34-20-21-35-33-19-18-30-27-32(22-24-38(30,4)36(33)23-25-39(34,35)5)43-37(42)17-10-8-6-7-9-15-31(41)16-12-26-40/h12,16,18,26,28-29,31-36,41H,6-11,13-15,17,19-25,27H2,1-5H3/b16-12+/t29-,31?,32+,33+,34-,35+,36+,38+,39-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
AWSVEYIOFMGSBF-VGPRJPKJSA-N

> <PUBCHEM_XLOGP3_AA>
10.9

> <PUBCHEM_EXACT_MASS>
596.48

> <PUBCHEM_MOLECULAR_FORMULA>
C39H64O4

> <PUBCHEM_MOLECULAR_WEIGHT>
596.937

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CCCCCCCC(C=CC=O)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)CCCCCCCC(/C=C/C=O)O)C)C

> <PUBCHEM_CACTVS_TPSA>
63.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
596.48

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
43

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
25  1  5
11  21  5
16  26  6
40  103  3
5  17  5
6  44  6
7  45  5
8  46  6
9  47  6

$$$$
119534
  -OEChem-03091715332D

 32 36  0     1  0  0  0  0  0999 V2000
    3.3728    2.0341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2860    0.2345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7818   -0.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7988    1.1294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7818    0.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2850    0.2787    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8718   -0.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6478   -0.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5139   -0.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6639   -1.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5139    0.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6478    1.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8638   -1.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3733   -0.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7659   -2.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5410   -2.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3868   -1.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3846    1.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2558   -0.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2615    0.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1686    1.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0167   -0.2803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6478    2.1034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3257   -1.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7683   -2.7058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5608   -2.6405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7550    2.0858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7897   -0.3325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7990    1.3028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  1  0  0  0
  1 29  1  0  0  0  0
  6  2  1  6  0  0  0
  2 30  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  2  0  0  0  0
 12 23  1  0  0  0  0
 13 15  2  0  0  0  0
 13 24  1  0  0  0  0
 14 17  1  0  0  0  0
 14 19  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  2  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 20  1  0  0  0  0
 18 28  1  0  0  0  0
 19 20  2  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
119534

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
408

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMGAAAAAAGDBVAAAGgAACAAADBSgmAIwAMAAAgCAAiBCAAACAAAgAAAIiAAACIgJNiKAERCAcAAkwAEJmAeA4PAOwAACAAAQAACAAAQAACAAAYAADCAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H12O2/c19-17-12-7-6-10-5-4-9-2-1-3-11-8-13(18(17)20)16(12)15(10)14(9)11/h1-8,17-20H/t17-,18-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZICJXVAIOSTCST-ROUUACIJSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
260.084

> <PUBCHEM_MOLECULAR_FORMULA>
C18H12O2

> <PUBCHEM_MOLECULAR_WEIGHT>
260.292

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC2=C3C(=C1)C=C4C(C(C5=C4C3=C(C=C2)C=C5)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC2=C3C(=C1)C=C4[C@@H]([C@H](C5=C4C3=C(C=C2)C=C5)O)O

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
260.084

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
4  1  5
10  15  8
10  16  8
11  12  8
11  18  8
13  15  8
14  17  8
14  19  8
16  17  8
18  20  8
19  20  8
6  2  6
3  5  8
3  7  8
3  8  8
5  12  8
7  13  8
8  10  8
8  9  8
9  11  8
9  14  8

$$$$
101661196
  -OEChem-03091715332D

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 31 79  1  0  0  0  0
 32 80  1  0  0  0  0
 33 81  1  0  0  0  0
 33 82  1  0  0  0  0
 33 83  1  0  0  0  0
 34 35  1  0  0  0  0
 34 84  1  0  0  0  0
 34 85  1  0  0  0  0
 35 36  1  0  0  0  0
 35 86  1  0  0  0  0
 35 87  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 36 88  1  0  0  0  0
 38 89  1  0  0  0  0
 38 93  1  0  0  0  0
 38 94  1  0  0  0  0
 39 90  1  0  0  0  0
 39 91  1  0  0  0  0
 39 92  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 42 45  2  0  0  0  0
 42 96  1  0  0  0  0
 43 46  2  0  0  0  0
 43 47  1  0  0  0  0
 44 48  2  0  0  0  0
 45 46  1  0  0  0  0
 45 97  1  0  0  0  0
 47 49  2  0  0  0  0
 47 98  1  0  0  0  0
 48 49  1  0  0  0  0
 48 99  1  0  0  0  0
 49100  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101661196

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1470

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+PABgAAAAAAAAAAAAAAAAAYAAAAAwYMGCAAAAAGDBUAAAHgQQCAAADxyh2AIyycLABIKIAiRCWHDCAEAhAgAIiBgAZIkIICLAkZGMIAxk1ABIyAeQwPAPgAQAwAAWAADACAWAACwAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]naphthalene-1,5-disulfonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-oxomethyl]amino]naphthalene-1,5-disulfonic acid

> <PUBCHEM_IUPAC_NAME>
4-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]naphthalene-1,5-disulfonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]naphthalene-1,5-disulfonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]naphthalene-1,5-disulfonic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C38H53NO8S2/c1-23(2)8-6-9-24(3)29-14-15-30-27-13-12-25-22-26(18-20-37(25,4)31(27)19-21-38(29,30)5)47-36(40)39-32-16-17-33(48(41,42)43)28-10-7-11-34(35(28)32)49(44,45)46/h7,10-12,16-17,23-24,26-27,29-31H,6,8-9,13-15,18-22H2,1-5H3,(H,39,40)(H,41,42,43)(H,44,45,46)/t24-,26+,27+,29-,30+,31+,37+,38-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CYDFZQBSRZWOQZ-FPLOYKFJSA-N

> <PUBCHEM_XLOGP3_AA>
9.2

> <PUBCHEM_EXACT_MASS>
715.321

> <PUBCHEM_MOLECULAR_FORMULA>
C38H53NO8S2

> <PUBCHEM_MOLECULAR_WEIGHT>
715.961

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)NC5=C6C(=C(C=C5)S(=O)(=O)O)C=CC=C6S(=O)(=O)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)NC5=C6C(=C(C=C5)S(=O)(=O)O)C=CC=C6S(=O)(=O)O)C)C

> <PUBCHEM_CACTVS_TPSA>
164

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
715.321

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
49

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  24  5
13  50  6
14  51  5
15  52  6
16  53  6
18  28  5
23  33  6
32  3  5
40  41  8
40  42  8
41  43  8
41  44  8
42  45  8
43  46  8
43  47  8
44  48  8
45  46  8
47  49  8
48  49  8

$$$$
101025509
  -OEChem-03091715332D

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 26  1  1  1  0  0  0
  1 31  1  0  0  0  0
  2 31  2  0  0  0  0
  3 36  2  0  0  0  0
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  4 91  1  0  0  0  0
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  5 40  1  0  0  0  0
  5 41  1  0  0  0  0
  6  7  1  0  0  0  0
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  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 42  1  6  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 43  1  1  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 44  1  6  0  0  0
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 10 45  1  6  0  0  0
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 13 15  1  0  0  0  0
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 15 52  1  0  0  0  0
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 16 21  1  0  0  0  0
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 16 55  1  0  0  0  0
 17 25  1  0  0  0  0
 17 27  1  6  0  0  0
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 39 96  1  0  0  0  0
 39 97  1  0  0  0  0
 40101  1  0  0  0  0
 40102  1  0  0  0  0
 40103  1  0  0  0  0
 41 98  1  0  0  0  0
 41 99  1  0  0  0  0
 41100  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101025509

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
928

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAHgAQAAAADxThgAYCCAPABACIAiHSGAAAAAAgAAAACIEIAAgAABIAwQAGAAAE1gCIAAOnwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[3-(dimethylamino)propylamino]-4-oxo-butanoate

> <PUBCHEM_IUPAC_CAS_NAME>
4-[3-(dimethylamino)propylamino]-4-oxobutanoic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[3-(dimethylamino)propylamino]-4-oxobutanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[3-(dimethylamino)propylamino]-4-oxidanylidene-butanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[3-(dimethylamino)propylamino]-4-keto-butyric acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C36H62N2O3/c1-25(2)10-8-11-26(3)30-14-15-31-29-13-12-27-24-28(18-20-35(27,4)32(29)19-21-36(30,31)5)41-34(40)17-16-33(39)37-22-9-23-38(6)7/h12,25-26,28-32H,8-11,13-24H2,1-7H3,(H,37,39)/t26-,28+,29+,30-,31+,32+,35+,36-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FMMBUFZOYKOOPY-ZTOACVCWSA-N

> <PUBCHEM_XLOGP3_AA>
8.7

> <PUBCHEM_EXACT_MASS>
570.476

> <PUBCHEM_MOLECULAR_FORMULA>
C36H62N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
570.903

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CCC(=O)NCCCN(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)CCC(=O)NCCCN(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
58.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
570.476

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
26  1  5
10  45  6
12  22  5
17  27  6
6  18  5
7  42  6
8  43  5
9  44  6

$$$$
101025507
  -OEChem-03091715332D

 99102  0     1  0  0  0  0  0999 V2000
    9.4624   -3.5090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7304   -3.5023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6022   -2.0056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -2.4823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1343   -2.9923    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.8555   -0.4566    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8555   -1.4566    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9895   -1.9566    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1235   -1.4566    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.8017   -0.1519    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9895    0.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2135   -1.9635    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8017   -1.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1235   -0.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2054   -3.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2866   -1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1075   -3.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2212   -0.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2700   -3.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3387   -1.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0909    1.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3304   -3.0123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.4445    1.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4016    1.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3801    2.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6907    3.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5983   -3.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6692    3.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0229    3.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8663   -2.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9984   -3.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2702   -2.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6309   -3.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6376   -2.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -2.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9455   -2.3019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7289   -2.3760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3880    0.5183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5910    0.5183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5507   -2.3283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3391   -2.0706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9114    0.1260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5129   -0.5643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8462   -1.3714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8462   -0.5419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2236   -3.5786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6147   -2.8827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3050    1.3879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4755    0.5434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8555    1.1634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2355    0.5434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6948   -0.9328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8967   -0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1099   -4.1459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8411   -0.9683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2259   -0.3435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6012   -0.9587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8727   -4.0308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6710   -4.0277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1342   -1.3421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7271   -2.0287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1115    0.3852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7047    0.9175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7952   -2.6992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9060    1.9570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0305    2.0044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9831    1.1288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3810    2.5750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7877    2.0427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4006    1.5419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9939    2.0742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8833    3.7014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7971    2.7116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2759    3.4462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5414    3.9250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4843    4.2704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6088    4.3178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5614    3.4423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2666   -2.5256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4696   -2.5225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5980   -3.9690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3950   -3.9721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6705   -2.0156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8735   -2.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1733   -2.4403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9497   -1.5925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1018   -1.8161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0952   -3.5443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3188   -4.3921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1667   -4.1684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0019   -3.4590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7989   -3.4621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 26  1  1  1  0  0  0
  1 31  1  0  0  0  0
  2 31  1  0  0  0  0
  2 34  1  0  0  0  0
  3 31  2  0  0  0  0
  4 39  1  0  0  0  0
  4 99  1  0  0  0  0
  5 35  1  0  0  0  0
  5 36  1  0  0  0  0
  5 37  1  0  0  0  0
  5 38  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  1  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 40  1  6  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 41  1  1  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 42  1  6  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 10 43  1  6  0  0  0
 11 14  1  0  0  0  0
 11 44  1  0  0  0  0
 11 45  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 22  1  1  0  0  0
 13 15  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 14 48  1  0  0  0  0
 14 49  1  0  0  0  0
 15 50  1  0  0  0  0
 15 51  1  0  0  0  0
 16 21  1  0  0  0  0
 16 52  1  0  0  0  0
 16 53  1  0  0  0  0
 17 25  1  0  0  0  0
 17 27  1  6  0  0  0
 17 54  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 18 57  1  0  0  0  0
 19 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 21 60  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 23 26  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 24 26  1  0  0  0  0
 24 66  1  0  0  0  0
 24 67  1  0  0  0  0
 25 28  1  0  0  0  0
 25 68  1  0  0  0  0
 25 69  1  0  0  0  0
 26 70  1  0  0  0  0
 27 71  1  0  0  0  0
 27 72  1  0  0  0  0
 27 73  1  0  0  0  0
 28 29  1  0  0  0  0
 28 74  1  0  0  0  0
 28 75  1  0  0  0  0
 29 30  1  0  0  0  0
 29 76  1  0  0  0  0
 29 77  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 78  1  0  0  0  0
 32 79  1  0  0  0  0
 32 80  1  0  0  0  0
 32 81  1  0  0  0  0
 33 82  1  0  0  0  0
 33 83  1  0  0  0  0
 33 84  1  0  0  0  0
 34 35  1  0  0  0  0
 34 85  1  0  0  0  0
 34 86  1  0  0  0  0
 35 87  1  0  0  0  0
 35 88  1  0  0  0  0
 36 39  1  0  0  0  0
 36 89  1  0  0  0  0
 36 90  1  0  0  0  0
 37 94  1  0  0  0  0
 37 95  1  0  0  0  0
 37 96  1  0  0  0  0
 38 91  1  0  0  0  0
 38 92  1  0  0  0  0
 38 93  1  0  0  0  0
 39 97  1  0  0  0  0
 39 98  1  0  0  0  0
M  CHG  1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
101025507

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
867

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAHgAACAAADxThgAYCCAMABgCIAiBCCAAAAAAgAAAACAAIAAgSEAIAAQAhAAAEwACcAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]ethyl-(2-hydroxyethyl)-dimethyl-ammonium

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-oxomethoxy]ethyl-(2-hydroxyethyl)-dimethylammonium

> <PUBCHEM_IUPAC_NAME>
2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]ethyl-(2-hydroxyethyl)-dimethylazanium

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]ethyl-(2-hydroxyethyl)-dimethyl-azanium

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]ethyl-(2-hydroxyethyl)-dimethyl-ammonium

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C34H60NO4/c1-24(2)9-8-10-25(3)29-13-14-30-28-12-11-26-23-27(39-32(37)38-22-20-35(6,7)19-21-36)15-17-33(26,4)31(28)16-18-34(29,30)5/h11,24-25,27-31,36H,8-10,12-23H2,1-7H3/q+1/t25-,27+,28+,29-,30+,31+,33+,34-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XRNDYXUMMAKXSQ-DYQRUOQXSA-N

> <PUBCHEM_XLOGP3_AA>
8.9

> <PUBCHEM_EXACT_MASS>
546.452

> <PUBCHEM_MOLECULAR_FORMULA>
C34H60NO4+

> <PUBCHEM_MOLECULAR_WEIGHT>
546.857

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)OCC[N+](C)(C)CCO)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)OCC[N+](C)(C)CCO)C)C

> <PUBCHEM_CACTVS_TPSA>
55.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
546.452

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
26  1  5
10  43  6
12  22  5
17  27  6
6  18  5
7  40  6
8  41  5
9  42  6

$$$$
76974111
  -OEChem-03091715332D

 72 75  0     1  0  0  0  0  0999 V2000
    2.0000   -3.3498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.2974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -1.2974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -1.7974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -1.2974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393    0.0073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    0.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -1.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -1.8043    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6610   -0.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229   -0.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -2.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    0.9578    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931    0.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -2.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -3.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -1.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587   -0.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    1.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9821    1.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -1.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -3.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9391    2.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9176    2.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2283    3.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2068    3.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5605    4.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -2.1427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -2.2168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972   -0.8724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1790    0.1392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    0.6775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    0.6775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -2.1691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.9114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    0.2852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504   -0.4051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -1.2122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.3827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -3.4193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -2.7234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0433    0.8300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    0.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.3226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    0.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9572   -3.9024    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    5.3372   -3.9048    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    4.2324   -0.7735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343   -0.7582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787   -0.8091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635   -0.1843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388   -0.7995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6490    0.5444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2423    1.0767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4436    2.1162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5681    2.1636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5207    1.2881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2564   -1.7610    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    2.5725   -1.2277    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -4.0156    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    9.9186    2.7342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3253    2.2019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9382    1.7011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5315    2.2334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4209    3.8606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0219    4.4297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1464    4.4771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0990    3.6015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3347    2.8708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8135    3.6054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0790    4.0842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  1  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 29  1  6  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 30  1  1  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 31  1  6  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 32  1  6  0  0  0
  7 10  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 11  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 15  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  1  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 16  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  6  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  2  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 21  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 24  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 23  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 22 23  1  0  0  0  0
 22 61  1  0  0  0  0
 24 25  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 25 26  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 66  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 27 72  1  0  0  0  0
 28 67  1  0  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
M  ISO  5  47   2  48   2  59   2  60   2  61   2
M  END
> <PUBCHEM_COMPOUND_CID>
76974111

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
630

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAAAAAADwSAgAACAAAAAACIAqBSAAAAAAAgAAAACAEAAEgAABIAAQAAAAAAgAAIAQMIiMCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8S,9S,10R,13R,14S,17R)-2,2,4,6,6-pentadeuterio-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
(8S,9S,10R,13R,14S,17R)-2,2,4,6,6-pentadeuterio-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_NAME>
(8S,9S,10R,13R,14S,17R)-2,2,4,6,6-pentadeuterio-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8S,9S,10R,13R,14S,17R)-2,2,4,6,6-pentadeuterio-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8S,9S,10R,13R,14S,17R)-2,2,4,6,6-pentadeuterio-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25H,6-16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1/i9D2,13D2,17D

> <PUBCHEM_IUPAC_INCHIKEY>
NYOXRYYXRWJDKP-WXOWQUKUSA-N

> <PUBCHEM_XLOGP3>
8.4

> <PUBCHEM_EXACT_MASS>
389.371

> <PUBCHEM_MOLECULAR_FORMULA>
C27H44O

> <PUBCHEM_MOLECULAR_WEIGHT>
389.679

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
[2H]C1=C2[C@](CC(C1=O)([2H])[2H])([C@H]3CC[C@]4([C@H]([C@@H]3CC2([2H])[2H])CC[C@@H]4[C@H](C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
389.371

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
5

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  20  6
2  14  5
3  29  6
4  30  5
5  31  6
6  32  6
9  18  5

$$$$
57376121
  -OEChem-03091715332D

 96101  0     1  0  0  0  0  0999 V2000
    7.3359   -2.1860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4756   -0.6827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5923   -5.1793    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0116   -0.6694    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.8602   -5.1727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1398   -2.1660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.6693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7282   -4.6760    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.0077   -1.6693    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.7290    0.8663    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7290   -0.1337    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8629   -0.6337    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9969   -0.1337    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6752    1.1710    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8629    1.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0869   -0.6405    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6752   -0.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9969    0.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2588    0.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8790   -1.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9858    2.1216    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7290    1.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0789   -1.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1601   -0.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9810   -2.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0946    0.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1434   -2.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2122   -0.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9643    2.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2038   -1.6894    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.3180    2.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2750    3.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2535    3.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5642    4.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4718   -1.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5427    4.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8963    5.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6038   -2.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7397   -1.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000   -3.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -3.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8718   -2.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8679   -3.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4967   -4.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8189   -0.9789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6023   -1.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7330    0.2913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5149    1.3029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2615    1.8412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4644    1.8412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4241   -1.0053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2126   -0.7477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7849    1.4489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3863    0.7586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7197   -0.0484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7197    0.7810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0970   -2.2556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4881   -1.5597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3792    1.9937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3490    1.8663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7290    2.4863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1090    1.8663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5683    0.3902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7701    0.4056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9833   -2.8230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7146    0.3546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0994    0.9794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4746    0.3642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7461   -2.7078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5444   -2.7048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0076   -0.0191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6005   -0.7058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9849    1.7081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5782    2.2404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2026   -2.3094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7795    3.2799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9039    3.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8565    2.4518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2544    3.8980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6612    3.3656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2741    2.8648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8673    3.3972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9782    3.9736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6705    4.0346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1494    4.7691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4148    5.2479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3578    5.5934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4823    5.6408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4349    4.7653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7421   -1.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1357   -3.4914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8947   -3.0545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4166   -3.8753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0202   -4.9301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9701   -4.9338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  1 35  1  0  0  0  0
  2 35  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  2  0  0  0  0
  7 43  1  0  0  0  0
  7 44  1  0  0  0  0
  7 45  1  0  0  0  0
  8 41  1  0  0  0  0
  9 42  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 22  1  1  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 11 46  1  6  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 12 47  1  1  0  0  0
 13 16  1  0  0  0  0
 13 18  1  0  0  0  0
 13 48  1  6  0  0  0
 14 19  1  0  0  0  0
 14 21  1  0  0  0  0
 14 49  1  6  0  0  0
 15 18  1  0  0  0  0
 15 50  1  0  0  0  0
 15 51  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 26  1  1  0  0  0
 17 19  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 25  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 21 29  1  0  0  0  0
 21 31  1  6  0  0  0
 21 60  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 23 25  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 25 66  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 27 30  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 28 30  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 29 32  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 30 76  1  0  0  0  0
 31 77  1  0  0  0  0
 31 78  1  0  0  0  0
 31 79  1  0  0  0  0
 32 33  1  0  0  0  0
 32 80  1  0  0  0  0
 32 81  1  0  0  0  0
 33 34  1  0  0  0  0
 33 82  1  0  0  0  0
 33 83  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 84  1  0  0  0  0
 35 38  1  0  0  0  0
 36 85  1  0  0  0  0
 36 86  1  0  0  0  0
 36 87  1  0  0  0  0
 37 88  1  0  0  0  0
 37 89  1  0  0  0  0
 37 90  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 39 42  1  0  0  0  0
 39 91  1  0  0  0  0
 40 41  2  0  0  0  0
 40 92  1  0  0  0  0
 41 43  1  0  0  0  0
 42 43  2  0  0  0  0
 44 45  1  0  0  0  0
 44 93  1  0  0  0  0
 44 94  1  0  0  0  0
 45 95  1  0  0  0  0
 45 96  1  0  0  0  0
M  CHG  4   3  -1   4  -1   8   1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
57376121

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1150

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/OAAAAAAAAAAAAAAAFgAAAYAAAAAwYMEAAAAAAGCBAAAAHgAEAAAADxzhmAYyyIMQRACJAiTSSwCCAAAlAgAgiAEIfMoIZjLA9dmWMQhkwIHI6Ye82fOfiAAAQAQAACDQAASACCAAQQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(aziridin-1-yl)-3,5-dinitro-benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
4-(1-aziridinyl)-3,5-dinitrobenzoic acid [(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(aziridin-1-yl)-3,5-dinitrobenzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(aziridin-1-yl)-3,5-dinitro-benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-ethylenimino-3,5-dinitro-benzoic acid [(8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C36H51N3O6/c1-22(2)7-6-8-23(3)28-11-12-29-27-10-9-25-21-26(13-15-35(25,4)30(27)14-16-36(28,29)5)45-34(40)24-19-31(38(41)42)33(37-17-18-37)32(20-24)39(43)44/h9,19-20,22-23,26-30H,6-8,10-18,21H2,1-5H3/t23-,26?,27+,28-,29+,30+,35+,36-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XQUAXGTVSUXCHW-WLZMMPMZSA-N

> <PUBCHEM_XLOGP3_AA>
10.3

> <PUBCHEM_EXACT_MASS>
621.378

> <PUBCHEM_MOLECULAR_FORMULA>
C36H51N3O6

> <PUBCHEM_MOLECULAR_WEIGHT>
621.819

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C5=CC(=C(C(=C5)[N+](=O)[O-])N6CC6)[N+](=O)[O-])C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCC(C4)OC(=O)C5=CC(=C(C(=C5)[N+](=O)[O-])N6CC6)[N+](=O)[O-])C)C

> <PUBCHEM_CACTVS_TPSA>
121

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
621.378

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
45

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
30  1  3
10  22  5
11  46  6
12  47  5
13  48  6
14  49  6
16  26  5
21  31  6
38  39  8
38  40  8
39  42  8
40  41  8
41  43  8
42  43  8

$$$$
44135459
  -OEChem-03091715332D

 75 79  0     1  0  0  0  0  0999 V2000
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    2.5381   -3.4486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2022   -1.9244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0682   -1.4244    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9343   -1.9244    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0682   -3.4244    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.8443   -1.4176    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    4.3083   -3.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9502    0.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -1.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8600    0.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4962    1.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4564    2.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4364    2.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7544    3.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7345    3.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0923    3.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6028   -1.1103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9058   -0.4979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8647   -2.6363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1932   -1.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7914   -2.0097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4800    0.6192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648    1.2440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2400    0.6288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3555    1.4697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1542    0.4608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7515    0.9885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9609    2.0418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0857    2.0960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0316    1.2208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4406    2.6485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8432    2.1208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4522    1.6076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0496    2.1353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9516    3.7633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8577    2.7665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5570    4.3354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    4.3895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6277    3.5144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3421    3.4973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6113    3.9818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  6  0  0  0
  1  7  1  0  0  0  0
  2 19  1  0  0  0  0
  2 64  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 17  1  1  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 30  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 31  1  0  0  0  0
  7 10  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 33  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
  9 21  1  1  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 19  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 20  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 18  1  0  0  0  0
 15 22  1  0  0  0  0
 15 44  1  0  0  0  0
 16 18  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 20  1  0  0  0  0
 19 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 58  1  0  0  0  0
 23 25  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 25 26  1  0  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 26 27  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 74  1  0  0  0  0
 28 75  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44135459

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
630

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAEgAAAYAAAAAwYMAABIAAAGDAAAAAGgAACAAAD1SggAICAAAABgAAAAAAAAAAAAAAAAAAAAAAAAAAEAIAAAACQAAFAAAAAAHA4PwPgAAAAAAAAADAAAYQADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24-27(29-24)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28H,6-16H2,1-5H3/t18?,19?,20?,21?,22?,23?,24?,25-,26-,27+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PRYIJAGAEJZDBO-HLNBOGQYSA-N

> <PUBCHEM_XLOGP3_AA>
8

> <PUBCHEM_EXACT_MASS>
402.35

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O2

> <PUBCHEM_MOLECULAR_WEIGHT>
402.663

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC4C5(C3(CCC(C5)O)C)O4)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCCC(C)C1CCC2[C@@]1(CCC3C2CC4[C@@]5([C@@]3(CCC(C5)O)C)O4)C

> <PUBCHEM_CACTVS_TPSA>
32.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
402.35

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
7

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
3  1  6
15  18  3
19  2  3
22  24  3
4  17  5
5  11  3
6  10  3
7  10  3
8  16  3
9  21  5

$$$$
10166350
  -OEChem-03091715332D

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 22 64  1  0  0  0  0
 23 26  1  0  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 24 26  1  0  0  0  0
 24 67  1  0  0  0  0
 24 68  1  0  0  0  0
 25 28  1  0  0  0  0
 25 69  1  0  0  0  0
 25 70  1  0  0  0  0
 26 71  1  0  0  0  0
 27 72  1  0  0  0  0
 27 73  1  0  0  0  0
 27 74  1  0  0  0  0
 28 29  1  0  0  0  0
 28 75  1  0  0  0  0
 28 76  1  0  0  0  0
 29 30  1  0  0  0  0
 29 77  1  0  0  0  0
 29 78  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 79  1  0  0  0  0
 31 34  1  0  0  0  0
 32 80  1  0  0  0  0
 32 81  1  0  0  0  0
 32 82  1  0  0  0  0
 33 83  1  0  0  0  0
 33 84  1  0  0  0  0
 33 85  1  0  0  0  0
 34 35  1  0  0  0  0
 34 86  1  0  0  0  0
 34 87  1  0  0  0  0
 35 36  1  0  0  0  0
 35 88  1  0  0  0  0
 35 89  1  0  0  0  0
 37 38  1  0  0  0  0
 37 91  1  0  0  0  0
 37 92  1  0  0  0  0
 38 93  1  0  0  0  0
 38 94  1  0  0  0  0
 39 95  1  0  0  0  0
 39 96  1  0  0  0  0
 39 97  1  0  0  0  0
 40 98  1  0  0  0  0
 40 99  1  0  0  0  0
 40100  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10166350

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
912

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAHgAQAAAADxThgAYCCAPABACIAiHSGAAAAAAgAAAACIEIAAgAQBIAgQAWAAAE1gCIAAOnwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[2-(dimethylamino)ethylamino]-4-oxo-butanoate

> <PUBCHEM_IUPAC_CAS_NAME>
4-[2-(dimethylamino)ethylamino]-4-oxobutanoic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[2-(dimethylamino)ethylamino]-4-oxobutanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[2-(dimethylamino)ethylamino]-4-oxidanylidene-butanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[2-(dimethylamino)ethylamino]-4-keto-butyric acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C35H60N2O3/c1-24(2)9-8-10-25(3)29-13-14-30-28-12-11-26-23-27(17-19-34(26,4)31(28)18-20-35(29,30)5)40-33(39)16-15-32(38)36-21-22-37(6)7/h11,24-25,27-31H,8-10,12-23H2,1-7H3,(H,36,38)/t25-,27+,28+,29-,30+,31+,34+,35-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PGHIPIGOJWYVSA-FWJKXKDPSA-N

> <PUBCHEM_XLOGP3_AA>
8.3

> <PUBCHEM_EXACT_MASS>
556.46

> <PUBCHEM_MOLECULAR_FORMULA>
C35H60N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
556.876

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CCC(=O)NCCN(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)CCC(=O)NCCN(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
58.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
556.46

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
26  1  5
10  44  6
12  22  5
17  27  6
6  18  5
7  41  6
8  42  5
9  43  6

$$$$
102468653
  -OEChem-03091715332D

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M  END
> <PUBCHEM_COMPOUND_CID>
102468653

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1330

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
26

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+OAAAAAAAAAAAAAAAAAAAAYAAAAAwYMGCAAAAAGCBQAAAHgAAAAAADxzhmAYyzoIABACoAjTzTACCCAAgIgAIiAEmbJgMJrKEsZuCOCDkwBEI6Ae4yPCPoEAAAAAAAADAgAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 8-[4-[(4-octoxyphenyl)iminomethyl]phenoxy]octanoate

> <PUBCHEM_IUPAC_CAS_NAME>
8-[4-[(4-octoxyphenyl)iminomethyl]phenoxy]octanoic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 8-[4-[(4-octoxyphenyl)iminomethyl]phenoxy]octanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 8-[4-[(4-octoxyphenyl)iminomethyl]phenoxy]octanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
8-[4-[(4-octoxyphenyl)iminomethyl]phenoxy]caprylic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C56H85NO4/c1-7-8-9-10-13-16-39-60-48-29-25-46(26-30-48)57-41-44-22-27-47(28-23-44)59-38-17-14-11-12-15-21-54(58)61-49-34-36-55(5)45(40-49)24-31-50-52-33-32-51(43(4)20-18-19-42(2)3)56(52,6)37-35-53(50)55/h22-30,41-43,49-53H,7-21,31-40H2,1-6H3/t43-,49+,50+,51-,52+,53+,55+,56-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SIQISIGHVMMXIG-BZEDFGNKSA-N

> <PUBCHEM_XLOGP3_AA>
17.6

> <PUBCHEM_EXACT_MASS>
835.648

> <PUBCHEM_MOLECULAR_FORMULA>
C56H85NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
836.299

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCOC1=CC=C(C=C1)N=CC2=CC=C(C=C2)OCCCCCCCC(=O)OC3CCC4(C5CCC6(C(C5CC=C4C3)CCC6C(C)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCOC1=CC=C(C=C1)N=CC2=CC=C(C=C2)OCCCCCCCC(=O)O[C@H]3CC[C@@]4([C@H]5CC[C@]6([C@H]([C@@H]5CC=C4C3)CC[C@@H]6[C@H](C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
57.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
835.648

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
61

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
26  1  5
10  65  6
12  22  5
17  27  6
41  42  8
41  43  8
42  44  8
43  45  8
44  46  8
45  46  8
48  55  8
48  56  8
55  60  8
56  61  8
59  60  8
59  61  8
6  18  5
7  62  6
8  63  5
9  64  6

$$$$
102468652
  -OEChem-03091715332D

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   29.8235    2.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.2303    1.8919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   19.7726   -4.1265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5696   -4.1296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   30.9269    4.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   30.0513    4.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   30.0039    3.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   32.2396    2.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 58136  1  0  0  0  0
 58137  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
102468652

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1280

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
23

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+OAAAAAAAAAAAAAAAAAAAAYAAAAAwYMGCAAAAAGCBQAAAHgAAAAAADxzhmAYyzoIABACoAjTzTACCCAAgIgAIiAEmbJgMJrKEsZuCOCDkwBEI6Ae45PgPoEAAAAAAAADAgAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-[4-[(4-octoxyphenyl)iminomethyl]phenoxy]pentanoate

> <PUBCHEM_IUPAC_CAS_NAME>
5-[4-[(4-octoxyphenyl)iminomethyl]phenoxy]pentanoic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-[4-[(4-octoxyphenyl)iminomethyl]phenoxy]pentanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-[4-[(4-octoxyphenyl)iminomethyl]phenoxy]pentanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[4-[(4-octoxyphenyl)iminomethyl]phenoxy]valeric acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C53H79NO4/c1-7-8-9-10-11-13-35-56-45-26-22-43(23-27-45)54-38-41-19-24-44(25-20-41)57-36-14-12-18-51(55)58-46-31-33-52(5)42(37-46)21-28-47-49-30-29-48(40(4)17-15-16-39(2)3)53(49,6)34-32-50(47)52/h19-27,38-40,46-50H,7-18,28-37H2,1-6H3/t40-,46+,47+,48-,49+,50+,52+,53-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RLCPFQLSHPHPAL-ZGQSJDRJSA-N

> <PUBCHEM_XLOGP3_AA>
16.1

> <PUBCHEM_EXACT_MASS>
793.601

> <PUBCHEM_MOLECULAR_FORMULA>
C53H79NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
794.218

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCOC1=CC=C(C=C1)N=CC2=CC=C(C=C2)OCCCCC(=O)OC3CCC4(C5CCC6(C(C5CC=C4C3)CCC6C(C)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCOC1=CC=C(C=C1)N=CC2=CC=C(C=C2)OCCCCC(=O)O[C@H]3CC[C@@]4([C@H]5CC[C@]6([C@H]([C@@H]5CC=C4C3)CC[C@@H]6[C@H](C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
57.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
793.601

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
58

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
26  1  5
10  62  6
12  22  5
17  27  6
38  39  8
38  40  8
39  41  8
40  42  8
41  43  8
42  43  8
45  46  8
45  47  8
46  53  8
47  54  8
53  55  8
54  55  8
6  18  5
7  59  6
8  60  5
9  61  6

$$$$
102468651
  -OEChem-03091715332D

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    3.7320   -0.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1961   -0.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5243   -0.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6525   -2.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -0.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0602   -0.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6602   -0.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7884   -1.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7922   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1200   -2.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.9034   -2.5267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.0341   -1.1824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   30.8160   -0.1708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.5626    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.7655    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.7253   -2.4791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   30.5137   -2.2214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.0860   -0.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.6874   -0.7151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   31.0208   -1.5222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   31.0208   -0.6927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.3981   -3.7293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.7892   -3.0334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.6803    0.5200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.6501    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.0301    1.0126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.4101    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8694   -1.0835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0713   -1.0682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.2845   -4.2967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.0157   -1.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.4005   -0.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7757   -1.1095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0473   -4.1816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8455   -4.1785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3087   -1.4929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9016   -2.1795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   31.2860    0.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   31.8793    0.7667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5037   -3.7831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   30.0806    1.8062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.2050    1.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.1576    0.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   31.5556    2.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   30.9623    1.8919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   32.5752    1.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   33.1684    1.9234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   33.2794    2.4998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5046   -4.1265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3016   -4.1296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   32.6589    4.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   33.9716    2.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   34.4505    3.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   33.7159    3.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   31.7834    4.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   31.7360    3.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4412   -2.6763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6442   -2.6733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7726   -4.1198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5696   -4.1229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1324    0.3904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3353    0.3935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0624   -0.3051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6501   -2.7297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4637   -1.0531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2608   -1.0562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6598   -1.0731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4569   -1.0762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2503   -1.9143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4643    0.2357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -0.6121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 26  1  1  1  0  0  0
  1 31  1  0  0  0  0
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 32 35  1  0  0  0  0
 32100  1  0  0  0  0
 32101  1  0  0  0  0
 33103  1  0  0  0  0
 33104  1  0  0  0  0
 33105  1  0  0  0  0
 34102  1  0  0  0  0
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 34107  1  0  0  0  0
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 35108  1  0  0  0  0
 35109  1  0  0  0  0
 36 37  1  0  0  0  0
 36110  1  0  0  0  0
 36111  1  0  0  0  0
 37 38  1  0  0  0  0
 37112  1  0  0  0  0
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 38 39  1  0  0  0  0
 38114  1  0  0  0  0
 38115  1  0  0  0  0
 39116  1  0  0  0  0
 39117  1  0  0  0  0
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 41118  1  0  0  0  0
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 42119  1  0  0  0  0
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 43120  1  0  0  0  0
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 44121  1  0  0  0  0
 45 46  1  0  0  0  0
 46122  1  0  0  0  0
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 47 54  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 48123  1  0  0  0  0
 48124  1  0  0  0  0
 49 51  1  0  0  0  0
 49125  1  0  0  0  0
 49126  1  0  0  0  0
 50 52  1  0  0  0  0
 50127  1  0  0  0  0
 50128  1  0  0  0  0
 51 55  1  0  0  0  0
 51129  1  0  0  0  0
 51130  1  0  0  0  0
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 52131  1  0  0  0  0
 52132  1  0  0  0  0
 53 57  1  0  0  0  0
 53133  1  0  0  0  0
 54 58  2  0  0  0  0
 54134  1  0  0  0  0
 55 60  1  0  0  0  0
 55135  1  0  0  0  0
 55136  1  0  0  0  0
 56137  1  0  0  0  0
 56138  1  0  0  0  0
 57 59  2  0  0  0  0
 57139  1  0  0  0  0
 58 59  1  0  0  0  0
 58140  1  0  0  0  0
 60141  1  0  0  0  0
 60142  1  0  0  0  0
 60143  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
102468651

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1310

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
25

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+OAAAAAAAAAAAAAAAAAAAAYAAAAAwYMGCAAAAAGCBQAAAHgAAAAAADxzhmAYyzoIABACoAjTzTACCCAAgIgAIiAEmbJgMJrKEsZuCOCDkwBEI6Ae4yPCPoEAAAAAAAADAgAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 7-[4-[(4-octoxyphenyl)iminomethyl]phenoxy]heptanoate

> <PUBCHEM_IUPAC_CAS_NAME>
7-[4-[(4-octoxyphenyl)iminomethyl]phenoxy]heptanoic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 7-[4-[(4-octoxyphenyl)iminomethyl]phenoxy]heptanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 7-[4-[(4-octoxyphenyl)iminomethyl]phenoxy]heptanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-[4-[(4-octoxyphenyl)iminomethyl]phenoxy]enanthic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C55H83NO4/c1-7-8-9-10-12-15-37-59-47-28-24-45(25-29-47)56-40-43-21-26-46(27-22-43)58-38-16-13-11-14-20-53(57)60-48-33-35-54(5)44(39-48)23-30-49-51-32-31-50(42(4)19-17-18-41(2)3)55(51,6)36-34-52(49)54/h21-29,40-42,48-52H,7-20,30-39H2,1-6H3/t42-,48+,49+,50-,51+,52+,54+,55-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OCWBFZWOEXIECD-LVKZUIGHSA-N

> <PUBCHEM_XLOGP3_AA>
17

> <PUBCHEM_EXACT_MASS>
821.632

> <PUBCHEM_MOLECULAR_FORMULA>
C55H83NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
822.272

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCOC1=CC=C(C=C1)N=CC2=CC=C(C=C2)OCCCCCCC(=O)OC3CCC4(C5CCC6(C(C5CC=C4C3)CCC6C(C)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCOC1=CC=C(C=C1)N=CC2=CC=C(C=C2)OCCCCCCC(=O)O[C@H]3CC[C@@]4([C@H]5CC[C@]6([C@H]([C@@H]5CC=C4C3)CC[C@@H]6[C@H](C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
57.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
821.632

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
60

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
26  1  5
10  64  6
12  22  5
17  27  6
40  41  8
40  42  8
41  43  8
42  44  8
43  45  8
44  45  8
47  53  8
47  54  8
53  57  8
54  58  8
57  59  8
58  59  8
6  18  5
7  61  6
8  62  5
9  63  6

$$$$
101345803
  -OEChem-03091715332D

102105  0     1  0  0  0  0  0999 V2000
   12.0624   -3.3760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2022   -1.8727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3304   -3.3694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7342   -2.8593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1343   -3.3493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -2.8393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4555   -0.3237    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.4555   -1.3237    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.5895   -1.8237    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7234   -1.3237    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.4017   -0.0190    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.5895    0.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8134   -1.8305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.4017   -1.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7234   -0.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9853   -0.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6055   -2.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7124    0.9316    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.4555    0.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8054   -2.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8866   -1.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7075   -3.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8211   -0.8306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8700   -3.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9387   -1.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6909    1.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9304   -2.8794    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.0445    1.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0015    2.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9800    2.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2907    3.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1983   -2.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2692    3.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6229    3.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4663   -2.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5983   -3.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8663   -3.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0022   -2.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2702   -2.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -3.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5454   -2.1689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3288   -2.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4596   -0.8987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2414    0.1129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9880    0.6513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1909    0.6513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1507   -2.1953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9391   -1.9376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5114    0.2589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1129   -0.4314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4462   -1.2384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4462   -0.4090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8236   -3.4456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2147   -2.7497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1057    0.8037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0755    0.6763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4555    1.2963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2948   -0.7998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4967   -0.7844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7099   -4.0130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4411   -0.8353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8259   -0.2106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2012   -0.8258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4727   -3.8978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2710   -3.8948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7342   -1.2091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3271   -1.8958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7114    0.5181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3047    1.0504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3952   -2.5663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5060    2.0899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6305    2.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5831    1.2618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9810    2.7080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3877    2.1756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0006    1.6749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5939    2.2072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6840    3.1172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0843    4.4034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3971    2.8446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8759    3.5791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1414    4.0579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2088    4.4508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1614    3.5753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3280   -3.9893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8666   -2.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0696   -2.3895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1980   -3.8361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9950   -3.8392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7366   -2.2393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4659   -3.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2630   -3.8325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4026   -2.3792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6055   -2.3762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1319   -3.9693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6705   -2.3726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8735   -2.3695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0019   -3.8160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7989   -3.8191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5405   -2.2193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 27  1  1  1  0  0  0
  1 32  1  0  0  0  0
  2 32  2  0  0  0  0
  3 32  1  0  0  0  0
  3 35  1  0  0  0  0
  3 86  1  0  0  0  0
  4 36  1  0  0  0  0
  4 37  1  0  0  0  0
  4 91  1  0  0  0  0
  5 38  1  0  0  0  0
  5 39  1  0  0  0  0
  5 96  1  0  0  0  0
  6 40  1  0  0  0  0
  6101  1  0  0  0  0
  6102  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  1  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 41  1  6  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 42  1  1  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 43  1  6  0  0  0
 11 16  1  0  0  0  0
 11 18  1  0  0  0  0
 11 44  1  6  0  0  0
 12 15  1  0  0  0  0
 12 45  1  0  0  0  0
 12 46  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 23  1  1  0  0  0
 14 16  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 17 22  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 18 26  1  0  0  0  0
 18 28  1  6  0  0  0
 18 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 20 22  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 22 61  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 24 27  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 25 27  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 26 29  1  0  0  0  0
 26 69  1  0  0  0  0
 26 70  1  0  0  0  0
 27 71  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
 29 30  1  0  0  0  0
 29 75  1  0  0  0  0
 29 76  1  0  0  0  0
 30 31  1  0  0  0  0
 30 77  1  0  0  0  0
 30 78  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 31 79  1  0  0  0  0
 33 81  1  0  0  0  0
 33 82  1  0  0  0  0
 33 83  1  0  0  0  0
 34 80  1  0  0  0  0
 34 84  1  0  0  0  0
 34 85  1  0  0  0  0
 35 36  1  0  0  0  0
 35 87  1  0  0  0  0
 35 88  1  0  0  0  0
 36 89  1  0  0  0  0
 36 90  1  0  0  0  0
 37 38  1  0  0  0  0
 37 92  1  0  0  0  0
 37 93  1  0  0  0  0
 38 94  1  0  0  0  0
 38 95  1  0  0  0  0
 39 40  1  0  0  0  0
 39 97  1  0  0  0  0
 39 98  1  0  0  0  0
 40 99  1  0  0  0  0
 40100  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101345803

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
846

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/sAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAHgAQAAAADxThgAYCCALABACIAiBCGAAAAAAgAAAACIAIAAkAQAIAAQAYAAAE1gCIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]carbamate

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]carbamic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]carbamate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-[2-(2-azanylethylamino)ethylamino]ethyl]carbamate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]carbamic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C34H62N4O2/c1-24(2)7-6-8-25(3)29-11-12-30-28-10-9-26-23-27(13-15-33(26,4)31(28)14-16-34(29,30)5)40-32(39)38-22-21-37-20-19-36-18-17-35/h9,24-25,27-31,36-37H,6-8,10-23,35H2,1-5H3,(H,38,39)/t25-,27+,28+,29-,30+,31+,33+,34-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GGLRDAPBCBRBPT-DYQRUOQXSA-N

> <PUBCHEM_XLOGP3_AA>
7.1

> <PUBCHEM_EXACT_MASS>
558.487

> <PUBCHEM_MOLECULAR_FORMULA>
C34H62N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
558.896

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)NCCNCCNCCN)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)NCCNCCNCCN)C)C

> <PUBCHEM_CACTVS_TPSA>
88.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
558.487

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
27  1  5
10  43  6
11  44  6
13  23  5
18  28  6
7  19  5
8  41  6
9  42  5

$$$$
101250276
  -OEChem-03091715332D

140145  0     1  0  0  0  0  0999 V2000
   22.7960   -2.2061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9358   -0.7027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7358   -1.6827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -5.1526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3999   -3.1660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.1891    0.8463    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.1891   -0.1537    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.3231   -0.6537    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.4571   -0.1537    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   29.1353    1.1510    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.3231    1.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5471   -0.6606    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   29.1353   -0.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4571    0.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7189    0.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3391   -1.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4460    2.1015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.1891    1.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5390   -1.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6202   -0.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
101250276

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1290

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
24

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+OAAAAAAAAAAAAAAAAAAAAYAAAAAwYMGCAAAAAGCBQAAAHgAAAAAADxzhmAYyzoIABACoAjTzTACCCAAgIgAIiAEmbJgMJrKEsZuCOCDkwBEI6Ae4yPAPoEAAAAAAAADAgAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[4-[(4-octoxyphenyl)iminomethyl]phenoxy]hexanoate

> <PUBCHEM_IUPAC_CAS_NAME>
6-[4-[(4-octoxyphenyl)iminomethyl]phenoxy]hexanoic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[4-[(4-octoxyphenyl)iminomethyl]phenoxy]hexanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[4-[(4-octoxyphenyl)iminomethyl]phenoxy]hexanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-[4-[(4-octoxyphenyl)iminomethyl]phenoxy]hexanoic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C54H81NO4/c1-7-8-9-10-11-14-36-58-46-27-23-44(24-28-46)55-39-42-20-25-45(26-21-42)57-37-15-12-13-19-52(56)59-47-32-34-53(5)43(38-47)22-29-48-50-31-30-49(41(4)18-16-17-40(2)3)54(50,6)35-33-51(48)53/h20-28,39-41,47-51H,7-19,29-38H2,1-6H3/t41-,47+,48+,49-,50+,51+,53+,54-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MDGZFYOPDBMOQF-HAZRFDGUSA-N

> <PUBCHEM_XLOGP3_AA>
16.5

> <PUBCHEM_EXACT_MASS>
807.617

> <PUBCHEM_MOLECULAR_FORMULA>
C54H81NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
808.245

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCOC1=CC=C(C=C1)N=CC2=CC=C(C=C2)OCCCCCC(=O)OC3CCC4(C5CCC6(C(C5CC=C4C3)CCC6C(C)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCOC1=CC=C(C=C1)N=CC2=CC=C(C=C2)OCCCCCC(=O)O[C@H]3CC[C@@]4([C@H]5CC[C@]6([C@H]([C@@H]5CC=C4C3)CC[C@@H]6[C@H](C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
57.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
807.617

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
59

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
26  1  5
10  63  6
12  22  5
17  27  6
39  40  8
39  41  8
40  42  8
41  43  8
42  44  8
43  44  8
46  47  8
46  48  8
47  56  8
48  57  8
56  58  8
57  58  8
6  18  5
7  60  6
8  61  5
9  62  6

$$$$
100934329
  -OEChem-03091715332D

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   11.9866   -0.9974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    2.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9933    0.7655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4966    1.6258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8087    2.1615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3800    2.5077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9976    1.8853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6238    3.4990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062    4.1214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3838    3.5038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3761    1.5038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9938    0.8814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6161    1.4990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  1 33  1  0  0  0  0
 28  2  1  1  0  0  0
  2 82  1  0  0  0  0
  3 33  1  0  0  0  0
  3 36  1  0  0  0  0
  4 33  2  0  0  0  0
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  5 43  1  0  0  0  0
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  7104  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
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  8 20  1  1  0  0  0
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 35 89  1  0  0  0  0
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 40100  1  0  0  0  0
 40101  1  0  0  0  0
 41102  1  0  0  0  0
 41103  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 44105  1  0  0  0  0
 44106  1  0  0  0  0
 44107  1  0  0  0  0
 45108  1  0  0  0  0
 45109  1  0  0  0  0
 45110  1  0  0  0  0
 46111  1  0  0  0  0
 46112  1  0  0  0  0
 46113  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
100934329

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1070

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
17

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAHgAQCAAAD0ThgAYCCALABgCIAiBCGAAAAAAgAAAACIAIAAkQAAIAgQAsQAAE1gAMAAOQwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-(tert-butoxycarbonylamino)hexyl [(3R,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] carbonate

> <PUBCHEM_IUPAC_CAS_NAME>
carbonic acid [(3R,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 6-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]hexyl ester

> <PUBCHEM_IUPAC_NAME>
[(3R,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl carbonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-oxidanyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl carbonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
carbonic acid 6-(tert-butoxycarbonylamino)hexyl [(3R,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C39H67NO6/c1-27(2)14-13-15-28(3)31-18-19-32-30-17-16-29-26-39(43,23-22-37(29,7)33(30)20-21-38(31,32)8)46-35(42)44-25-12-10-9-11-24-40-34(41)45-36(4,5)6/h16,27-28,30-33,43H,9-15,17-26H2,1-8H3,(H,40,41)/t28-,30+,31-,32+,33+,37+,38-,39-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QOUBXOHFFPHDAM-NYWNVCMDSA-N

> <PUBCHEM_XLOGP3_AA>
11.4

> <PUBCHEM_EXACT_MASS>
645.497

> <PUBCHEM_MOLECULAR_FORMULA>
C39H67NO6

> <PUBCHEM_MOLECULAR_WEIGHT>
645.966

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)(O)OC(=O)OCCCCCCNC(=O)OC(C)(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@](C4)(O)OC(=O)OCCCCCCNC(=O)OC(C)(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
94.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
645.497

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
46

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  48  5
11  49  6
12  50  6
14  24  5
19  29  6
28  2  5
8  20  5
9  47  6

$$$$
71313561
  -OEChem-03091715332D

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 51116  1  0  0  0  0
 52 58  2  0  0  0  0
 52118  1  0  0  0  0
 53 61  2  0  0  0  0
 53119  1  0  0  0  0
 54 60  2  0  0  0  0
 54120  1  0  0  0  0
 55 59  2  0  0  0  0
 55121  1  0  0  0  0
 56 61  1  0  0  0  0
 56122  1  0  0  0  0
 57 60  1  0  0  0  0
 57123  1  0  0  0  0
 58 59  1  0  0  0  0
 58124  1  0  0  0  0
 59125  1  0  0  0  0
 60126  1  0  0  0  0
 61127  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71313561

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1530

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OABAAAAAAAAAAAAAAAAAAYAAAAAwYMGDAAAAAGCBVAAAGgQAAAAAD1SgmAKyCIAABAKIAiDSCHACAAAkAAAIiAEACMgIJjKANRiCMQAkwAEIqYeIyPCPgAAAAAAAAADAAAQAACAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3R,8S,9S,10R,13S,14S,17R)-17-[(1R)-1,5-dimethyl-6-trityloxy-hexyl]-10,13-dimethyl-16-methylsulfonyloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
benzoic acid [(3R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-16-methylsulfonyloxy-17-[(2R)-6-methyl-7-(triphenylmethyl)oxyheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-16-methylsulfonyloxy-17-[(2R)-6-methyl-7-trityloxyheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-16-methylsulfonyloxy-17-[(2R)-6-methyl-7-(triphenylmethyl)oxy-heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
benzoic acid [(3R,8S,9S,10R,13S,14S,17R)-17-[(1R)-1,5-dimethyl-6-trityloxy-hexyl]-10,13-dimethyl-16-methylsulfonyloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C54H66O6S/c1-38(37-58-54(41-23-12-7-13-24-41,42-25-14-8-15-26-42)43-27-16-9-17-28-43)19-18-20-39(2)50-49(60-61(5,56)57)36-48-46-30-29-44-35-45(59-51(55)40-21-10-6-11-22-40)31-33-52(44,3)47(46)32-34-53(48,50)4/h6-17,21-29,38-39,45-50H,18-20,30-37H2,1-5H3/t38?,39-,45-,46-,47+,48+,49?,50+,52+,53+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XNQRCSONXLAQMW-VVPMVOLWSA-N

> <PUBCHEM_XLOGP3_AA>
13.3

> <PUBCHEM_EXACT_MASS>
842.458

> <PUBCHEM_MOLECULAR_FORMULA>
C54H66O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
843.176

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCCC(C)C1C(CC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C5=CC=CC=C5)C)C)OS(=O)(=O)C)COC(C6=CC=CC=C6)(C7=CC=CC=C7)C8=CC=CC=C8

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)COC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)[C@H]4C(C[C@@H]5[C@@]4(CC[C@H]6[C@H]5CC=C7[C@@]6(CC[C@H](C7)OC(=O)C8=CC=CC=C8)C)C)OS(=O)(=O)C

> <PUBCHEM_CACTVS_TPSA>
87.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
842.458

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
61

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  63  5
11  64  6
12  65  6
15  24  5
19  29  6
16  2  3
28  3  6
33  36  3
37  38  8
37  39  8
38  41  8
39  42  8
41  43  8
42  43  8
44  49  8
44  51  8
45  48  8
45  50  8
46  47  8
46  52  8
47  55  8
48  54  8
49  53  8
50  57  8
51  56  8
52  58  8
53  61  8
54  60  8
55  59  8
56  61  8
57  60  8
58  59  8
8  20  5
9  62  6

$$$$
453626
  -OEChem-03091715332D

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   12.6268   17.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6312   19.0599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3612   16.4399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6312   20.0599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5574   20.0599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6292   18.0599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3062   19.6529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3633   18.4399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  1 10  2  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  2  0  0  0  0
  3 45  1  0  0  0  0
  4 50  1  0  0  0  0
  4 51  1  0  0  0  0
  5 52  1  0  0  0  0
  5 53  1  0  0  0  0
  6 55  1  0  0  0  0
  7 51  2  0  0  0  0
  8135  1  0  0  0  0
  9 53  2  0  0  0  0
 11 58  1  0  0  0  0
 12 60  1  0  0  0  0
 13 57  1  0  0  0  0
 13144  1  0  0  0  0
 14 59  1  0  0  0  0
 14147  1  0  0  0  0
 15148  1  0  0  0  0
 17 62  1  0  0  0  0
 17149  1  0  0  0  0
 18 62  2  0  0  0  0
 19 33  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
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 20145  1  0  0  0  0
 20146  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
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 21 64  1  0  0  0  0
 22 26  1  0  0  0  0
 22 65  1  0  0  0  0
 22 66  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  1  0  0  0  0
 23 67  1  0  0  0  0
 23 68  1  0  0  0  0
 24 28  1  0  0  0  0
 24 69  1  0  0  0  0
 24 70  1  0  0  0  0
 25 29  1  0  0  0  0
 25 71  1  0  0  0  0
 25 72  1  0  0  0  0
 26 30  1  0  0  0  0
 26 73  1  0  0  0  0
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 27 31  1  0  0  0  0
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 30 35  1  0  0  0  0
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 32 37  1  0  0  0  0
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 34 38  1  0  0  0  0
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 34 90  1  0  0  0  0
 35 42  1  0  0  0  0
 35 91  1  0  0  0  0
 35 92  1  0  0  0  0
 36 43  1  0  0  0  0
 36 93  1  0  0  0  0
 36 94  1  0  0  0  0
 37 44  1  0  0  0  0
 37 95  1  0  0  0  0
 37 96  1  0  0  0  0
 38 46  1  0  0  0  0
 38 97  1  0  0  0  0
 38 98  1  0  0  0  0
 39 99  1  0  0  0  0
 39100  1  0  0  0  0
 39101  1  0  0  0  0
 40102  1  0  0  0  0
 40103  1  0  0  0  0
 40104  1  0  0  0  0
 41105  1  0  0  0  0
 41106  1  0  0  0  0
 41107  1  0  0  0  0
 42 47  1  0  0  0  0
 42108  1  0  0  0  0
 42109  1  0  0  0  0
 43 48  1  0  0  0  0
 43110  1  0  0  0  0
 43111  1  0  0  0  0
 44 49  1  0  0  0  0
 44112  1  0  0  0  0
 44113  1  0  0  0  0
 45114  1  0  0  0  0
 45115  1  0  0  0  0
 46 51  1  0  0  0  0
 46116  1  0  0  0  0
 46117  1  0  0  0  0
 47 54  1  0  0  0  0
 47118  1  0  0  0  0
 47119  1  0  0  0  0
 48 53  1  0  0  0  0
 48120  1  0  0  0  0
 48121  1  0  0  0  0
 49 56  1  0  0  0  0
 49122  1  0  0  0  0
 49123  1  0  0  0  0
 50 52  1  0  0  0  0
 50 55  1  0  0  0  0
 50124  1  0  0  0  0
 52125  1  0  0  0  0
 52126  1  0  0  0  0
 54127  1  0  0  0  0
 54128  1  0  0  0  0
 54129  1  0  0  0  0
 55130  1  0  0  0  0
 55131  1  0  0  0  0
 56132  1  0  0  0  0
 56133  1  0  0  0  0
 56134  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 57136  1  0  0  0  0
 58137  1  0  0  0  0
 58138  1  0  0  0  0
 59139  1  0  0  0  0
 59140  1  0  0  0  0
 60 61  1  0  0  0  0
 60141  1  0  0  0  0
 60142  1  0  0  0  0
 61 62  1  0  0  0  0
 61143  1  0  0  0  0
M  CHG  1  19   1
M  END
> <PUBCHEM_COMPOUND_CID>
453626

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1040

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
17

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
44

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/PgMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCCAACDzhgAYCCANABxAIQACQCIAAAAAAAAAAAIGIAAADEBYAAAACQAAFMAATAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-propanoic acid;2-[2,3-di(tetradecanoyloxy)propoxy-hydroxy-phosphoryl]oxyethyl-trimethyl-ammonium

> <PUBCHEM_IUPAC_CAS_NAME>
2-amino-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropanoic acid;2-[2,3-bis(1-oxotetradecoxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylammonium

> <PUBCHEM_IUPAC_NAME>
2-amino-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropanoic acid;2-[2,3-di(tetradecanoyloxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-3-[2,3-bis(oxidanyl)propoxy-oxidanyl-phosphoryl]oxy-propanoic acid;2-[2,3-di(tetradecanoyloxy)propoxy-oxidanyl-phosphoryl]oxyethyl-trimethyl-azanium

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-3-[glyceryloxy(hydroxy)phosphoryl]oxy-propionic acid;2-[2,3-di(tetradecanoyloxy)propoxy-hydroxy-phosphoryl]oxyethyl-trimethyl-ammonium

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C36H72NO8P.C6H14NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37(3,4)5)45-36(39)29-27-25-23-21-19-17-15-13-11-9-7-2;7-5(6(10)11)3-15-16(12,13)14-2-4(9)1-8/h34H,6-33H2,1-5H3;4-5,8-9H,1-3,7H2,(H,10,11)(H,12,13)/p+1

> <PUBCHEM_IUPAC_INCHIKEY>
QJXMNTADRISWDL-UHFFFAOYSA-O

> <PUBCHEM_EXACT_MASS>
937.553

> <PUBCHEM_MOLECULAR_FORMULA>
C42H87N2O16P2+

> <PUBCHEM_MOLECULAR_WEIGHT>
938.104

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC.C(C(COP(=O)(O)OCC(C(=O)O)N)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC.C(C(COP(=O)(O)OCC(C(=O)O)N)O)O

> <PUBCHEM_CACTVS_TPSA>
268

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
937.553

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
62

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
57  13  3
61  20  3
50  55  3

$$$$
122130047
  -OEChem-03091715332D

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   20.3944   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9976    3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1962    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0021    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2690    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0930    2.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
122130047

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1670

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
18

> <PUBCHEM_CACTVS_HBOND_DONOR>
12

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+PgAAAAAAAAAAAAAAAAAAAAAAAAAkSAAAAAAAAAAAAAAAHgAQCAAADTzxgAcCCABABgCIACDSCAAAAAAgAAAICIEAAAgbFBYAoQAiUAAH8AAPoAPI7OzOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,6E,8E,10E,12E,14E,16E,18S,19R,20R,21S,35R)-3-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-19,25,27,30,31,33,35,37-octahydroxy-18,20,21-trimethyl-23-oxo-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,6E,8E,10E,12E,14E,16E,18S,19R,20R,21S,35R)-3-[[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyl-2-oxanyl]oxy]-19,25,27,30,31,33,35,37-octahydroxy-18,20,21-trimethyl-23-oxo-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(3S,6E,8E,10E,12E,14E,16E,18S,19R,20R,21S,35R)-3-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-19,25,27,30,31,33,35,37-octahydroxy-18,20,21-trimethyl-23-oxo-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,6E,8E,10E,12E,14E,16E,18S,19R,20R,21S,35R)-3-[(2R,3S,4S,5S,6R)-4-azanyl-6-methyl-3,5-bis(oxidanyl)oxan-2-yl]oxy-18,20,21-trimethyl-19,25,27,30,31,33,35,37-octakis(oxidanyl)-23-oxidanylidene-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,6E,8E,10E,12E,14E,16E,18S,19R,20R,21S,35R)-3-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-19,25,27,30,31,33,35,37-octahydroxy-23-keto-18,20,21-trimethyl-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C47H73NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-33(51)22-36(53)35(52)20-19-31(49)21-32(50)23-39(55)62-29(3)28(2)42(27)56/h5-18,27-38,40-44,46,49-54,56-58,61H,19-26,48H2,1-4H3,(H,59,60)/b6-5+,9-7+,10-8+,13-11+,14-12+,17-15+,18-16?/t27-,28-,29-,30+,31?,32?,33?,34+,35?,36?,37?,38?,40?,41-,42+,43+,44-,46-,47+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
APKFDSVGJQXUKY-IPIYRUKFSA-N

> <PUBCHEM_XLOGP3_AA>
0

> <PUBCHEM_EXACT_MASS>
923.488

> <PUBCHEM_MOLECULAR_FORMULA>
C47H73NO17

> <PUBCHEM_MOLECULAR_WEIGHT>
924.091

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C=CC=CC=CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC(C(CCC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1/C=C/C=C/C=C/C=C/C=C/C=C/C=C[C@H](CC2C(C(C[C@](O2)(CC(CC(C(CCC(CC(CC(=O)O[C@H]([C@@H]([C@@H]1O)C)C)O)O)O)O)O)O)O)C(=O)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)O)N)O

> <PUBCHEM_CACTVS_TPSA>
320

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
923.488

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
65

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
11

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
8

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
6

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
24

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
32  10  6
34  11  5
36  12  3
42  13  3
44  14  3
48  16  5
33  18  6
19  2  5
20  25  3
21  28  3
22  3  3
35  39  6
37  41  1
27  4  6
30  4  6
47  53  6
49  54  6
50  55  6
26  6  3
31  9  3

$$$$
118797679
  -OEChem-03091715332D

138140  0     1  0  0  0  0  0999 V2000
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    5.1350    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5232    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1254    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1254    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6579    3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8608    3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9258    3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1288    3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4714   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8699    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1982    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9303   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1938    3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3967    3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9303    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2594   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9914    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4662    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2594   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6623   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5284   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9914   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6001    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7987    2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5957    2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3944    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1674   -1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3944   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5474   -0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7297    3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9326    3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6623   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3944   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976    3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006    3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450    1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7130    3.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930    2.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269    0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469   -0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
 19  2  1  1  0  0  0
  2 79  1  0  0  0  0
 22  3  1  6  0  0  0
  3 81  1  0  0  0  0
 27  4  1  1  0  0  0
 30  4  1  6  0  0  0
  5 30  1  0  0  0  0
  5 35  1  0  0  0  0
 26  6  1  1  0  0  0
  6 89  1  0  0  0  0
  7 28  1  0  0  0  0
  7 92  1  0  0  0  0
  8 28  2  0  0  0  0
 31  9  1  1  0  0  0
  9100  1  0  0  0  0
 32 10  1  6  0  0  0
 10101  1  0  0  0  0
 34 11  1  1  0  0  0
 11104  1  0  0  0  0
 36 12  1  1  0  0  0
 12105  1  0  0  0  0
 42 13  1  1  0  0  0
 13113  1  0  0  0  0
 44 14  1  1  0  0  0
 14121  1  0  0  0  0
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 48 16  1  1  0  0  0
 16129  1  0  0  0  0
 17 52  2  0  0  0  0
 33 18  1  6  0  0  0
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 18 99  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 20 66  1  1  0  0  0
 21 22  1  0  0  0  0
 21 28  1  1  0  0  0
 21 67  1  0  0  0  0
 22 23  1  0  0  0  0
 22 68  1  0  0  0  0
 23 69  1  0  0  0  0
 23 70  1  0  0  0  0
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 25 27  1  0  0  0  0
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 27 37  1  0  0  0  0
 27 76  1  0  0  0  0
 29 31  1  0  0  0  0
 29 77  1  0  0  0  0
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 30 32  1  0  0  0  0
 30 80  1  0  0  0  0
 31 36  1  0  0  0  0
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 35 39  1  6  0  0  0
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 36 38  1  0  0  0  0
 36 87  1  0  0  0  0
 37 41  2  3  0  0  0
 37 88  1  0  0  0  0
 38 40  1  0  0  0  0
 38 90  1  0  0  0  0
 38 91  1  0  0  0  0
 39 93  1  0  0  0  0
 39 94  1  0  0  0  0
 39 95  1  0  0  0  0
 40 42  1  0  0  0  0
 40 96  1  0  0  0  0
 40 97  1  0  0  0  0
 41 45  1  0  0  0  0
 41102  1  0  0  0  0
 42 43  1  0  0  0  0
 42103  1  0  0  0  0
 43 44  1  0  0  0  0
 43106  1  0  0  0  0
 43107  1  0  0  0  0
 44 46  1  0  0  0  0
 44108  1  0  0  0  0
 45 51  2  3  0  0  0
 45109  1  0  0  0  0
 46 52  1  0  0  0  0
 46111  1  0  0  0  0
 46112  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 53  1  6  0  0  0
 47110  1  0  0  0  0
 48 50  1  0  0  0  0
 48114  1  0  0  0  0
 49 54  1  6  0  0  0
 49115  1  0  0  0  0
 50 55  1  6  0  0  0
 50 56  1  0  0  0  0
 50116  1  0  0  0  0
 51 57  1  0  0  0  0
 51117  1  0  0  0  0
 53118  1  0  0  0  0
 53119  1  0  0  0  0
 53120  1  0  0  0  0
 54122  1  0  0  0  0
 54123  1  0  0  0  0
 54124  1  0  0  0  0
 55125  1  0  0  0  0
 55126  1  0  0  0  0
 55127  1  0  0  0  0
 56 58  2  3  0  0  0
 56128  1  0  0  0  0
 57 59  2  3  0  0  0
 57130  1  0  0  0  0
 58 60  1  0  0  0  0
 58131  1  0  0  0  0
 59 61  1  0  0  0  0
 59132  1  0  0  0  0
 60 62  2  3  0  0  0
 60133  1  0  0  0  0
 61 63  2  0  0  0  0
 61134  1  0  0  0  0
 62 64  1  0  0  0  0
 62135  1  0  0  0  0
 63 65  1  0  0  0  0
 63136  1  0  0  0  0
 64 65  2  3  0  0  0
 64137  1  0  0  0  0
 65138  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
118797679

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1670

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
18

> <PUBCHEM_CACTVS_HBOND_DONOR>
12

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+PgAAAAAAAAAAAAAAAAAAAAAAAAAkSAAAAAAAAAAAAAAAHgAQCAAADTzxgAcCCABABgCIACDSCAAAAAAgAAAICIEAAAgbFBYAoQAiUAAH8AAPoAPI7OzOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,3R,10Z,18S,19R,20R,21S,25R,27R,30R,31R,33S,35R,37S,38R)-3-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-19,25,27,30,31,33,35,37-octahydroxy-18,20,21-trimethyl-23-oxo-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,3R,10Z,18S,19R,20R,21S,25R,27R,30R,31R,33S,35R,37S,38R)-3-[[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyl-2-oxanyl]oxy]-19,25,27,30,31,33,35,37-octahydroxy-18,20,21-trimethyl-23-oxo-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(1S,3R,10Z,18S,19R,20R,21S,25R,27R,30R,31R,33S,35R,37S,38R)-3-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-19,25,27,30,31,33,35,37-octahydroxy-18,20,21-trimethyl-23-oxo-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,3R,10Z,18S,19R,20R,21S,25R,27R,30R,31R,33S,35R,37S,38R)-3-[(2R,3S,4S,5S,6R)-4-azanyl-6-methyl-3,5-bis(oxidanyl)oxan-2-yl]oxy-18,20,21-trimethyl-19,25,27,30,31,33,35,37-octakis(oxidanyl)-23-oxidanylidene-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,3R,10Z,18S,19R,20R,21S,25R,27R,30R,31R,33S,35R,37S,38R)-3-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-19,25,27,30,31,33,35,37-octahydroxy-23-keto-18,20,21-trimethyl-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C47H73NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-33(51)22-36(53)35(52)20-19-31(49)21-32(50)23-39(55)62-29(3)28(2)42(27)56/h5-18,27-38,40-44,46,49-54,56-58,61H,19-26,48H2,1-4H3,(H,59,60)/b6-5-,9-7?,10-8?,13-11?,14-12?,17-15?,18-16?/t27-,28-,29-,30+,31+,32+,33-,34-,35+,36+,37-,38-,40+,41-,42+,43+,44-,46-,47+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
APKFDSVGJQXUKY-ZTFQBDBBSA-N

> <PUBCHEM_XLOGP3_AA>
0

> <PUBCHEM_EXACT_MASS>
923.488

> <PUBCHEM_MOLECULAR_FORMULA>
C47H73NO17

> <PUBCHEM_MOLECULAR_WEIGHT>
924.091

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C=CC=CC=CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC(C(CCC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1C=CC=CC=C/C=C\C=CC=CC=C[C@@H](C[C@H]2[C@@H]([C@H](C[C@](O2)(C[C@H](C[C@H]([C@@H](CC[C@H](C[C@H](CC(=O)O[C@H]([C@@H]([C@@H]1O)C)C)O)O)O)O)O)O)O)C(=O)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)O)N)O

> <PUBCHEM_CACTVS_TPSA>
320

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
923.488

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
65

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
19

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
6

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
24

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
32  10  6
34  11  5
36  12  5
42  13  5
44  14  5
48  16  5
33  18  6
19  2  5
20  66  5
21  28  5
22  3  6
35  39  6
37  41  1
27  4  5
30  4  6
45  51  1
47  53  6
49  54  6
50  55  6
56  58  1
57  59  1
26  6  5
60  62  1
64  65  1
31  9  5

$$$$
118705500
  -OEChem-03091715332D

138140  0     1  0  0  0  0  0999 V2000
   16.3933    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9914    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1254   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8574    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9914    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8574   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
118705500

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1670

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
18

> <PUBCHEM_CACTVS_HBOND_DONOR>
12

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+PgAAAAAAAAAAAAAAAAAAAAAAAAAkSAAAAAAAAAAAAAAAHgAQCAAADTzxgAcCCABABgCIACDSCAAAAAAgAAAICIEAAAgbFBYAoQAiUAAH8AAPoAPI7OzOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,3R,4E,6E,8E,10E,14E,16E,18S,19R,20R,21S,25R,27R,30R,31R,33S,35R,37S,38R)-3-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-19,25,27,30,31,33,35,37-octahydroxy-18,20,21-trimethyl-23-oxo-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,3R,4E,6E,8E,10E,14E,16E,18S,19R,20R,21S,25R,27R,30R,31R,33S,35R,37S,38R)-3-[[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyl-2-oxanyl]oxy]-19,25,27,30,31,33,35,37-octahydroxy-18,20,21-trimethyl-23-oxo-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(1S,3R,4E,6E,8E,10E,14E,16E,18S,19R,20R,21S,25R,27R,30R,31R,33S,35R,37S,38R)-3-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-19,25,27,30,31,33,35,37-octahydroxy-18,20,21-trimethyl-23-oxo-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,3R,4E,6E,8E,10E,14E,16E,18S,19R,20R,21S,25R,27R,30R,31R,33S,35R,37S,38R)-3-[(2R,3S,4S,5S,6R)-4-azanyl-6-methyl-3,5-bis(oxidanyl)oxan-2-yl]oxy-18,20,21-trimethyl-19,25,27,30,31,33,35,37-octakis(oxidanyl)-23-oxidanylidene-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,3R,4E,6E,8E,10E,14E,16E,18S,19R,20R,21S,25R,27R,30R,31R,33S,35R,37S,38R)-3-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-19,25,27,30,31,33,35,37-octahydroxy-23-keto-18,20,21-trimethyl-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C47H73NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-33(51)22-36(53)35(52)20-19-31(49)21-32(50)23-39(55)62-29(3)28(2)42(27)56/h5-18,27-38,40-44,46,49-54,56-58,61H,19-26,48H2,1-4H3,(H,59,60)/b6-5+,9-7?,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28-,29-,30+,31+,32+,33-,34-,35+,36+,37-,38-,40+,41-,42+,43+,44-,46-,47+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
APKFDSVGJQXUKY-VTPNKFOWSA-N

> <PUBCHEM_XLOGP3_AA>
0

> <PUBCHEM_EXACT_MASS>
923.488

> <PUBCHEM_MOLECULAR_FORMULA>
C47H73NO17

> <PUBCHEM_MOLECULAR_WEIGHT>
924.091

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C=CC=CC=CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC(C(CCC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@@H](C[C@H]2[C@@H]([C@H](C[C@](O2)(C[C@H](C[C@H]([C@@H](CC[C@H](C[C@H](CC(=O)O[C@H]([C@@H]([C@@H]1O)C)C)O)O)O)O)O)O)O)C(=O)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)O)N)O

> <PUBCHEM_CACTVS_TPSA>
320

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
923.488

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
65

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
19

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
6

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
24

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
32  10  6
34  11  5
36  12  5
42  13  5
44  14  5
48  16  5
33  18  6
19  2  5
20  66  5
21  28  5
22  3  6
35  39  6
27  4  5
30  4  6
47  53  6
49  54  6
50  55  6
26  6  5
64  65  1
31  9  5

$$$$
102601801
  -OEChem-03091715332D

 77 81  0     1  0  0  0  0  0999 V2000
    4.3958   -3.9247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298   -2.4247    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5298   -1.4247    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5836   -2.7294    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.3208   -3.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958   -0.9247    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3958   -2.9247    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2619   -1.4247    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5836   -1.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -2.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1719   -0.9178    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1799    0.1238    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3798    0.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298   -0.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2778    0.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1679    0.4336    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1550   -1.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7694   -0.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1876    1.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4859    1.3817    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2619   -4.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    1.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8238    2.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7840    2.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7640    2.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0820    3.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0621    3.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4199    4.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1221   -3.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9908   -3.9219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8950   -3.6307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1287   -0.4940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9328   -3.2347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9947   -1.8553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8346   -0.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0462   -0.8107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391   -1.5099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391   -2.3394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4739   -3.0073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8725   -2.3170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2520   -1.7640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1618    0.6972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7706    0.0014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1498   -0.4247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298    0.1953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9098   -0.4247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6751    1.1206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8769    1.1175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0086    0.5590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8996   -1.8078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6900   -1.5562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2270   -0.8276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2334    0.0019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8076    1.1190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1924    1.7437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5676    1.1285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8783    1.2585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9519   -4.9616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7988   -4.7347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5719   -3.8877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4818    0.9606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0791    1.4883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2885    2.5416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4133    2.5958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3592    1.7206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7682    3.1483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1708    2.6205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7798    2.1073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3772    2.6350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4925    3.2106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8846    4.8351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0094    4.8893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9553    4.0142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1853    3.2663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6697    3.9971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9389    4.4815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  1  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 33  1  6  0  0  0
  7 11  1  0  0  0  0
  7 34  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 35  1  1  0  0  0
  9 10  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 12 42  1  6  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 20  1  1  0  0  0
 14 16  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  1  0  0  0  0
 17 50  1  6  0  0  0
 18 19  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  6  0  0  0
 21 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 23 25  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 25 26  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 26 27  1  0  0  0  0
 26 69  1  0  0  0  0
 26 70  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 71  1  0  0  0  0
 28 75  1  0  0  0  0
 28 76  1  0  0  0  0
 28 77  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
102601801

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
626

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAGAAAAYMAAAAwYMAAAAAAAGDAAAAAGgAAAAAADxSggAICAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAEAAAAAAGAwPAPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H48O/c1-18(2)8-7-9-19(3)22-10-11-23-21-16-25(29-6)28-17-20(28)12-15-27(28,5)24(21)13-14-26(22,23)4/h18-25H,7-17H2,1-6H3/t19-,20?,21+,22-,23+,24+,25-,26-,27-,28?/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DSVYQBSADVVKNY-PDQMVVLISA-N

> <PUBCHEM_XLOGP3_AA>
9.4

> <PUBCHEM_EXACT_MASS>
400.371

> <PUBCHEM_MOLECULAR_FORMULA>
C28H48O

> <PUBCHEM_MOLECULAR_WEIGHT>
400.691

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC(C45C3(CCC4C5)C)OC)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H](C45[C@@]3(CCC4C5)C)OC)C

> <PUBCHEM_CACTVS_TPSA>
9.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
400.371

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
7  1  5
12  42  6
13  20  5
17  50  6
2  5  3
21  24  6
3  15  5
4  5  3
6  33  6
8  35  5

$$$$
91827561
  -OEChem-03091715332D

138140  0     1  0  0  0  0  0999 V2000
   16.3933    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9914    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1254   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8574    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9914    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8574   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1254   -4.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933    2.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.2594    1.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1254    1.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1254    2.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.2594    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
91827561

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1670

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
18

> <PUBCHEM_CACTVS_HBOND_DONOR>
12

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+PgAAAAAAAAAAAAAAAAAAAAAAAAAkSAAAAAAAAAAAAAAAHgAQCAAADTzxgAcCCABABgCIACDSCAAAAAAgAAAICIEAAAgbFBYAoQAiUAAH8AAPoAPI7OzOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,3R,4Z,6Z,8Z,10Z,12Z,14Z,16Z,18S,19R,20R,21S,25R,27R,30R,31R,33S,35R,37S,38R)-3-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-19,25,27,30,31,33,35,37-octahydroxy-18,20,21-trimethyl-23-oxo-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,3R,4Z,6Z,8Z,10Z,12Z,14Z,16Z,18S,19R,20R,21S,25R,27R,30R,31R,33S,35R,37S,38R)-3-[[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyl-2-oxanyl]oxy]-19,25,27,30,31,33,35,37-octahydroxy-18,20,21-trimethyl-23-oxo-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(1S,3R,4Z,6Z,8Z,10Z,12Z,14Z,16Z,18S,19R,20R,21S,25R,27R,30R,31R,33S,35R,37S,38R)-3-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-19,25,27,30,31,33,35,37-octahydroxy-18,20,21-trimethyl-23-oxo-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,3R,4Z,6Z,8Z,10Z,12Z,14Z,16Z,18S,19R,20R,21S,25R,27R,30R,31R,33S,35R,37S,38R)-3-[(2R,3S,4S,5S,6R)-4-azanyl-6-methyl-3,5-bis(oxidanyl)oxan-2-yl]oxy-18,20,21-trimethyl-19,25,27,30,31,33,35,37-octakis(oxidanyl)-23-oxidanylidene-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,3R,4Z,6Z,8Z,10Z,12Z,14Z,16Z,18S,19R,20R,21S,25R,27R,30R,31R,33S,35R,37S,38R)-3-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-19,25,27,30,31,33,35,37-octahydroxy-23-keto-18,20,21-trimethyl-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C47H73NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-33(51)22-36(53)35(52)20-19-31(49)21-32(50)23-39(55)62-29(3)28(2)42(27)56/h5-18,27-38,40-44,46,49-54,56-58,61H,19-26,48H2,1-4H3,(H,59,60)/b6-5-,9-7-,10-8-,13-11-,14-12-,17-15-,18-16-/t27-,28-,29-,30+,31+,32+,33-,34-,35+,36+,37-,38-,40+,41-,42+,43+,44-,46-,47+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
APKFDSVGJQXUKY-ZNVUZQDLSA-N

> <PUBCHEM_XLOGP3_AA>
0

> <PUBCHEM_EXACT_MASS>
923.488

> <PUBCHEM_MOLECULAR_FORMULA>
C47H73NO17

> <PUBCHEM_MOLECULAR_WEIGHT>
924.091

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C=CC=CC=CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC(C(CCC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1/C=C\C=C/C=C\C=C/C=C\C=C/C=C\[C@@H](C[C@H]2[C@@H]([C@H](C[C@](O2)(C[C@H](C[C@H]([C@@H](CC[C@H](C[C@H](CC(=O)O[C@H]([C@@H]([C@@H]1O)C)C)O)O)O)O)O)O)O)C(=O)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)O)N)O

> <PUBCHEM_CACTVS_TPSA>
320

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
923.488

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
65

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
19

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
7

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
32  10  6
34  11  5
36  12  5
42  13  5
44  14  5
48  16  5
33  18  6
19  2  5
20  66  5
21  28  5
22  3  6
35  39  6
27  4  5
30  4  6
47  53  6
49  54  6
50  55  6
26  6  5
31  9  5

$$$$
71311649
  -OEChem-03091715332D

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 63136  1  0  0  0  0
 64 65  2  0  0  0  0
 64137  1  0  0  0  0
 65138  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71311649

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1670

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
18

> <PUBCHEM_CACTVS_HBOND_DONOR>
12

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+PgAAAAAAAAAAAAAAAAAAAAAAAAAkSAAAAAAAAAAAAAAAHgAQCAAADTzxgAcCCABABgCIACDSCAAAAAAgAAAICIEAAAgbFBYAoQAiUAAH8AAPoAPI7OzOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,3R,6E,8E,10E,12E,14Z,16E,18S,19R,20R,21S,25R,27R,30R,31R,33S,35R,37S,38R)-3-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-19,25,27,30,31,33,35,37-octahydroxy-18,20,21-trimethyl-23-oxo-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,3R,6E,8E,10E,12E,14Z,16E,18S,19R,20R,21S,25R,27R,30R,31R,33S,35R,37S,38R)-3-[[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyl-2-oxanyl]oxy]-19,25,27,30,31,33,35,37-octahydroxy-18,20,21-trimethyl-23-oxo-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(1S,3R,6E,8E,10E,12E,14Z,16E,18S,19R,20R,21S,25R,27R,30R,31R,33S,35R,37S,38R)-3-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-19,25,27,30,31,33,35,37-octahydroxy-18,20,21-trimethyl-23-oxo-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,3R,6E,8E,10E,12E,14Z,16E,18S,19R,20R,21S,25R,27R,30R,31R,33S,35R,37S,38R)-3-[(2R,3S,4S,5S,6R)-4-azanyl-6-methyl-3,5-bis(oxidanyl)oxan-2-yl]oxy-18,20,21-trimethyl-19,25,27,30,31,33,35,37-octakis(oxidanyl)-23-oxidanylidene-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,3R,6E,8E,10E,12E,14Z,16E,18S,19R,20R,21S,25R,27R,30R,31R,33S,35R,37S,38R)-3-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-19,25,27,30,31,33,35,37-octahydroxy-23-keto-18,20,21-trimethyl-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C47H73NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-33(51)22-36(53)35(52)20-19-31(49)21-32(50)23-39(55)62-29(3)28(2)42(27)56/h5-18,27-38,40-44,46,49-54,56-58,61H,19-26,48H2,1-4H3,(H,59,60)/b6-5+,9-7+,10-8+,13-11-,14-12+,17-15+,18-16?/t27-,28-,29-,30+,31+,32+,33-,34-,35+,36+,37-,38-,40+,41-,42+,43+,44-,46-,47+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
APKFDSVGJQXUKY-RTEVYFNJSA-N

> <PUBCHEM_XLOGP3_AA>
0

> <PUBCHEM_EXACT_MASS>
923.488

> <PUBCHEM_MOLECULAR_FORMULA>
C47H73NO17

> <PUBCHEM_MOLECULAR_WEIGHT>
924.091

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C=CC=CC=CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC(C(CCC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1/C=C/C=C\C=C\C=C\C=C\C=C\C=C[C@@H](C[C@H]2[C@@H]([C@H](C[C@](O2)(C[C@H](C[C@H]([C@@H](CC[C@H](C[C@H](CC(=O)O[C@H]([C@@H]([C@@H]1O)C)C)O)O)O)O)O)O)O)C(=O)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)O)N)O

> <PUBCHEM_CACTVS_TPSA>
320

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
923.488

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
65

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
19

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
6

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
32  10  6
34  11  5
36  12  5
42  13  5
44  14  5
48  16  5
33  18  6
19  2  5
20  66  5
21  28  5
22  3  6
35  39  6
37  41  1
27  4  5
30  4  6
47  53  6
49  54  6
50  55  6
26  6  5
31  9  5

$$$$
60123450
  -OEChem-03091715332D

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 34 35  1  0  0  0  0
 34 85  1  0  0  0  0
 34 86  1  0  0  0  0
 35 87  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60123450

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
784

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAijSiAAAAAAgAAAACAEAAAgAABIAAQACAAAEwAAIAAOIxvAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-oxopentanoate

> <PUBCHEM_IUPAC_CAS_NAME>
5-oxopentanoic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-oxopentanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-oxidanylidenepentanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-ketovaleric acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C32H52O3/c1-22(2)9-8-10-23(3)27-14-15-28-26-13-12-24-21-25(35-30(34)11-6-7-20-33)16-18-31(24,4)29(26)17-19-32(27,28)5/h12,20,22-23,25-29H,6-11,13-19,21H2,1-5H3/t23-,25+,26+,27-,28+,29+,31+,32-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
TVTIODHNLJUDPS-PTHRTHQKSA-N

> <PUBCHEM_XLOGP3_AA>
8.8

> <PUBCHEM_EXACT_MASS>
484.392

> <PUBCHEM_MOLECULAR_FORMULA>
C32H52O3

> <PUBCHEM_MOLECULAR_WEIGHT>
484.765

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CCCC=O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)CCCC=O)C)C

> <PUBCHEM_CACTVS_TPSA>
43.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
484.392

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
24  1  5
10  20  5
15  25  6
4  16  5
5  36  6
6  37  5
7  38  6
8  39  6

$$$$
56842881
  -OEChem-03091715332D

 76 78  0     1  0  0  0  0  0999 V2000
    2.6200   -0.7415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -4.2056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7181   -4.1075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7181   -0.1075    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7181   -1.1075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6643    0.1973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8520   -1.6075    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9860   -1.1075    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.8520    0.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6643   -1.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2479   -0.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9860   -0.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200   -1.6075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9750    1.1478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7181    0.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8520   -2.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200   -2.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9535    1.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200   -1.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200   -0.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3071    1.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200   -3.3395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -2.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200   -3.3395    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7181   -3.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2641    2.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2426    2.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5533    3.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5318    3.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8854    4.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8080   -1.9527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5040    0.3291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3890   -1.9175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9860   -1.7275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2506    0.8675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4535    0.8675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4133   -1.9791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2017   -1.7214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7088   -1.0222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7088   -0.1928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7740    0.4751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3754   -0.2151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1676    1.7371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3381    0.8925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7181    1.5125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981    0.8925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2415   -2.4998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6400   -3.1901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0950   -2.8720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0950   -2.0750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9740    0.7343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5673    1.2666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7400   -0.6075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200    0.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -0.6075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7686    2.3061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8930    2.3535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8456    1.4780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0123   -3.9501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7026   -3.5516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1450   -2.0750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1450   -2.8720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -3.3395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2550   -2.7975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2436    2.9242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6503    2.3919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2632    1.8911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8564    2.4234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.2056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9674    2.9998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3469    4.6196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4714    4.6670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4240    3.7915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6597    3.0608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1385    3.7953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4039    4.2742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
 24  2  1  1  0  0  0
  2 69  1  0  0  0  0
  3 25  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  1  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 31  1  6  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 32  1  6  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 33  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 34  1  0  0  0  0
  9 12  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 11  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 17  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  1  0  0  0
 14 18  1  0  0  0  0
 14 21  1  6  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 25  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 22  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 26  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 23  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 24  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 23 24  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 63  1  0  0  0  0
 25 64  1  0  0  0  0
 26 27  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
 27 28  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 70  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 29 76  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56842881

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
613

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYAAAAAAAAGAAAAAAGgAACAAADxSggAICAAAAAgAIAIgQgAAAAAAAAAAAAAEAAAAAEBYAAAAAQAAEIAAAAAGIzPDPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(1R,3aS,7aR)-1-[(1R)-1,5-dimethylhexyl]-5-[(1S,4R)-4-hydroxy-1-methyl-2-oxo-cyclohexyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetaldehyde

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(1R,3aS,7aR)-5-[(1S,4R)-4-hydroxy-1-methyl-2-oxocyclohexyl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetaldehyde

> <PUBCHEM_IUPAC_NAME>
2-[(1R,3aS,7aR)-5-[(1S,4R)-4-hydroxy-1-methyl-2-oxocyclohexyl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetaldehyde

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-5-[(1S,4R)-1-methyl-4-oxidanyl-2-oxidanylidene-cyclohexyl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]ethanal

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(1R,3aS,7aR)-1-[(1R)-1,5-dimethylhexyl]-5-[(1S,4R)-4-hydroxy-2-keto-1-methyl-cyclohexyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetaldehyde

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O3/c1-18(2)7-6-8-19(3)22-9-10-23-21(13-16-28)24(12-15-26(22,23)4)27(5)14-11-20(29)17-25(27)30/h16,18-24,29H,6-15,17H2,1-5H3/t19-,20-,21?,22-,23+,24?,26-,27+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YAKOGNWFSAFQBB-NPOPOJHFSA-N

> <PUBCHEM_XLOGP3_AA>
6.7

> <PUBCHEM_EXACT_MASS>
418.345

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O3

> <PUBCHEM_MOLECULAR_WEIGHT>
418.662

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC(C2CC=O)C3(CCC(CC3=O)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC(C2CC=O)[C@@]3(CC[C@H](CC3=O)O)C)C

> <PUBCHEM_CACTVS_TPSA>
54.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
418.345

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  20  5
14  21  6
24  2  5
4  15  5
5  31  6
6  32  6
7  16  3
8  12  3

$$$$
54488758
  -OEChem-03091715332D

 79 82  0     1  0  0  0  0  0999 V2000
    3.7320   -3.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -2.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251   -0.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1251   -1.6074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2591   -2.1074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3931   -1.6074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.0713   -0.3027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2591   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4831   -2.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0713   -1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6550   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2752   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3820    0.6478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1251    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0574    1.8919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 13 44  1  0  0  0  0
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 14 24  1  6  0  0  0
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 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
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 19 55  1  0  0  0  0
 20 23  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 23  1  0  0  0  0
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 21 59  1  0  0  0  0
 22 25  1  0  0  0  0
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 22 61  1  0  0  0  0
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 25 26  1  0  0  0  0
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 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 70  1  0  0  0  0
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 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 29 76  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 31 77  1  0  0  0  0
 31 78  1  0  0  0  0
 31 79  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54488758

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
693

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiDSCAAAAAAgAAAACAAAAAgAAAIAAQACAAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(10R,13R,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(10R,13R,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-20,23-27H,7-9,11-18H2,1-6H3/t20-,23?,24?,25-,26?,27?,28+,29-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XUGISPSHIFXEHZ-KKLJBGHBSA-N

> <PUBCHEM_XLOGP3_AA>
9.1

> <PUBCHEM_EXACT_MASS>
428.365

> <PUBCHEM_MOLECULAR_FORMULA>
C29H48O2

> <PUBCHEM_MOLECULAR_WEIGHT>
428.701

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CCC(C4)OC(=O)C)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
428.365

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  3
14  24  6
3  15  5
4  10  3
5  13  3
6  11  3
7  35  6
9  19  5

$$$$
53997770
  -OEChem-03091715332D

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 30 73  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53997770

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
642

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAADAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAFAIAAQAAUAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-7-hydroperoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,8S,9S,10R,13R,14S,17R)-7-hydroperoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-7-hydroperoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-7-(dioxidanyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-7-hydroperoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O3/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)30-29/h16-18,20-25,28-29H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,24?,25+,26+,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KJIGLXGIVLBXCF-UOQFGJKXSA-N

> <PUBCHEM_XLOGP3_AA>
7.5

> <PUBCHEM_EXACT_MASS>
418.345

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O3

> <PUBCHEM_MOLECULAR_WEIGHT>
418.662

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)OO)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(C=C4[C@@]3(CC[C@@H](C4)O)C)OO)C

> <PUBCHEM_CACTVS_TPSA>
49.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
418.345

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  1  3
10  20  5
15  25  6
24  2  5
4  16  5
5  31  6
6  32  5
7  33  6
8  34  6

$$$$
53486284
  -OEChem-03091715332D

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M  END
> <PUBCHEM_COMPOUND_CID>
53486284

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1670

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
18

> <PUBCHEM_CACTVS_HBOND_DONOR>
12

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+PgAAAAAAAAAAAAAAAAAAAAAAAAAkSAAAAAAAAAAAAAAAHgAQCAAADTzxgAcCCABABgCIACDSCAAAAAAgAAAICIEAAAgbFBYAoQAiUAAH8AAPoAPI7OzOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,3R,4E,6E,8E,10E,12E,14E,16E,18S,19R,20S,21S,25S,27S,30S,31S,33R,35R,37S,38R)-3-[(3R,4R,5R,6S)-4-amino-3,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-19,25,27,30,31,33,35,37-octahydroxy-18,20,21-trimethyl-23-oxo-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,3R,4E,6E,8E,10E,12E,14E,16E,18S,19R,20S,21S,25S,27S,30S,31S,33R,35R,37S,38R)-3-[[(3R,4R,5R,6S)-4-amino-3,5-dihydroxy-6-methyl-2-oxanyl]oxy]-19,25,27,30,31,33,35,37-octahydroxy-18,20,21-trimethyl-23-oxo-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(1S,3R,4E,6E,8E,10E,12E,14E,16E,18S,19R,20S,21S,25S,27S,30S,31S,33R,35R,37S,38R)-3-[(3R,4R,5R,6S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-19,25,27,30,31,33,35,37-octahydroxy-18,20,21-trimethyl-23-oxo-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,3R,4E,6E,8E,10E,12E,14E,16E,18S,19R,20S,21S,25S,27S,30S,31S,33R,35R,37S,38R)-3-[(3R,4R,5R,6S)-4-azanyl-6-methyl-3,5-bis(oxidanyl)oxan-2-yl]oxy-18,20,21-trimethyl-19,25,27,30,31,33,35,37-octakis(oxidanyl)-23-oxidanylidene-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,3R,4E,6E,8E,10E,12E,14E,16E,18S,19R,20S,21S,25S,27S,30S,31S,33R,35R,37S,38R)-3-[(3R,4R,5R,6S)-4-amino-3,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-19,25,27,30,31,33,35,37-octahydroxy-23-keto-18,20,21-trimethyl-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C47H73NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-33(51)22-36(53)35(52)20-19-31(49)21-32(50)23-39(55)62-29(3)28(2)42(27)56/h5-18,27-38,40-44,46,49-54,56-58,61H,19-26,48H2,1-4H3,(H,59,60)/b6-5+,9-7+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28+,29-,30-,31-,32-,33+,34-,35-,36-,37-,38-,40+,41+,42+,43-,44+,46?,47+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
APKFDSVGJQXUKY-DWAWPBLRSA-N

> <PUBCHEM_XLOGP3_AA>
0

> <PUBCHEM_EXACT_MASS>
923.488

> <PUBCHEM_MOLECULAR_FORMULA>
C47H73NO17

> <PUBCHEM_MOLECULAR_WEIGHT>
924.091

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C=CC=CC=CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC(C(CCC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@@H](C[C@H]2[C@@H]([C@H](C[C@](O2)(C[C@@H](C[C@@H]([C@H](CC[C@@H](C[C@@H](CC(=O)O[C@H]([C@H]([C@@H]1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)N)O

> <PUBCHEM_CACTVS_TPSA>
320

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
923.488

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
65

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
18

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
7

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
32  10  5
34  11  6
36  12  6
42  13  6
44  14  6
48  16  5
33  18  5
19  2  5
20  66  5
21  28  5
22  3  6
30  80  3
35  39  5
27  4  5
47  53  5
49  54  6
50  55  6
26  6  6
31  9  6

$$$$
49867934
  -OEChem-03091715332D

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   15.1288    3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4714   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8699    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1982    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9303   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1938    3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3967    3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9303    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2594   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9914    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4662    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2594   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6623   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5284   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9914   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6001    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7987    2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5957    2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3944    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1674   -1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3944   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5474   -0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7297    3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9326    3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6623   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3944   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976    3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006    3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450    1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7130    3.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930    2.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269    0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469   -0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8671    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
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 22  3  1  6  0  0  0
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 27  4  1  1  0  0  0
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 26  6  1  1  0  0  0
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 31  9  1  1  0  0  0
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 46112  1  0  0  0  0
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 62135  1  0  0  0  0
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 64 65  2  0  0  0  0
 64137  1  0  0  0  0
 65138  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49867934

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1670

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
18

> <PUBCHEM_CACTVS_HBOND_DONOR>
12

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+PgAAAAAAAAAAAAAAAAAAAAAAAAAkSAAAAAAAAAAAAAAAHgAQCAAADTzxgAcCCABABgCIACDSCAAAAAAgAAAICIEAAAgbFBYAoQAiUAAH8AAPoAPI7OzOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,3R,4E,6E,8E,10E,12E,14E,16E,18S,19R,20R,21S,25R,27R,30R,31R,33S,37S,38R)-3-[(3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-19,25,27,30,31,33,35,37-octahydroxy-18,20,21-trimethyl-23-oxo-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,3R,4E,6E,8E,10E,12E,14E,16E,18S,19R,20R,21S,25R,27R,30R,31R,33S,37S,38R)-3-[[(3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyl-2-oxanyl]oxy]-19,25,27,30,31,33,35,37-octahydroxy-18,20,21-trimethyl-23-oxo-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(1S,3R,4E,6E,8E,10E,12E,14E,16E,18S,19R,20R,21S,25R,27R,30R,31R,33S,37S,38R)-3-[(3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-19,25,27,30,31,33,35,37-octahydroxy-18,20,21-trimethyl-23-oxo-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,3R,4E,6E,8E,10E,12E,14E,16E,18S,19R,20R,21S,25R,27R,30R,31R,33S,37S,38R)-3-[(3S,4S,5S,6R)-4-azanyl-6-methyl-3,5-bis(oxidanyl)oxan-2-yl]oxy-18,20,21-trimethyl-19,25,27,30,31,33,35,37-octakis(oxidanyl)-23-oxidanylidene-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,3R,4E,6E,8E,10E,12E,14E,16E,18S,19R,20R,21S,25R,27R,30R,31R,33S,37S,38R)-3-[(3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-19,25,27,30,31,33,35,37-octahydroxy-23-keto-18,20,21-trimethyl-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C47H73NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-33(51)22-36(53)35(52)20-19-31(49)21-32(50)23-39(55)62-29(3)28(2)42(27)56/h5-18,27-38,40-44,46,49-54,56-58,61H,19-26,48H2,1-4H3,(H,59,60)/b6-5+,9-7+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28-,29-,30+,31+,32+,33-,34-,35+,36+,37-,38-,40+,41-,42+,43+,44-,46?,47?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
APKFDSVGJQXUKY-DLFSFANISA-N

> <PUBCHEM_XLOGP3_AA>
0

> <PUBCHEM_EXACT_MASS>
923.488

> <PUBCHEM_MOLECULAR_FORMULA>
C47H73NO17

> <PUBCHEM_MOLECULAR_WEIGHT>
924.091

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C=CC=CC=CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC(C(CCC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@@H](C[C@H]2[C@@H]([C@H](CC(O2)(C[C@H](C[C@H]([C@@H](CC[C@H](C[C@H](CC(=O)O[C@H]([C@@H]([C@@H]1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3[C@H]([C@H]([C@@H]([C@H](O3)C)O)N)O

> <PUBCHEM_CACTVS_TPSA>
320

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
923.488

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
65

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
17

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
7

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
32  10  6
34  11  5
36  12  5
42  13  5
44  14  5
48  16  5
33  18  6
19  2  3
20  66  5
21  28  5
22  3  6
35  39  6
27  4  5
30  4  3
47  53  6
49  54  6
50  55  6
26  6  5
31  9  5

$$$$
46783793
  -OEChem-03091715332D

138140  0     1  0  0  0  0  0999 V2000
   16.3933    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9914    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1254   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8574    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9914    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8574   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1254   -4.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933    2.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.2594    1.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1254    1.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1254    2.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.2594    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
46783793

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1670

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
18

> <PUBCHEM_CACTVS_HBOND_DONOR>
12

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+PgAAAAAAAAAAAAAAAAAAAAAAAAAkSAAAAAAAAAAAAAAAHgAQCAAADTzxgAcCCABABgCIACDSCAAAAAAgAAAICIEAAAgbFBYAoQAiUAAH8AAPoAPI7OzOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,3R,18S,19R,20R,21S,25R,27R,30R,31R,33S,35S,37S,38R)-3-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-19,25,27,30,31,33,35,37-octahydroxy-18,20,21-trimethyl-23-oxo-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,3R,18S,19R,20R,21S,25R,27R,30R,31R,33S,35S,37S,38R)-3-[[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyl-2-oxanyl]oxy]-19,25,27,30,31,33,35,37-octahydroxy-18,20,21-trimethyl-23-oxo-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(1S,3R,18S,19R,20R,21S,25R,27R,30R,31R,33S,35S,37S,38R)-3-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-19,25,27,30,31,33,35,37-octahydroxy-18,20,21-trimethyl-23-oxo-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,3R,18S,19R,20R,21S,25R,27R,30R,31R,33S,35S,37S,38R)-3-[(2R,3S,4S,5S,6R)-4-azanyl-6-methyl-3,5-bis(oxidanyl)oxan-2-yl]oxy-18,20,21-trimethyl-19,25,27,30,31,33,35,37-octakis(oxidanyl)-23-oxidanylidene-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,3R,18S,19R,20R,21S,25R,27R,30R,31R,33S,35S,37S,38R)-3-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-19,25,27,30,31,33,35,37-octahydroxy-23-keto-18,20,21-trimethyl-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C47H73NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-33(51)22-36(53)35(52)20-19-31(49)21-32(50)23-39(55)62-29(3)28(2)42(27)56/h5-18,27-38,40-44,46,49-54,56-58,61H,19-26,48H2,1-4H3,(H,59,60)/t27-,28-,29-,30+,31+,32+,33-,34-,35+,36+,37-,38-,40+,41-,42+,43+,44-,46-,47-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
APKFDSVGJQXUKY-UDAAKRRGSA-N

> <PUBCHEM_XLOGP3_AA>
0

> <PUBCHEM_EXACT_MASS>
923.488

> <PUBCHEM_MOLECULAR_FORMULA>
C47H73NO17

> <PUBCHEM_MOLECULAR_WEIGHT>
924.091

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C=CC=CC=CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC(C(CCC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1C=CC=CC=CC=CC=CC=CC=C[C@@H](C[C@H]2[C@@H]([C@H](C[C@@](O2)(C[C@H](C[C@H]([C@@H](CC[C@H](C[C@H](CC(=O)O[C@H]([C@@H]([C@@H]1O)C)C)O)O)O)O)O)O)O)C(=O)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)O)N)O

> <PUBCHEM_CACTVS_TPSA>
320

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
923.488

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
65

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
19

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
7

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
32  10  6
34  11  5
36  12  5
42  13  5
44  14  5
48  16  5
33  18  6
19  2  6
20  66  5
21  28  5
22  3  6
35  39  6
37  41  1
27  4  5
30  4  6
45  51  1
47  53  6
49  54  6
50  55  6
56  58  1
57  59  1
26  6  5
60  62  1
61  63  1
64  65  1
31  9  5

$$$$
44399170
  -OEChem-03091715332D

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 53119  1  0  0  0  0
 53120  1  0  0  0  0
 54122  1  0  0  0  0
 54123  1  0  0  0  0
 54124  1  0  0  0  0
 55125  1  0  0  0  0
 55126  1  0  0  0  0
 55127  1  0  0  0  0
 56 58  2  0  0  0  0
 56128  1  0  0  0  0
 57 59  2  0  0  0  0
 57130  1  0  0  0  0
 58 60  1  0  0  0  0
 58131  1  0  0  0  0
 59 61  1  0  0  0  0
 59132  1  0  0  0  0
 60 62  2  0  0  0  0
 60133  1  0  0  0  0
 61 63  2  0  0  0  0
 61134  1  0  0  0  0
 62 64  1  0  0  0  0
 62135  1  0  0  0  0
 63 65  1  0  0  0  0
 63136  1  0  0  0  0
 64 65  2  0  0  0  0
 64137  1  0  0  0  0
 65138  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44399170

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1670

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
18

> <PUBCHEM_CACTVS_HBOND_DONOR>
12

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+PgAAAAAAAAAAAAAAAAAAAAAAAAAkSAAAAAAAAAAAAAAAHgAQCAAADTzxgAcCCABABgCIACDSCAAAAAAgAAAICIEAAAgbFBYAoQAiUAAH8AAPoAPI7OzOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3R,4E,6E,8E,10E,12E,14E,16E,18S,19R,20R,21S,25R,27R,30R,31R,33S,35R,37S,38R)-3-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-19,25,27,30,31,33,35,37-octahydroxy-18,20,21-trimethyl-23-oxo-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(3R,4E,6E,8E,10E,12E,14E,16E,18S,19R,20R,21S,25R,27R,30R,31R,33S,35R,37S,38R)-3-[[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyl-2-oxanyl]oxy]-19,25,27,30,31,33,35,37-octahydroxy-18,20,21-trimethyl-23-oxo-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(3R,4E,6E,8E,10E,12E,14E,16E,18S,19R,20R,21S,25R,27R,30R,31R,33S,35R,37S,38R)-3-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-19,25,27,30,31,33,35,37-octahydroxy-18,20,21-trimethyl-23-oxo-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3R,4E,6E,8E,10E,12E,14E,16E,18S,19R,20R,21S,25R,27R,30R,31R,33S,35R,37S,38R)-3-[(2R,3S,4S,5S,6R)-4-azanyl-6-methyl-3,5-bis(oxidanyl)oxan-2-yl]oxy-18,20,21-trimethyl-19,25,27,30,31,33,35,37-octakis(oxidanyl)-23-oxidanylidene-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3R,4E,6E,8E,10E,12E,14E,16E,18S,19R,20R,21S,25R,27R,30R,31R,33S,35R,37S,38R)-3-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-19,25,27,30,31,33,35,37-octahydroxy-23-keto-18,20,21-trimethyl-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C47H73NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-33(51)22-36(53)35(52)20-19-31(49)21-32(50)23-39(55)62-29(3)28(2)42(27)56/h5-18,27-38,40-44,46,49-54,56-58,61H,19-26,48H2,1-4H3,(H,59,60)/b6-5+,9-7+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28-,29-,30+,31+,32+,33-,34-,35+,36+,37-,38?,40+,41-,42+,43+,44-,46-,47+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
APKFDSVGJQXUKY-ZCGADPMASA-N

> <PUBCHEM_XLOGP3_AA>
0

> <PUBCHEM_EXACT_MASS>
923.488

> <PUBCHEM_MOLECULAR_FORMULA>
C47H73NO17

> <PUBCHEM_MOLECULAR_WEIGHT>
924.091

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C=CC=CC=CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC(C(CCC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@@H](CC2[C@@H]([C@H](C[C@](O2)(C[C@H](C[C@H]([C@@H](CC[C@H](C[C@H](CC(=O)O[C@H]([C@@H]([C@@H]1O)C)C)O)O)O)O)O)O)O)C(=O)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)O)N)O

> <PUBCHEM_CACTVS_TPSA>
320

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
923.488

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
65

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
18

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
7

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
32  10  6
34  11  5
36  12  5
42  13  5
44  14  5
48  16  5
33  18  6
19  2  5
20  66  3
21  28  5
22  3  6
35  39  6
27  4  5
30  4  6
47  53  6
49  54  6
50  55  6
26  6  5
31  9  5

$$$$
24779591
  -OEChem-03091715332D

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    2.6169   -4.2239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4615   -3.0990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0244   -1.5891    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1584   -1.0891    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4213   -1.7562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8904   -1.0891    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8904   -0.0891    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8264   -2.6640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.1584   -0.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8366    0.2156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0244    0.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2009   -3.4121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4830   -3.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1258    1.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4150    2.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7256    3.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7041    3.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0578    4.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5255   -1.9542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  9  1  1  1  0  0  0
  1 59  1  0  0  0  0
 22  2  1  1  0  0  0
  2 65  1  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 32  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  1  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 33  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 19  1  1  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 23  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 16  1  0  0  0  0
 12 20  1  0  0  0  0
 12 37  1  6  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 21  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 22  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  6  0  0  0
 20 54  1  0  0  0  0
 21 22  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 57  1  0  0  0  0
 23 58  1  0  0  0  0
 24 26  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 26 27  1  0  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
 27 28  1  0  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 70  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 30 74  1  0  0  0  0
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24779591

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
646

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYMAAAAwYAAAAAAAAGAAAAAAGgAACAAAD1SggAICAAAAAgAIAAgQgAAAAAAAAAAAAAEAAAAAEBYAAAAAQAAFIAAAAAGI7PTPgAAAAAAAAADAAAYQADAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3R,3aR,5bR,8S,9aR,10R)-3-[(1R)-1,5-dimethylhexyl]-8,9a-dihydroxy-3a,5b-dimethyl-2,3,4,5,5a,6,7,8,9,10,10a,10b-dodecahydro-1H-cyclopenta[a]fluorene-10-carbaldehyde

> <PUBCHEM_IUPAC_CAS_NAME>
(3R,3aR,5bR,8S,9aR,10R)-8,9a-dihydroxy-3a,5b-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,6,7,8,9,10,10a,10b-dodecahydro-1H-cyclopenta[a]fluorene-10-carboxaldehyde

> <PUBCHEM_IUPAC_NAME>
(3R,3aR,5bR,8S,9aR,10R)-8,9a-dihydroxy-3a,5b-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,6,7,8,9,10,10a,10b-dodecahydro-1H-cyclopenta[a]fluorene-10-carbaldehyde

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3R,3aR,5bR,8S,9aR,10R)-3a,5b-dimethyl-3-[(2R)-6-methylheptan-2-yl]-8,9a-bis(oxidanyl)-2,3,4,5,5a,6,7,8,9,10,10a,10b-dodecahydro-1H-cyclopenta[a]fluorene-10-carbaldehyde

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3R,3aR,5bR,8S,9aR,10R)-3-[(1R)-1,5-dimethylhexyl]-8,9a-dihydroxy-3a,5b-dimethyl-2,3,4,5,5a,6,7,8,9,10,10a,10b-dodecahydro-1H-cyclopenta[a]fluorene-10-carbaldehyde

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O3/c1-17(2)7-6-8-18(3)20-9-10-21-24-22(12-13-25(20,21)4)26(5)14-11-19(29)15-27(26,30)23(24)16-28/h16-24,29-30H,6-15H2,1-5H3/t18-,19+,20-,21?,22?,23-,24?,25-,26-,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XILGKUFKDWNZBF-PWNNJZATSA-N

> <PUBCHEM_XLOGP3_AA>
7.2

> <PUBCHEM_EXACT_MASS>
418.345

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O3

> <PUBCHEM_MOLECULAR_WEIGHT>
418.662

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2C(C4(C3(CCC(C4)O)C)O)C=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CCC2[C@@]1(CCC3C2[C@H]([C@]4([C@@]3(CC[C@@H](C4)O)C)O)C=O)C

> <PUBCHEM_CACTVS_TPSA>
57.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
418.345

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
9  1  5
12  37  6
22  2  5
20  25  6
4  10  3
5  11  3
6  18  5
7  14  3
8  19  5

$$$$
23863720
  -OEChem-03091715332D

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 63 65  1  0  0  0  0
 63136  1  0  0  0  0
 64 65  2  0  0  0  0
 64137  1  0  0  0  0
 65138  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23863720

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1670

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
18

> <PUBCHEM_CACTVS_HBOND_DONOR>
12

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+PgAAAAAAAAAAAAAAAAAAAAAAAAAkSAAAAAAAAAAAAAAAHgAQCAAADTzxgAcCCABABgCIACDSCAAAAAAgAAAICIEAAAgbFBYAoQAiUAAH8AAPoAPI7OzOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3R,4E,6E,8E,10E,12E,14E,16E,18S,19R,20R,21S,35R,37S)-3-[(4R)-4-amino-3,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-19,25,27,30,31,33,35,37-octahydroxy-18,20,21-trimethyl-23-oxo-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(3R,4E,6E,8E,10E,12E,14E,16E,18S,19R,20R,21S,35R,37S)-3-[[(4R)-4-amino-3,5-dihydroxy-6-methyl-2-oxanyl]oxy]-19,25,27,30,31,33,35,37-octahydroxy-18,20,21-trimethyl-23-oxo-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(3R,4E,6E,8E,10E,12E,14E,16E,18S,19R,20R,21S,35R,37S)-3-[(4R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-19,25,27,30,31,33,35,37-octahydroxy-18,20,21-trimethyl-23-oxo-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3R,4E,6E,8E,10E,12E,14E,16E,18S,19R,20R,21S,35R,37S)-3-[(4R)-4-azanyl-6-methyl-3,5-bis(oxidanyl)oxan-2-yl]oxy-18,20,21-trimethyl-19,25,27,30,31,33,35,37-octakis(oxidanyl)-23-oxidanylidene-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3R,4E,6E,8E,10E,12E,14E,16E,18S,19R,20R,21S,35R,37S)-3-[(4R)-4-amino-3,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-19,25,27,30,31,33,35,37-octahydroxy-23-keto-18,20,21-trimethyl-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C47H73NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-33(51)22-36(53)35(52)20-19-31(49)21-32(50)23-39(55)62-29(3)28(2)42(27)56/h5-18,27-38,40-44,46,49-54,56-58,61H,19-26,48H2,1-4H3,(H,59,60)/b6-5+,9-7+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28-,29-,30?,31?,32?,33?,34-,35?,36?,37-,38?,40?,41+,42+,43?,44?,46?,47+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
APKFDSVGJQXUKY-BFZQMCKISA-N

> <PUBCHEM_XLOGP3_AA>
0

> <PUBCHEM_EXACT_MASS>
923.488

> <PUBCHEM_MOLECULAR_FORMULA>
C47H73NO17

> <PUBCHEM_MOLECULAR_WEIGHT>
924.091

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C=CC=CC=CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC(C(CCC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@@H](CC2C([C@H](C[C@](O2)(CC(CC(C(CCC(CC(CC(=O)O[C@H]([C@@H]([C@@H]1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3C([C@@H](C(C(O3)C)O)N)O

> <PUBCHEM_CACTVS_TPSA>
320

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
923.488

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
65

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
11

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
7

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
31  10  3
34  11  3
36  12  3
42  13  3
44  14  3
48  16  5
33  18  5
19  2  5
20  25  3
21  28  3
22  3  6
35  39  3
27  4  5
30  4  3
47  53  6
49  54  6
50  55  6
26  6  3
32  9  3

$$$$
16667679
  -OEChem-03091715332D

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M  END
> <PUBCHEM_COMPOUND_CID>
16667679

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1670

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
18

> <PUBCHEM_CACTVS_HBOND_DONOR>
12

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+PgAAAAAAAAAAAAAAAAAAAAAAAAAkSAAAAAAAAAAAAAAAHgAQCAAADTzxgAcCCABABgCIACDSCAAAAAAgAAAICIEAAAgbFBYAoQAiUAAH8AAPoAPI7OzOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3R,4E,6E,8E,10E,12E,14E,16E,18S,19R,20R,21S,37S)-3-[(4R)-4-amino-3,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-19,25,27,30,31,33,35,37-octahydroxy-18,20,21-trimethyl-23-oxo-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(3R,4E,6E,8E,10E,12E,14E,16E,18S,19R,20R,21S,37S)-3-[[(4R)-4-amino-3,5-dihydroxy-6-methyl-2-oxanyl]oxy]-19,25,27,30,31,33,35,37-octahydroxy-18,20,21-trimethyl-23-oxo-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(3R,4E,6E,8E,10E,12E,14E,16E,18S,19R,20R,21S,37S)-3-[(4R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-19,25,27,30,31,33,35,37-octahydroxy-18,20,21-trimethyl-23-oxo-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3R,4E,6E,8E,10E,12E,14E,16E,18S,19R,20R,21S,37S)-3-[(4R)-4-azanyl-6-methyl-3,5-bis(oxidanyl)oxan-2-yl]oxy-18,20,21-trimethyl-19,25,27,30,31,33,35,37-octakis(oxidanyl)-23-oxidanylidene-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3R,4E,6E,8E,10E,12E,14E,16E,18S,19R,20R,21S,37S)-3-[(4R)-4-amino-3,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-19,25,27,30,31,33,35,37-octahydroxy-23-keto-18,20,21-trimethyl-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C47H73NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-33(51)22-36(53)35(52)20-19-31(49)21-32(50)23-39(55)62-29(3)28(2)42(27)56/h5-18,27-38,40-44,46,49-54,56-58,61H,19-26,48H2,1-4H3,(H,59,60)/b6-5+,9-7+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28-,29-,30?,31?,32?,33?,34-,35?,36?,37-,38?,40?,41+,42+,43?,44?,46?,47?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
APKFDSVGJQXUKY-LYVXVMGISA-N

> <PUBCHEM_XLOGP3_AA>
0

> <PUBCHEM_EXACT_MASS>
923.488

> <PUBCHEM_MOLECULAR_FORMULA>
C47H73NO17

> <PUBCHEM_MOLECULAR_WEIGHT>
924.091

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C=CC=CC=CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC(C(CCC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@@H](CC2C([C@H](CC(O2)(CC(CC(C(CCC(CC(CC(=O)O[C@H]([C@@H]([C@@H]1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3C([C@@H](C(C(O3)C)O)N)O

> <PUBCHEM_CACTVS_TPSA>
320

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
923.488

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
65

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
12

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
7

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
31  10  3
34  11  3
36  12  3
42  13  3
44  14  3
48  16  5
33  18  5
19  2  3
20  25  3
21  28  3
22  3  6
35  39  3
27  4  5
30  4  3
47  53  6
49  54  6
50  55  6
26  6  3
32  9  3

$$$$
15631879
  -OEChem-03091715332D

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 28 30  1  0  0  0  0
 28 69  1  0  0  0  0
 29 70  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15631879

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
659

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAEAAAAAAAAAQAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCAAgBAAAAAAAAgAAAACAAAAAgAEAIAAAAAQAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
chloro-[17-(1,5-dimethylhexyl)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]mercury

> <PUBCHEM_IUPAC_CAS_NAME>
chloro-[3-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]mercury

> <PUBCHEM_IUPAC_NAME>
chloro-[3-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]mercury

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
chloranyl-[10,13-dimethyl-17-(6-methylheptan-2-yl)-3-oxidanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]mercury

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
chloro-[17-(1,5-dimethylhexyl)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]mercury

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H45O.ClH.Hg/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5;;/h18-19,21-25,28H,6-8,10-17H2,1-5H3;1H;/q;;+1/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
YUDIFUJJWICWMY-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
622.287

> <PUBCHEM_MOLECULAR_FORMULA>
C27H45ClHgO

> <PUBCHEM_MOLECULAR_WEIGHT>
621.698

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC(=C4C3(CCC(C4)O)C)[Hg]Cl)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC(=C4C3(CCC(C4)O)C)[Hg]Cl)C

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
622.287

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
8

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  20  3
15  25  3
24  3  3
4  16  3
5  11  3
6  14  3
7  12  3
8  13  3

$$$$
15622207
  -OEChem-03091715332D

 92 96  0     1  0  0  0  0  0999 V2000
    2.0000   -2.4177    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.3282   -2.9344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4679   -1.4310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7213    0.1180    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.7213   -0.8820    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.8552   -1.3820    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.9892   -0.8820    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.6675    0.4227    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.8552    0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0792   -1.3889    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.6675   -1.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892    0.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2511   -0.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8713   -2.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9781    1.3732    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.7213    1.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0712   -2.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1524   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9732   -2.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0869   -0.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1358   -2.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2045   -1.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9566    1.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1961   -2.4377    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.3103    2.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2673    2.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2458    2.7362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5565    3.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5350    3.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8886    4.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -2.9277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923   -3.9277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -2.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7243   -4.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359   -1.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4564   -4.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602   -3.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7869   -1.4985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3945   -1.6879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5261   -0.5720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2800    0.5189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2538    1.0929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4567    1.0929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4164   -1.7537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2049   -1.4960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7772    0.7006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3786    0.0103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7120   -0.7968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7120    0.0327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0893   -3.0039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4804   -2.3080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1707    1.9626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3413    1.1180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7213    1.7380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1013    1.1180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5606   -0.3581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7624   -0.3428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9756   -3.5713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7069   -0.3937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0917    0.2311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4669   -0.3841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7384   -3.4562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5367   -3.4531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999   -0.7674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5928   -1.4541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9772    0.9598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5705    1.4921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1949   -3.0577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7718    2.5316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8962    2.5790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8488    1.7035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2467    3.1496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6535    2.6173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2664    2.1165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8596    2.6488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9705    3.2252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6628    3.2862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1417    4.0208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4071    4.4996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3501    4.8451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4746    4.8925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4272    4.0169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7219   -5.0443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3559   -1.4267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7383   -0.8044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1159   -1.4220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1443   -4.9667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9921   -4.7431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7684   -3.8953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3221   -4.2289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 35  1  0  0  0  0
  2 24  1  0  0  0  0
  2 29  1  0  0  0  0
  3 29  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 40  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 41  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 42  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 43  1  0  0  0  0
  9 12  1  0  0  0  0
  9 44  1  0  0  0  0
  9 45  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 46  1  0  0  0  0
 11 47  1  0  0  0  0
 12 48  1  0  0  0  0
 12 49  1  0  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 14 19  1  0  0  0  0
 14 52  1  0  0  0  0
 14 53  1  0  0  0  0
 15 23  1  0  0  0  0
 15 25  1  0  0  0  0
 15 54  1  0  0  0  0
 16 55  1  0  0  0  0
 16 56  1  0  0  0  0
 16 57  1  0  0  0  0
 17 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
 19 60  1  0  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 20 63  1  0  0  0  0
 21 24  1  0  0  0  0
 21 64  1  0  0  0  0
 21 65  1  0  0  0  0
 22 24  1  0  0  0  0
 22 66  1  0  0  0  0
 22 67  1  0  0  0  0
 23 26  1  0  0  0  0
 23 68  1  0  0  0  0
 23 69  1  0  0  0  0
 24 70  1  0  0  0  0
 25 71  1  0  0  0  0
 25 72  1  0  0  0  0
 25 73  1  0  0  0  0
 26 27  1  0  0  0  0
 26 74  1  0  0  0  0
 26 75  1  0  0  0  0
 27 28  1  0  0  0  0
 27 76  1  0  0  0  0
 27 77  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 78  1  0  0  0  0
 29 32  1  0  0  0  0
 30 79  1  0  0  0  0
 30 80  1  0  0  0  0
 30 81  1  0  0  0  0
 31 82  1  0  0  0  0
 31 83  1  0  0  0  0
 31 84  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  2  0  0  0  0
 33 37  1  0  0  0  0
 34 36  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  1  0  0  0  0
 36 39  2  0  0  0  0
 36 85  1  0  0  0  0
 37 86  1  0  0  0  0
 37 87  1  0  0  0  0
 37 88  1  0  0  0  0
 38 89  1  0  0  0  0
 38 90  1  0  0  0  0
 38 91  1  0  0  0  0
 39 92  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15622207

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
910

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAgAAAAAAAAAAAAAAAYAAAAAwYMEAAAAAAGCBAAAAGgAgAAAADxSimAIyCIAABACIAiDSCAACAAAkAAAIiAEACMgIJjKANRiCMQAkwAEIqQeIyPCPgAACAAAQAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-iodo-2,6-dimethyl-benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
3-iodo-2,6-dimethylbenzoic acid [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-iodo-2,6-dimethylbenzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-iodanyl-2,6-dimethyl-benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-iodo-2,6-dimethyl-benzoic acid [17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C36H53IO2/c1-22(2)9-8-10-23(3)29-14-15-30-28-13-12-26-21-27(17-19-35(26,6)31(28)18-20-36(29,30)7)39-34(38)33-24(4)11-16-32(37)25(33)5/h11-12,16,22-23,27-31H,8-10,13-15,17-21H2,1-7H3

> <PUBCHEM_IUPAC_INCHIKEY>
RJPYENJVQWBZAL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
12.2

> <PUBCHEM_EXACT_MASS>
644.309

> <PUBCHEM_MOLECULAR_FORMULA>
C36H53IO2

> <PUBCHEM_MOLECULAR_WEIGHT>
644.722

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=C(C=C1)I)C)C(=O)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5C(C)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=C(C=C1)I)C)C(=O)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5C(C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
644.309

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
8

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  20  3
15  25  3
24  2  3
32  33  8
32  34  8
33  35  8
34  36  8
35  39  8
36  39  8
4  16  3
5  11  3
6  14  3
7  12  3
8  13  3

$$$$
14017139
  -OEChem-03091715332D

 76 79  0     1  0  0  0  0  0999 V2000
    7.9506   -3.0204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -3.0413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9622   -4.0203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.0111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -0.9889    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -1.4889    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -0.9889    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750    0.3158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628    0.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -1.4958    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -1.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968    0.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -0.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -2.5304    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.1857    1.2663    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    1.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -2.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -0.9317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -0.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -3.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -1.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    1.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -2.5446    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.5179    2.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    2.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    2.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    3.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7425    3.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0962    4.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -1.8342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -1.9082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -0.5639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7148    0.4477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    0.9860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    0.9860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -1.8606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -1.6029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    0.5937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -0.0966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.9037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.0742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0848   -3.1504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783    1.8556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    1.0111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.6311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    1.0111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -0.4497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -3.6782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -0.5006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993    0.1242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -0.4910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -3.5631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -0.8744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -1.5610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848    0.8529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    1.3852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8686   -2.2315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    2.4247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    2.4721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    1.5966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    3.0427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    2.5104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4739    2.0096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0672    2.5419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5026   -4.3241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1781    3.1183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5577    4.7382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6821    4.7856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6347    3.9100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8704    3.1793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3492    3.9139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6147    4.3927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 14  1  0  0  0  0
  2 24  1  0  0  0  0
  2 66  1  0  0  0  0
  3 69  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  1  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 31  1  6  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 32  1  1  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 33  1  6  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 34  1  6  0  0  0
  9 12  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 20  1  1  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 19  1  0  0  0  0
 14 43  1  0  0  0  0
 15 23  1  0  0  0  0
 15 25  1  6  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 24  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 22 24  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 23 26  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 24 60  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 26 27  1  0  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 27 28  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 70  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 29 76  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14017139

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
642

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAADAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAFAIAAQAAUAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-7-hydroperoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(8S,9S,10R,13R,14S,17R)-7-hydroperoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
(8S,9S,10R,13R,14S,17R)-7-hydroperoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8S,9S,10R,13R,14S,17R)-7-(dioxidanyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-7-hydroperoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O3/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)30-29/h16-18,20-25,28-29H,6-15H2,1-5H3/t18-,20?,21-,22+,23+,24?,25+,26+,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KJIGLXGIVLBXCF-LOKCBIGLSA-N

> <PUBCHEM_XLOGP3_AA>
7.5

> <PUBCHEM_EXACT_MASS>
418.345

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O3

> <PUBCHEM_MOLECULAR_WEIGHT>
418.662

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)OO)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(C=C4[C@@]3(CCC(C4)O)C)OO)C

> <PUBCHEM_CACTVS_TPSA>
49.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
418.345

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  1  3
10  20  5
15  25  6
24  2  3
4  16  5
5  31  6
6  32  5
7  33  6
8  34  6

$$$$
13051628
  -OEChem-03091715332D

142146  0     1  0  0  0  0  0999 V2000
   20.1865   -4.4699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4545   -4.4699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1865   -6.4699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4545   -7.4699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224   -6.4699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564   -4.9699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904   -3.4699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2158    1.7270    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   21.0837    1.2303    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   21.0876    0.2303    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   20.2235   -0.2730    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   20.4212    2.6996    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   19.3517    1.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2115   -1.3146    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   21.8182    1.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3556    0.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4096    2.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9995   -0.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7505    3.4413    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   19.3478    2.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1115   -1.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2615   -1.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0116   -1.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3474   -0.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1241   -2.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2490   -2.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0575    4.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1865   -3.4699    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   18.7728    3.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3868    5.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6938    6.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3205   -4.9699    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   19.0231    6.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3205   -5.9699    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   18.4545   -6.4699    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   19.3301    7.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0454    6.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885   -4.9699    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   17.5885   -5.9699    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.7224   -4.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904   -4.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -4.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -4.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -4.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -4.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -4.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -4.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -4.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6514    0.9811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6209    0.5465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7592   -0.5851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6420    3.2790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1374    1.8054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7415    1.1136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1855    1.4008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3535    2.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7446    0.3290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1458   -0.3598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9984    3.0005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2785    3.4124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6116   -0.3720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2018    0.3131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3347    3.9012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6558    2.7618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8097    2.5316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0399    1.6855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0593   -1.2528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6495   -1.9379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5509   -1.6204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6594   -0.2755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8116   -0.4992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0353   -1.3470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3399   -3.5050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7337   -2.8106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6394   -2.8106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0332   -3.5050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   20.4382    4.8824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6490   -3.7789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6426    3.8375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1667    3.1011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9030    2.6252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8388    5.4247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0062    4.6454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2419    5.7966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0745    6.5758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8574   -5.2799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6073    7.2880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3205   -6.5899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9175   -6.7799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9152    7.2244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4392    6.4880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1756    6.0120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9202    7.5896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5205    8.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7401    7.9702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885   -4.3499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0515   -5.6599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1865   -7.0899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1210   -3.9950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3239   -3.9950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0588   -5.4448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3100   -5.5068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 38 39  1  0  0  0  0
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 38105  1  0  0  0  0
 39106  1  0  0  0  0
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 40109  1  0  0  0  0
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 42112  1  0  0  0  0
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 45118  1  0  0  0  0
 45119  1  0  0  0  0
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 46121  1  0  0  0  0
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 47122  1  0  0  0  0
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 50128  1  0  0  0  0
 50129  1  0  0  0  0
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 51130  1  0  0  0  0
 51131  1  0  0  0  0
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 52133  1  0  0  0  0
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 53134  1  0  0  0  0
 53135  1  0  0  0  0
 54 55  1  0  0  0  0
 54136  1  0  0  0  0
 54137  1  0  0  0  0
 55 56  1  0  0  0  0
 55138  1  0  0  0  0
 55139  1  0  0  0  0
 56140  1  0  0  0  0
 56141  1  0  0  0  0
 56142  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13051628

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1200

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
24

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OAAAAAAAAAAAAAAAAAAAAYAAAAA0YIEAAAAAAGCAAAAAGgAACAAADxSwgAMCCAAABgCIAiDSCAAAAAAgAAAACAEAAAgREBIAAQAiQAAFwAAPAAPI6PyPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[6-[[17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl hexadecanoate

> <PUBCHEM_IUPAC_CAS_NAME>
hexadecanoic acid [6-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-2-oxanyl]methyl ester

> <PUBCHEM_IUPAC_NAME>
[6-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl hexadecanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[6-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-tris(oxidanyl)oxan-2-yl]methyl hexadecanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
palmitic acid [6-[[17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C49H86O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-43(50)54-33-42-44(51)45(52)46(53)47(56-42)55-37-28-30-48(5)36(32-37)24-25-38-40-27-26-39(35(4)22-20-21-34(2)3)49(40,6)31-29-41(38)48/h24,34-35,37-42,44-47,51-53H,7-23,25-33H2,1-6H3

> <PUBCHEM_IUPAC_INCHIKEY>
YPMUZVRAVKLKGC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
14.3

> <PUBCHEM_EXACT_MASS>
786.637

> <PUBCHEM_MOLECULAR_FORMULA>
C49H86O7

> <PUBCHEM_MOLECULAR_WEIGHT>
787.22

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCC(=O)OCC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5C(C)CCCC(C)C)C)C)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCC(=O)OCC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5C(C)CCCC(C)C)C)C)O)O)O

> <PUBCHEM_CACTVS_TPSA>
105

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
786.637

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
56

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
13

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
28  1  3
32  1  3
10  18  3
11  16  3
12  17  3
14  24  3
19  29  3
34  3  3
38  40  3
35  4  3
39  5  3
8  20  3
9  15  3

$$$$
12360660
  -OEChem-03091715332D

 79 82  0     1  0  0  0  0  0999 V2000
    3.7320   -3.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -2.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251   -0.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1251   -1.6074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2591   -2.1074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3931   -1.6074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.0713   -0.3027    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2591   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4831   -2.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0713   -1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6550   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0574    1.8919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1530    3.5506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
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  6  9  1  0  0  0  0
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  9 16  1  0  0  0  0
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  9 19  1  1  0  0  0
 10 12  1  0  0  0  0
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 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
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 13 18  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  0  0  0  0
 14 46  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 23  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 23  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 25  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 23 62  1  0  0  0  0
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 25 26  1  0  0  0  0
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 25 67  1  0  0  0  0
 26 27  1  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 70  1  0  0  0  0
 28 31  1  0  0  0  0
 29 71  1  0  0  0  0
 29 75  1  0  0  0  0
 29 76  1  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
 31 77  1  0  0  0  0
 31 78  1  0  0  0  0
 31 79  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12360660

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
693

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiDSCAAAAAAgAAAACAAAAAgAAAIAAQACAAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(10R,13R)-17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(10R,13R)-17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-20,23-27H,7-9,11-18H2,1-6H3/t20?,23?,24?,25?,26?,27?,28-,29+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XUGISPSHIFXEHZ-GGOZWAHDSA-N

> <PUBCHEM_XLOGP3_AA>
9.1

> <PUBCHEM_EXACT_MASS>
428.365

> <PUBCHEM_MOLECULAR_FORMULA>
C29H48O2

> <PUBCHEM_MOLECULAR_WEIGHT>
428.701

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCCC(C)C1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CCC(C4)OC(=O)C)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
428.365

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
6

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  3
14  24  3
3  15  5
4  10  3
5  13  3
6  11  3
7  12  3
9  19  5

$$$$
10349612
  -OEChem-03091715332D

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    3.7320   -2.5583    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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    8.3249   -1.5948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5038    2.3909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6283    2.4383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5809    1.5628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9788    3.0090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9984    1.9759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5917    2.5082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1985   -1.9517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9278   -3.5417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7249   -3.5448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1392    4.3590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0821    4.7044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2066    4.7518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1592    3.8763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7118   -1.2975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4308   -0.2882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006   -1.1342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1872   -4.5983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0333   -4.8285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2635   -3.9824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -2.8596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -3.0898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  2  0  0  0  0
  2 27  1  0  0  0  0
  2 30  1  0  0  0  0
  2 79  1  0  0  0  0
  3 34  1  0  0  0  0
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
  3 37  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  1  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 41  1  6  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 42  1  1  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 43  1  6  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 44  1  6  0  0  0
  9 12  1  0  0  0  0
  9 45  1  0  0  0  0
  9 46  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
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 11 13  1  0  0  0  0
 11 47  1  0  0  0  0
 11 48  1  0  0  0  0
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 12 50  1  0  0  0  0
 13 51  1  0  0  0  0
 13 52  1  0  0  0  0
 14 19  1  0  0  0  0
 14 53  1  0  0  0  0
 14 54  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  6  0  0  0
 15 55  1  0  0  0  0
 16 56  1  0  0  0  0
 16 57  1  0  0  0  0
 16 58  1  0  0  0  0
 17 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 59  1  0  0  0  0
 18 60  1  0  0  0  0
 19 61  1  0  0  0  0
 20 62  1  0  0  0  0
 20 63  1  0  0  0  0
 20 64  1  0  0  0  0
 21 23  1  0  0  0  0
 21 65  1  0  0  0  0
 21 66  1  0  0  0  0
 22 23  1  0  0  0  0
 22 67  1  0  0  0  0
 22 68  1  0  0  0  0
 23 27  1  1  0  0  0
 23 69  1  0  0  0  0
 24 26  1  0  0  0  0
 24 70  1  0  0  0  0
 24 71  1  0  0  0  0
 25 72  1  0  0  0  0
 25 73  1  0  0  0  0
 25 74  1  0  0  0  0
 26 28  1  0  0  0  0
 26 75  1  0  0  0  0
 26 76  1  0  0  0  0
 28 29  1  0  0  0  0
 28 77  1  0  0  0  0
 28 78  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 80  1  0  0  0  0
 30 33  1  0  0  0  0
 30 81  1  0  0  0  0
 30 82  1  0  0  0  0
 31 83  1  0  0  0  0
 31 84  1  0  0  0  0
 31 85  1  0  0  0  0
 32 86  1  0  0  0  0
 32 87  1  0  0  0  0
 32 88  1  0  0  0  0
 33 34  1  0  0  0  0
 33 89  1  0  0  0  0
 33 90  1  0  0  0  0
 34 91  1  0  0  0  0
 34 92  1  0  0  0  0
 35 40  1  0  0  0  0
 35 94  1  0  0  0  0
 35 95  1  0  0  0  0
 36 39  1  0  0  0  0
 36 96  1  0  0  0  0
 36 97  1  0  0  0  0
 37 38  1  0  0  0  0
 37 93  1  0  0  0  0
 37 98  1  0  0  0  0
 38100  1  0  0  0  0
 38101  1  0  0  0  0
 38102  1  0  0  0  0
 39103  1  0  0  0  0
 39104  1  0  0  0  0
 39105  1  0  0  0  0
 40 99  1  0  0  0  0
 40106  1  0  0  0  0
 40107  1  0  0  0  0
M  CHG  1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
10349612

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
865

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/IAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAHgAQAAAADwDBgAQCAAPAAACIAiFSEAAAAAAgAAAACIEIAAgAABIAwQAEAAAAlgCIAAMYiMCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carbonyl]amino]propyl-triethyl-ammonium

> <PUBCHEM_IUPAC_CAS_NAME>
3-[[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-oxomethyl]amino]propyl-triethylammonium

> <PUBCHEM_IUPAC_NAME>
3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carbonyl]amino]propyl-triethylazanium

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]carbonylamino]propyl-triethyl-azanium

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carbonyl]amino]propyl-triethyl-ammonium

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C37H66N2O/c1-9-39(10-2,11-3)25-13-24-38-35(40)29-20-22-36(7)30(26-29)16-17-31-33-19-18-32(28(6)15-12-14-27(4)5)37(33,8)23-21-34(31)36/h16,27-29,31-34H,9-15,17-26H2,1-8H3/p+1/t28-,29+,31+,32-,33+,34+,36+,37-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VQAYURVRTSTYSV-XZWWXQNPSA-O

> <PUBCHEM_XLOGP3_AA>
10.1

> <PUBCHEM_EXACT_MASS>
555.525

> <PUBCHEM_MOLECULAR_FORMULA>
C37H67N2O+

> <PUBCHEM_MOLECULAR_WEIGHT>
555.956

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC[N+](CC)(CC)CCCNC(=O)C1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[N+](CC)(CC)CCCNC(=O)[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
29.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
555.525

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  20  5
15  25  6
23  27  5
4  16  5
5  41  6
6  42  5
7  43  6
8  44  6

$$$$
9919339
  -OEChem-03091715332D

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   17.8699    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1982    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9303   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1938    3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3967    3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9303    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2594   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9914    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4662    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2594   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6623   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5284   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9914   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6001    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7987    2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5957    2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3944    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1674   -1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3944   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5474   -0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7297    3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9326    3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6623   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3944   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976    3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006    3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450    1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7130    3.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930    2.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269    0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469   -0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
 19  2  1  1  0  0  0
  2 79  1  0  0  0  0
 22  3  1  6  0  0  0
  3 81  1  0  0  0  0
 27  4  1  1  0  0  0
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 26  6  1  1  0  0  0
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 31  9  1  1  0  0  0
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 10101  1  0  0  0  0
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 11104  1  0  0  0  0
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 41102  1  0  0  0  0
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 42103  1  0  0  0  0
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 43106  1  0  0  0  0
 43107  1  0  0  0  0
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 45 51  2  0  0  0  0
 45109  1  0  0  0  0
 46 52  1  0  0  0  0
 46111  1  0  0  0  0
 46112  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 53  1  6  0  0  0
 47110  1  0  0  0  0
 48 50  1  0  0  0  0
 48114  1  0  0  0  0
 49 54  1  6  0  0  0
 49115  1  0  0  0  0
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 50 56  1  0  0  0  0
 50116  1  0  0  0  0
 51 57  1  0  0  0  0
 51117  1  0  0  0  0
 53118  1  0  0  0  0
 53119  1  0  0  0  0
 53120  1  0  0  0  0
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 54123  1  0  0  0  0
 54124  1  0  0  0  0
 55125  1  0  0  0  0
 55126  1  0  0  0  0
 55127  1  0  0  0  0
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 58131  1  0  0  0  0
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 60133  1  0  0  0  0
 61 63  2  0  0  0  0
 61134  1  0  0  0  0
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 62135  1  0  0  0  0
 63 65  1  0  0  0  0
 63136  1  0  0  0  0
 64 65  2  0  0  0  0
 64137  1  0  0  0  0
 65138  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9919339

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1670

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
18

> <PUBCHEM_CACTVS_HBOND_DONOR>
12

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+PgAAAAAAAAAAAAAAAAAAAAAAAAAkSAAAAAAAAAAAAAAAHgAQCAAADTzxgAcCCABABgCIACDSCAAAAAAgAAAICIEAAAgbFBYAoQAiUAAH8AAPoAPI7OzOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,3R,4E,6E,8E,10E,12E,14E,16E,18S,19R,20R,21S,25R,27R,30R,31R,33S,35R,37S,38R)-3-[(3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-19,25,27,30,31,33,35,37-octahydroxy-18,20,21-trimethyl-23-oxo-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,3R,4E,6E,8E,10E,12E,14E,16E,18S,19R,20R,21S,25R,27R,30R,31R,33S,35R,37S,38R)-3-[[(3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyl-2-oxanyl]oxy]-19,25,27,30,31,33,35,37-octahydroxy-18,20,21-trimethyl-23-oxo-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(1S,3R,4E,6E,8E,10E,12E,14E,16E,18S,19R,20R,21S,25R,27R,30R,31R,33S,35R,37S,38R)-3-[(3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-19,25,27,30,31,33,35,37-octahydroxy-18,20,21-trimethyl-23-oxo-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,3R,4E,6E,8E,10E,12E,14E,16E,18S,19R,20R,21S,25R,27R,30R,31R,33S,35R,37S,38R)-3-[(3S,4S,5S,6R)-4-azanyl-6-methyl-3,5-bis(oxidanyl)oxan-2-yl]oxy-18,20,21-trimethyl-19,25,27,30,31,33,35,37-octakis(oxidanyl)-23-oxidanylidene-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,3R,4E,6E,8E,10E,12E,14E,16E,18S,19R,20R,21S,25R,27R,30R,31R,33S,35R,37S,38R)-3-[(3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-19,25,27,30,31,33,35,37-octahydroxy-23-keto-18,20,21-trimethyl-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C47H73NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-33(51)22-36(53)35(52)20-19-31(49)21-32(50)23-39(55)62-29(3)28(2)42(27)56/h5-18,27-38,40-44,46,49-54,56-58,61H,19-26,48H2,1-4H3,(H,59,60)/b6-5+,9-7+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28-,29-,30+,31+,32+,33-,34-,35+,36+,37-,38-,40+,41-,42+,43+,44-,46?,47+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
APKFDSVGJQXUKY-QSSPICSASA-N

> <PUBCHEM_XLOGP3_AA>
0

> <PUBCHEM_EXACT_MASS>
923.488

> <PUBCHEM_MOLECULAR_FORMULA>
C47H73NO17

> <PUBCHEM_MOLECULAR_WEIGHT>
924.091

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C=CC=CC=CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC(C(CCC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@@H](C[C@H]2[C@@H]([C@H](C[C@](O2)(C[C@H](C[C@H]([C@@H](CC[C@H](C[C@H](CC(=O)O[C@H]([C@@H]([C@@H]1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3[C@H]([C@H]([C@@H]([C@H](O3)C)O)N)O

> <PUBCHEM_CACTVS_TPSA>
320

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
923.488

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
65

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
18

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
7

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
32  10  6
34  11  5
36  12  5
42  13  5
44  14  5
48  16  5
33  18  6
19  2  5
20  66  5
21  28  5
22  3  6
35  39  6
27  4  5
30  4  3
47  53  6
49  54  6
50  55  6
26  6  5
31  9  5

$$$$
6710693
  -OEChem-03091715332D

 79 82  0     1  0  0  0  0  0999 V2000
    3.7320   -3.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -2.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251   -0.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1251   -1.6074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2591   -2.1074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3931   -1.6074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.0713   -0.3027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2591   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4831   -2.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0713   -1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6550   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2752   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3820    0.6478    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.1251    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4750   -3.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5562   -1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3771   -3.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4908   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5396   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3605    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -3.1631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7142    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6712    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6497    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9603    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -3.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9388    3.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2925    3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2151   -2.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9985   -2.5267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1292   -1.1824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6838   -0.2065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6576    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8606    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8203   -2.4791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6087   -2.2214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1810   -0.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7825   -0.7151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1158   -1.5222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1158   -0.6927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4932   -3.7293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8843   -3.0334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6461    1.4558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7451    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251    1.0126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5051    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9644   -1.0835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1663   -1.0682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3795   -4.2967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1108   -1.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4956   -0.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8708   -1.1095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1423   -4.1816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9406   -4.1785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4038   -1.4929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9967   -2.1795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3811    0.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9743    0.7667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0648   -2.8500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1756    1.8062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3001    1.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2527    0.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6506    2.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0574    1.8919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6702    1.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2635    1.9234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1530    3.5506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0667    2.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5455    3.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7540    4.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8110    3.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8784    4.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8310    3.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -3.1150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -3.9610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -4.1912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 23  1  1  1  0  0  0
  1 28  1  0  0  0  0
  2 28  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 32  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 33  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 34  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  1  0  0  0
  7 35  1  0  0  0  0
  8 11  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  1  0  0  0
 10 12  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 18  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  0  0  0  0
 14 46  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 23  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 23  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 25  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 25 26  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 27  1  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 70  1  0  0  0  0
 28 31  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 29 74  1  0  0  0  0
 30 73  1  0  0  0  0
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
 31 77  1  0  0  0  0
 31 78  1  0  0  0  0
 31 79  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6710693

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
693

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiDSCAAAAAAgAAAACAAAAAgAAAIAAQACAAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,10R,13R,17R)-17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(3S,10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(3S,10R,13R,17R)-17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-20,23-27H,7-9,11-18H2,1-6H3/t20?,23-,24?,25+,26?,27?,28-,29+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XUGISPSHIFXEHZ-UKFXPFHUSA-N

> <PUBCHEM_XLOGP3_AA>
9.1

> <PUBCHEM_EXACT_MASS>
428.365

> <PUBCHEM_MOLECULAR_FORMULA>
C29H48O2

> <PUBCHEM_MOLECULAR_WEIGHT>
428.701

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCCC(C)[C@H]1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
428.365

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  5
14  46  3
3  15  5
4  32  3
5  33  3
6  34  3
7  14  5
9  19  5

$$$$
5378630
  -OEChem-03091715332D

 33 34  0     0  0  0  0  0  0999 V2000
    4.2690   -3.5000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1569    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9169    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  2 26  1  0  0  0  0
  3 12  1  0  0  0  0
  3 18  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 13  1  0  0  0  0
  9 22  1  0  0  0  0
 10 14  2  0  0  0  0
 10 23  1  0  0  0  0
 11 16  2  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  2  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 16 18  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5378630

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
270

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzAAAAEAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHABQAAABrADBGgQ+gJLIEACgAjBnRACCgCAxAiQI2KA4ZLgIIOLAkZGEIAhgkADIyhcQgMAOAgAAAAAAAAAEAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-3-(4-bromophenyl)-N-methyl-3-(3-pyridyl)prop-2-en-1-amine

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-3-(4-bromophenyl)-N-methyl-3-(3-pyridinyl)-2-propen-1-amine

> <PUBCHEM_IUPAC_NAME>
(Z)-3-(4-bromophenyl)-N-methyl-3-pyridin-3-ylprop-2-en-1-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-3-(4-bromophenyl)-N-methyl-3-pyridin-3-yl-prop-2-en-1-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(Z)-3-(4-bromophenyl)-3-(3-pyridyl)allyl]-methyl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H15BrN2/c1-17-10-8-15(13-3-2-9-18-11-13)12-4-6-14(16)7-5-12/h2-9,11,17H,10H2,1H3/b15-8-

> <PUBCHEM_IUPAC_INCHIKEY>
AZFZKANGXPSDEA-NVNXTCNLSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
302.042

> <PUBCHEM_MOLECULAR_FORMULA>
C15H15BrN2

> <PUBCHEM_MOLECULAR_WEIGHT>
303.203

> <PUBCHEM_OPENEYE_CAN_SMILES>
CNCC=C(C1=CC=C(C=C1)Br)C2=CN=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CNC/C=C(/C1=CC=C(C=C1)Br)\C2=CN=CC=C2

> <PUBCHEM_CACTVS_TPSA>
24.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
302.042

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  14  8
11  16  8
13  15  8
14  15  8
16  18  8
3  12  8
3  18  8
5  10  8
5  9  8
6  11  8
6  12  8
9  13  8

$$$$
3472316
  -OEChem-03091715332D

 75 78  0     1  0  0  0  0  0999 V2000
   10.8321    0.1097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -3.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -0.6074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    7.0628   -2.1074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1968   -1.6074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.8750   -0.3027    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0628   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1968   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7443   -4.1785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9716    0.2647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -1.4929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -2.1795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -3.7831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    1.8062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    1.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    0.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    2.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    1.8919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4387    0.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4739    1.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0672    1.9234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1781    2.4998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8704    2.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3492    3.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6347    3.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 65  1  0  0  0  0
  2 23  1  0  0  0  0
  2 66  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 30  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 31  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 32  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 33  1  0  0  0  0
  8 11  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
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 12 41  1  0  0  0  0
 13 18  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 21  1  0  0  0  0
 14 24  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 22  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 23  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 25  1  0  0  0  0
 21 56  1  0  0  0  0
 22 23  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 23 59  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 26  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 26 27  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3472316

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
624

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
17-(2-hydroxy-1,5-dimethyl-hexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
17-(3-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
17-(3-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
10,13-dimethyl-17-(6-methyl-3-oxidanyl-heptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
17-(2-hydroxy-1,5-dimethyl-hexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O2/c1-17(2)6-11-25(29)18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-25,28-29H,6,8-16H2,1-5H3

> <PUBCHEM_IUPAC_INCHIKEY>
RZPAXNJLEKLXNO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
7

> <PUBCHEM_EXACT_MASS>
402.35

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O2

> <PUBCHEM_MOLECULAR_WEIGHT>
402.663

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCC(C(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCC(C(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)O

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
402.35

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
9

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
21  1  3
14  24  3
23  2  3
3  15  3
4  10  3
5  13  3
6  11  3
7  12  3
9  19  3

$$$$
3080740
  -OEChem-03091715332D

 95 99  0     1  0  0  0  0  0999 V2000
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    5.1350   -4.4699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5369   -4.9699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8963    1.7270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7643    1.2303    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    6.9040   -0.2730    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1018    2.6996    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    4.2690   -5.9699    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -4.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5426    0.8886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8661    1.4008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 33  3  1  6  0  0  0
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 37 87  1  0  0  0  0
 38 83  1  0  0  0  0
 39 91  1  0  0  0  0
 39 92  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3080740

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
874

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OAAAAAAAAAAAAAAAAAAAAYAAAAA0YIEAAAAAAGCAAAAAGgAACAAADxSwgAMCCAAABgCAAiBCAAAAAAAgAAAACAAAAAgREAIAAQAiQAAFwAAPAAPA4PwPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3R,4S,5S,6R)-2-[[(10R,13R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_CAS_NAME>
(3R,4S,5S,6R)-2-[[(10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_NAME>
(3R,4S,5S,6R)-2-[[(10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3R,4S,5S,6R)-2-[[(10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3R,4S,5S,6R)-2-[[(10R,13R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-methylol-tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C33H56O6/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(13-15-32(21,4)26(23)14-16-33(24,25)5)38-31-30(37)29(36)28(35)27(18-34)39-31/h9,19-20,22-31,34-37H,6-8,10-18H2,1-5H3/t20-,22?,23?,24?,25?,26?,27-,28-,29+,30-,31?,32+,33-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FSMCJUNYLQOAIM-IDRZEVMFSA-N

> <PUBCHEM_XLOGP3_AA>
6.9

> <PUBCHEM_EXACT_MASS>
548.408

> <PUBCHEM_MOLECULAR_FORMULA>
C33H56O6

> <PUBCHEM_MOLECULAR_WEIGHT>
548.805

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)C1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CCC(C4)OC5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C

> <PUBCHEM_CACTVS_TPSA>
99.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
548.408

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
6

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  42  3
11  43  3
13  23  5
18  28  6
27  70  3
33  3  6
31  78  3
35  39  5
34  4  5
38  5  6
7  19  5
8  40  3
9  41  3

$$$$
281922
  -OEChem-03091715332D

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  6 14  1  0  0  0  0
  6 33  1  0  0  0  0
  7 11  1  0  0  0  0
  7 34  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 12 42  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  1  0  0  0  0
 17 50  1  0  0  0  0
 18 19  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 23 25  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 25 26  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 26 27  1  0  0  0  0
 26 69  1  0  0  0  0
 26 70  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 71  1  0  0  0  0
 28 72  1  0  0  0  0
 28 76  1  0  0  0  0
 28 77  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
281922

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
626

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAGAAAAYMAAAAwYMAAAAAAAGDAAAAAGgAAAAAADxSggAICAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAEAAAAAAGAwPAPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H48O/c1-18(2)8-7-9-19(3)22-10-11-23-21-16-25(29-6)28-17-20(28)12-15-27(28,5)24(21)13-14-26(22,23)4/h18-25H,7-17H2,1-6H3

> <PUBCHEM_IUPAC_INCHIKEY>
DSVYQBSADVVKNY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
9.4

> <PUBCHEM_EXACT_MASS>
400.371

> <PUBCHEM_MOLECULAR_FORMULA>
C28H48O

> <PUBCHEM_MOLECULAR_WEIGHT>
400.691

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC(C45C3(CCC4C5)C)OC)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC(C45C3(CCC4C5)C)OC)C

> <PUBCHEM_CACTVS_TPSA>
9.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
400.371

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
10

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
7  1  3
12  18  3
13  20  3
17  19  3
2  5  3
21  24  3
3  15  3
4  10  3
6  14  3
8  11  3

$$$$
281919
  -OEChem-03091715332D

 74 78  0     1  0  0  0  0  0999 V2000
    4.3958   -4.0197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298   -2.5197    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5298   -1.5197    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5836   -2.8244    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.3208   -3.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958   -1.0197    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3958   -3.0197    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2619   -1.5197    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5836   -1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -2.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1719   -1.0128    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1799    0.0288    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3798    0.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298   -0.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2778    0.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1679    0.3386    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1550   -1.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7694   -0.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1876    1.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4859    1.2867    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4660    1.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8238    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7840    2.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7640    2.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0820    3.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0621    3.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4199    4.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1221   -3.2384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9908   -4.0169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8950   -3.7257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9304   -0.7055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9328   -3.3297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7964   -1.8338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8346   -0.6480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0462   -0.9057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391   -1.6049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391   -2.4344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4739   -3.1023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8725   -2.4120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2304   -1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1618    0.6022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7706   -0.0936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1498   -0.5197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298    0.1003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9098   -0.5197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6751    1.0256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8769    1.0225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7812    0.4301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8996   -1.9028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6900   -1.6512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2270   -0.9226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2334   -0.0931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9328   -4.3297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8076    1.0240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1924    1.6487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5676    1.0335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8783    1.1635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4818    0.8656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0791    1.3933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2885    2.4466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4133    2.5008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3592    1.6256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7682    3.0533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1708    2.5255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7798    2.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3772    2.5400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4925    3.1156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1853    3.1713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8846    4.7402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0094    4.7943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9553    3.9192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6697    3.9021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9389    4.3865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 54  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 29  1  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 32  1  0  0  0  0
  7 11  1  0  0  0  0
  7 33  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 12 41  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  1  0  0  0  0
 17 49  1  0  0  0  0
 18 19  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 58  1  0  0  0  0
 22 24  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 25  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 25 26  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 68  1  0  0  0  0
 27 69  1  0  0  0  0
 27 73  1  0  0  0  0
 27 74  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
281919

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
611

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAGAAAAYMAAAAwYMAAAAAAAGDAAAAAGgAACAAADxSggAICAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAEAIAAAAAQAAEAAAAAAGAwPAPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24(28)27-16-19(27)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28H,6-16H2,1-5H3

> <PUBCHEM_IUPAC_INCHIKEY>
IBDXZWQCLMSDKQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
8.9

> <PUBCHEM_EXACT_MASS>
386.355

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O

> <PUBCHEM_MOLECULAR_WEIGHT>
386.664

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC(C45C3(CCC4C5)C)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC(C45C3(CCC4C5)C)O)C

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
386.355

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
10

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
7  1  3
12  18  3
13  20  3
17  19  3
2  5  3
21  23  3
3  15  3
4  10  3
6  14  3
8  11  3

$$$$
174869
  -OEChem-03091715332D

 81 84  0     1  0  0  0  0  0999 V2000
    5.1343   -3.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -3.1498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5273   -0.6074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.5273   -1.6074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6613   -2.1074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.7953   -1.6074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.4736   -0.3027    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6613   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8853   -2.1143    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.4736   -1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7953   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0572   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6774   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7842    0.6478    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.5273    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8773   -3.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9584   -1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7793   -3.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8930   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9418   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0106   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7627    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0022   -3.1631    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.1164    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0734    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0519    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2702   -3.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4671   -2.8500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5778    1.8062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7023    1.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6549    0.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0528    2.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4596    1.8919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0725    1.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6657    1.9234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6705   -2.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8735   -2.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5552    3.5506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0019   -4.1265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7989   -4.1296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4689    2.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1562    4.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2807    4.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2332    3.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9477    3.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2132    3.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 27  1  0  0  0  0
  2 29  1  0  0  0  0
  2 81  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 32  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
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  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 34  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 35  1  0  0  0  0
  8 11  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 18  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  0  0  0  0
 14 46  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 23  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 23  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 25  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 25 26  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 28  1  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 27 29  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 30 75  1  0  0  0  0
 30 79  1  0  0  0  0
 30 80  1  0  0  0  0
 31 76  1  0  0  0  0
 31 77  1  0  0  0  0
 31 78  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
174869

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
639

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAABgCAAiBCAAAAAAAgAAAACAAAAAgBEAIAAQACAAAEwAALAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[[17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethanol

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethanol

> <PUBCHEM_IUPAC_NAME>
2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethanol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethanol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethanol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H50O2/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(31-18-17-30)13-15-28(22,4)27(24)14-16-29(25,26)5/h9,20-21,23-27,30H,6-8,10-19H2,1-5H3

> <PUBCHEM_IUPAC_INCHIKEY>
NPYXBHZQVNRAOF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
8.4

> <PUBCHEM_EXACT_MASS>
430.381

> <PUBCHEM_MOLECULAR_FORMULA>
C29H50O2

> <PUBCHEM_MOLECULAR_WEIGHT>
430.717

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OCCO)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OCCO)C)C

> <PUBCHEM_CACTVS_TPSA>
29.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
430.381

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
8

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  3
14  24  3
3  15  3
4  10  3
5  13  3
6  11  3
7  12  3
9  19  3

$$$$
134573
  -OEChem-03091715332D

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   15.0798    3.7219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3453    4.2007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2068   -4.1321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
 26  2  1  1  0  0  0
  3 78  1  0  0  0  0
  4 79  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  1  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 33  1  6  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 34  1  1  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 35  1  6  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 10 36  1  6  0  0  0
 11 14  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 22  1  1  0  0  0
 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 21  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 25  1  0  0  0  0
 17 27  1  6  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 23 26  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 24 26  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 25 28  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 26 63  1  0  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 28 29  1  0  0  0  0
 28 67  1  0  0  0  0
 28 68  1  0  0  0  0
 29 30  1  0  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 71  1  0  0  0  0
 31 72  1  0  0  0  0
 31 76  1  0  0  0  0
 31 77  1  0  0  0  0
 32 73  1  0  0  0  0
 32 74  1  0  0  0  0
 32 75  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
134573

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
757

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAIAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACCAADxSggAICAAAAARCAQiBCAIAAAAAgAAAACAAAAAgAAAIAAQAAAAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] dihydrogen phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] dihydrogen phosphate

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] dihydrogen phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] dihydrogen phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] dihydrogen phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H47O4P/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-32(28,29)30)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3,(H2,28,29,30)/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
AVTXVDFKYBVTKR-DPAQBDIFSA-N

> <PUBCHEM_XLOGP3_AA>
7.4

> <PUBCHEM_EXACT_MASS>
466.321

> <PUBCHEM_MOLECULAR_FORMULA>
C27H47O4P

> <PUBCHEM_MOLECULAR_WEIGHT>
466.643

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OP(=O)(O)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OP(=O)(O)O)C)C

> <PUBCHEM_CACTVS_TPSA>
66.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
466.321

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  36  6
12  22  5
17  27  6
26  2  5
6  18  5
7  33  6
8  34  5
9  35  6

$$$$
77725
  -OEChem-03091715332D

 32 34  0     0  0  0  0  0  0999 V2000
    8.1962    1.0241    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0602    1.5275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6995    0.1601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6928    1.8882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4144    2.0346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4144   -2.0346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260   -1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321   -0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8678   -0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8740    2.3384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9478    2.3508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9478   -2.3508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8740   -2.3384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5984    1.2196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1 13  1  0  0  0  0
  2 16  2  0  0  0  0
  3 17  2  0  0  0  0
  4 32  1  0  0  0  0
  7 11  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 15  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 19  2  0  0  0  0
 13 18  1  0  0  0  0
 14 17  1  0  0  0  0
 14 20  2  0  0  0  0
 15 18  2  0  0  0  0
 18 23  1  0  0  0  0
 19 21  1  0  0  0  0
 19 24  1  0  0  0  0
 20 22  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  2  0  0  0  0
 21 30  1  0  0  0  0
 22 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
77725

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
599

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOABAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBQAAAHgQQCAAADAyB2AAwwYBAAIKIAqRSQHDCAEAkAgAIiB0AZMgIIDqAlZGAIYRgkAAIyccdiMCOkACAwCASAQCgAQWAQCQCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,4-diamino-9,10-dioxo-anthracene-2-sulfonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
1,4-diamino-9,10-dioxo-2-anthracenesulfonic acid

> <PUBCHEM_IUPAC_NAME>
1,4-diamino-9,10-dioxoanthracene-2-sulfonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,4-bis(azanyl)-9,10-bis(oxidanylidene)anthracene-2-sulfonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,4-diamino-9,10-diketo-anthracene-2-sulfonic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H10N2O5S/c15-8-5-9(22(19,20)21)12(16)11-10(8)13(17)6-3-1-2-4-7(6)14(11)18/h1-5H,15-16H2,(H,19,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
DZXNARMBWJFBGD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.4

> <PUBCHEM_EXACT_MASS>
318.031

> <PUBCHEM_MOLECULAR_FORMULA>
C14H10N2O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
318.303

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3N)S(=O)(=O)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3N)S(=O)(=O)O)N

> <PUBCHEM_CACTVS_TPSA>
149

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
318.031

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
12

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  15  8
11  13  8
12  14  8
12  19  8
13  18  8
14  20  8
15  18  8
19  21  8
20  22  8
21  22  8
9  10  8
9  11  8

$$$$
14956
  -OEChem-03091715332D

138140  0     1  0  0  0  0  0999 V2000
   16.3933    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9914    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1254   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8574    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9914    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8574   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1254   -4.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933    2.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.2594    1.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1254    1.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1254    2.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.2594    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2594    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613    2.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.3933   -0.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.9914    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2594   -1.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9292    2.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.2594   -2.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1254   -3.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.9914   -2.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.9914   -1.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0632    3.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5273    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8574   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5991    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7953    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030    1.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690    2.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030    0.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9292   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5232    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1254    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1254    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6579    3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8608    3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9258    3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1288    3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4714   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8699    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1982    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9303   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1938    3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3967    3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9303    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2594   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9914    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4662    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2594   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6623   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5284   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9914   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6001    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7987    2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5957    2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3944    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1674   -1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3944   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5474   -0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7297    3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9326    3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6623   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3944   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976    3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006    3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450    1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7130    3.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930    2.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269    0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469   -0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
 19  2  1  1  0  0  0
  2 79  1  0  0  0  0
 22  3  1  6  0  0  0
  3 81  1  0  0  0  0
 27  4  1  1  0  0  0
 30  4  1  6  0  0  0
  5 30  1  0  0  0  0
  5 35  1  0  0  0  0
 26  6  1  1  0  0  0
  6 89  1  0  0  0  0
  7 28  1  0  0  0  0
  7 92  1  0  0  0  0
  8 28  2  0  0  0  0
 31  9  1  1  0  0  0
  9100  1  0  0  0  0
 32 10  1  6  0  0  0
 10101  1  0  0  0  0
 34 11  1  1  0  0  0
 11104  1  0  0  0  0
 36 12  1  1  0  0  0
 12105  1  0  0  0  0
 42 13  1  1  0  0  0
 13113  1  0  0  0  0
 44 14  1  1  0  0  0
 14121  1  0  0  0  0
 15 49  1  0  0  0  0
 15 52  1  0  0  0  0
 48 16  1  1  0  0  0
 16129  1  0  0  0  0
 17 52  2  0  0  0  0
 33 18  1  6  0  0  0
 18 98  1  0  0  0  0
 18 99  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 20 66  1  1  0  0  0
 21 22  1  0  0  0  0
 21 28  1  1  0  0  0
 21 67  1  0  0  0  0
 22 23  1  0  0  0  0
 22 68  1  0  0  0  0
 23 69  1  0  0  0  0
 23 70  1  0  0  0  0
 24 26  1  0  0  0  0
 24 71  1  0  0  0  0
 24 72  1  0  0  0  0
 25 27  1  0  0  0  0
 25 73  1  0  0  0  0
 25 74  1  0  0  0  0
 26 29  1  0  0  0  0
 26 75  1  0  0  0  0
 27 37  1  0  0  0  0
 27 76  1  0  0  0  0
 29 31  1  0  0  0  0
 29 77  1  0  0  0  0
 29 78  1  0  0  0  0
 30 32  1  0  0  0  0
 30 80  1  0  0  0  0
 31 36  1  0  0  0  0
 31 82  1  0  0  0  0
 32 33  1  0  0  0  0
 32 83  1  0  0  0  0
 33 34  1  0  0  0  0
 33 84  1  0  0  0  0
 34 35  1  0  0  0  0
 34 85  1  0  0  0  0
 35 39  1  6  0  0  0
 35 86  1  0  0  0  0
 36 38  1  0  0  0  0
 36 87  1  0  0  0  0
 37 41  2  3  0  0  0
 37 88  1  0  0  0  0
 38 40  1  0  0  0  0
 38 90  1  0  0  0  0
 38 91  1  0  0  0  0
 39 93  1  0  0  0  0
 39 94  1  0  0  0  0
 39 95  1  0  0  0  0
 40 42  1  0  0  0  0
 40 96  1  0  0  0  0
 40 97  1  0  0  0  0
 41 45  1  0  0  0  0
 41102  1  0  0  0  0
 42 43  1  0  0  0  0
 42103  1  0  0  0  0
 43 44  1  0  0  0  0
 43106  1  0  0  0  0
 43107  1  0  0  0  0
 44 46  1  0  0  0  0
 44108  1  0  0  0  0
 45 51  2  3  0  0  0
 45109  1  0  0  0  0
 46 52  1  0  0  0  0
 46111  1  0  0  0  0
 46112  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 53  1  6  0  0  0
 47110  1  0  0  0  0
 48 50  1  0  0  0  0
 48114  1  0  0  0  0
 49 54  1  6  0  0  0
 49115  1  0  0  0  0
 50 55  1  6  0  0  0
 50 56  1  0  0  0  0
 50116  1  0  0  0  0
 51 57  1  0  0  0  0
 51117  1  0  0  0  0
 53118  1  0  0  0  0
 53119  1  0  0  0  0
 53120  1  0  0  0  0
 54122  1  0  0  0  0
 54123  1  0  0  0  0
 54124  1  0  0  0  0
 55125  1  0  0  0  0
 55126  1  0  0  0  0
 55127  1  0  0  0  0
 56 58  2  3  0  0  0
 56128  1  0  0  0  0
 57 59  2  3  0  0  0
 57130  1  0  0  0  0
 58 60  1  0  0  0  0
 58131  1  0  0  0  0
 59 61  1  0  0  0  0
 59132  1  0  0  0  0
 60 62  2  3  0  0  0
 60133  1  0  0  0  0
 61 63  2  3  0  0  0
 61134  1  0  0  0  0
 62 64  1  0  0  0  0
 62135  1  0  0  0  0
 63 65  1  0  0  0  0
 63136  1  0  0  0  0
 64 65  2  3  0  0  0
 64137  1  0  0  0  0
 65138  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14956

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1670

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
18

> <PUBCHEM_CACTVS_HBOND_DONOR>
12

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+PgAAAAAAAAAAAAAAAAAAAAAAAAAkSAAAAAAAAAAAAAAAHgAQCAAADTzxgAcCCABABgCIACDSCAAAAAAgAAAICIEAAAgbFBYAoQAiUAAH8AAPoAPI7OzOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,3R,18S,19R,20R,21S,25R,27R,30R,31R,33S,35R,37S,38R)-3-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-19,25,27,30,31,33,35,37-octahydroxy-18,20,21-trimethyl-23-oxo-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,3R,18S,19R,20R,21S,25R,27R,30R,31R,33S,35R,37S,38R)-3-[[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyl-2-oxanyl]oxy]-19,25,27,30,31,33,35,37-octahydroxy-18,20,21-trimethyl-23-oxo-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(1S,3R,18S,19R,20R,21S,25R,27R,30R,31R,33S,35R,37S,38R)-3-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-19,25,27,30,31,33,35,37-octahydroxy-18,20,21-trimethyl-23-oxo-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,3R,18S,19R,20R,21S,25R,27R,30R,31R,33S,35R,37S,38R)-3-[(2R,3S,4S,5S,6R)-4-azanyl-6-methyl-3,5-bis(oxidanyl)oxan-2-yl]oxy-18,20,21-trimethyl-19,25,27,30,31,33,35,37-octakis(oxidanyl)-23-oxidanylidene-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,3R,18S,19R,20R,21S,25R,27R,30R,31R,33S,35R,37S,38R)-3-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-19,25,27,30,31,33,35,37-octahydroxy-23-keto-18,20,21-trimethyl-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C47H73NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-33(51)22-36(53)35(52)20-19-31(49)21-32(50)23-39(55)62-29(3)28(2)42(27)56/h5-18,27-38,40-44,46,49-54,56-58,61H,19-26,48H2,1-4H3,(H,59,60)/t27-,28-,29-,30+,31+,32+,33-,34-,35+,36+,37-,38-,40+,41-,42+,43+,44-,46-,47+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
APKFDSVGJQXUKY-KKGHZKTASA-N

> <PUBCHEM_XLOGP3_AA>
0

> <PUBCHEM_EXACT_MASS>
923.488

> <PUBCHEM_MOLECULAR_FORMULA>
C47H73NO17

> <PUBCHEM_MOLECULAR_WEIGHT>
924.091

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C=CC=CC=CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC(C(CCC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1C=CC=CC=CC=CC=CC=CC=C[C@@H](C[C@H]2[C@@H]([C@H](C[C@](O2)(C[C@H](C[C@H]([C@@H](CC[C@H](C[C@H](CC(=O)O[C@H]([C@@H]([C@@H]1O)C)C)O)O)O)O)O)O)O)C(=O)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)O)N)O

> <PUBCHEM_CACTVS_TPSA>
320

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
923.488

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
65

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
19

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
7

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
32  10  6
34  11  5
36  12  5
42  13  5
44  14  5
48  16  5
33  18  6
19  2  5
20  66  5
21  28  5
22  3  6
35  39  6
37  41  1
27  4  5
30  4  6
45  51  1
47  53  6
49  54  6
50  55  6
56  58  1
57  59  1
26  6  5
60  62  1
61  63  1
64  65  1
31  9  5

$$$$
1972
  -OEChem-03091715332D

138140  0     1  0  0  0  0  0999 V2000
   16.3933    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9914    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1254   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8574    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
1972

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1670

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
18

> <PUBCHEM_CACTVS_HBOND_DONOR>
12

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+PgAAAAAAAAAAAAAAAAAAAAAAAAAkSAAAAAAAAAAAAAAAHgAQCAAADTzxgAcCCABABgCIACDSCAAAAAAgAAAICIEAAAgbFBYAoQAiUAAH8AAPoAPI7OzOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(4-amino-3,5-dihydroxy-6-methyl-tetrahydropyran-2-yl)oxy-19,25,27,30,31,33,35,37-octahydroxy-18,20,21-trimethyl-23-oxo-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-[(4-amino-3,5-dihydroxy-6-methyl-2-oxanyl)oxy]-19,25,27,30,31,33,35,37-octahydroxy-18,20,21-trimethyl-23-oxo-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
3-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-19,25,27,30,31,33,35,37-octahydroxy-18,20,21-trimethyl-23-oxo-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[4-azanyl-6-methyl-3,5-bis(oxidanyl)oxan-2-yl]oxy-18,20,21-trimethyl-19,25,27,30,31,33,35,37-octakis(oxidanyl)-23-oxidanylidene-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(4-amino-3,5-dihydroxy-6-methyl-tetrahydropyran-2-yl)oxy-19,25,27,30,31,33,35,37-octahydroxy-23-keto-18,20,21-trimethyl-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C47H73NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-33(51)22-36(53)35(52)20-19-31(49)21-32(50)23-39(55)62-29(3)28(2)42(27)56/h5-18,27-38,40-44,46,49-54,56-58,61H,19-26,48H2,1-4H3,(H,59,60)

> <PUBCHEM_IUPAC_INCHIKEY>
APKFDSVGJQXUKY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0

> <PUBCHEM_EXACT_MASS>
923.488

> <PUBCHEM_MOLECULAR_FORMULA>
C47H73NO17

> <PUBCHEM_MOLECULAR_WEIGHT>
924.091

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C=CC=CC=CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC(C(CCC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1C=CC=CC=CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC(C(CCC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O

> <PUBCHEM_CACTVS_TPSA>
320

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
923.488

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
65

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
19

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
7

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
32  10  3
34  11  3
36  12  3
42  13  3
44  14  3
48  16  3
33  18  3
19  2  3
20  25  3
21  28  3
22  3  3
35  39  3
37  41  1
27  4  3
30  4  3
45  51  1
47  53  3
49  54  3
50  55  3
56  58  1
57  59  1
26  6  3
60  62  1
61  63  1
64  65  1
31  9  3

$$$$
124203114
  -OEChem-03091715332D

 74 77  0     1  0  0  0  0  0999 V2000
    2.5357   -4.4693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -1.4170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -2.4170    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0628   -2.9170    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1968   -2.4170    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.8750   -1.1122    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0628   -0.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -2.9238    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -2.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -1.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -1.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -3.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857   -0.1617    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.9288   -0.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -3.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -2.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -4.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -1.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -4.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -2.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    0.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -3.9727    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5179    0.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    0.9950    0.0000 C   1  0  0  0  0  0  0  0  0  0  0  0
   10.7855    1.9455    0.0000 C   1  0  0  0  0  0  0  0  0  0  0  0
   11.0962    2.8960    0.0000 C   1  0  0  0  0  0  0  0  0  0  0  0
   11.0630    3.8955    0.0000 C   1  0  0  0  0  0  0  0  0  0  0  0
   12.0467    2.5854    0.0000 C   1  0  0  0  0  0  0  0  0  0  0  0
    7.9944   -3.0335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6021   -3.2228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7337   -2.1070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875   -1.0161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613   -0.4420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643   -0.4420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -3.2886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -3.0309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847   -0.8344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -1.5246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -2.3317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -1.5023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -4.5389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -3.8430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783    0.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488   -0.4170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.2030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088   -0.4170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -1.8931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -1.8777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -5.1062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -1.9286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993   -1.3039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -1.9191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -4.9911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -4.9880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -2.3024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -2.9891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848   -0.5752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780   -0.0429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -4.5927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    0.9966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    1.0440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    0.1685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0642    0.8024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8856    1.1876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.1572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3749    1.7529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1962    2.1381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5069    3.0887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0425    4.5152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4434    3.8749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6360    2.3928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0673    1.9657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2393    3.1747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6827    3.9161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 22  1  1  1  0  0  0
  1 65  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  1  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 30  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 31  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 32  1  0  0  0  0
  7 10  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  1  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 17  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 21  1  0  0  0  0
 13 23  1  0  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 22  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 22  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 24  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 25  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 25 26  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 68  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 27 74  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
M  ISO  5  24  13  25  13  26  13  27  13  28  13
M  END
> <PUBCHEM_COMPOUND_CID>
124203114

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
591

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,10R,13S)-17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,10R,13S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
(3S,10R,13S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,10R,13S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,10R,13S)-17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19?,21-,22?,23?,24?,25?,26-,27+/m0/s1/i1+1,2+1,6+1,7+1,18+1

> <PUBCHEM_IUPAC_INCHIKEY>
HVYWMOMLDIMFJA-GRVFDJAVSA-N

> <PUBCHEM_EXACT_MASS>
391.372

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O

> <PUBCHEM_MOLECULAR_WEIGHT>
391.626

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C[13CH2][13CH2][13CH]([13CH3])[13CH3])C1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CC[C@@H](C4)O)C)C

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
391.372

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
5

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
22  1  5
13  23  3
2  14  5
3  9  3
4  12  3
5  10  3
6  11  3
8  18  5

$$$$
122223817
  -OEChem-03091715332D

108112  0     1  0  0  0  0  0999 V2000
   13.7944   -3.1960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9342   -1.6927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8624   -4.1693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -2.6526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0624   -3.1894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7342   -2.6727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5420   -1.6526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1875   -0.1437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.1875   -1.1437    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.3215   -1.6437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.4555   -1.1437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.1338    0.1610    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.3215    0.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5455   -1.6506    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.1338   -1.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4555   -0.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7174   -0.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3376   -2.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4444    1.1116    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.1875    0.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5374   -2.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6186   -1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4395   -3.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5532   -0.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6020   -3.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6708   -1.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4229    1.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6624   -2.6994    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.7766    1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7336    2.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7121    2.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0227    3.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.0013    3.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1983   -2.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3304   -3.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4663   -2.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5983   -3.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8663   -3.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0022   -2.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0061   -1.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1343   -3.1627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1420   -1.1627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2702   -2.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2740   -1.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4099   -1.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2775   -1.9889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0609   -2.0630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1916   -0.7187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9735    0.2929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7200    0.8312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9230    0.8312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8827   -2.0154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6711   -1.7577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2434    0.4389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8449   -0.2514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1782   -1.0584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1782   -0.2290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5556   -3.2656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9467   -2.5697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1980   -3.6494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5442   -1.3581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320   -2.9672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4123   -0.5360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 28  1  1  1  0  0  0
  1 33  1  0  0  0  0
  2 33  2  0  0  0  0
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  4  7  1  0  0  0  0
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  6102  1  0  0  0  0
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  8  9  1  0  0  0  0
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  8 13  1  0  0  0  0
  8 20  1  1  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 48  1  6  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 10 49  1  1  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 50  1  6  0  0  0
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 12 19  1  0  0  0  0
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 13 52  1  0  0  0  0
 13 53  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  1  0  0  0
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 15 54  1  0  0  0  0
 15 55  1  0  0  0  0
 16 56  1  0  0  0  0
 16 57  1  0  0  0  0
 17 58  1  0  0  0  0
 17 59  1  0  0  0  0
 18 23  1  0  0  0  0
 18 60  1  0  0  0  0
 18 61  1  0  0  0  0
 19 27  1  0  0  0  0
 19 29  1  6  0  0  0
 19 62  1  0  0  0  0
 20 63  1  0  0  0  0
 20 64  1  0  0  0  0
 20 65  1  0  0  0  0
 21 23  2  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 66  1  0  0  0  0
 22 67  1  0  0  0  0
 23 68  1  0  0  0  0
 24 69  1  0  0  0  0
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 25 28  1  0  0  0  0
 25 72  1  0  0  0  0
 25 73  1  0  0  0  0
 26 28  1  0  0  0  0
 26 74  1  0  0  0  0
 26 75  1  0  0  0  0
 27 30  1  0  0  0  0
 27 76  1  0  0  0  0
 27 77  1  0  0  0  0
 28 78  1  0  0  0  0
 29 79  1  0  0  0  0
 29 80  1  0  0  0  0
 29 81  1  0  0  0  0
 30 31  1  0  0  0  0
 30 82  1  0  0  0  0
 30 83  1  0  0  0  0
 31 32  1  0  0  0  0
 31 84  1  0  0  0  0
 31 85  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 32 86  1  0  0  0  0
 34 87  1  0  0  0  0
 34 88  1  0  0  0  0
 34 89  1  0  0  0  0
 35 90  1  0  0  0  0
 35 91  1  0  0  0  0
 35 92  1  0  0  0  0
 36 37  1  0  0  0  0
 36 94  1  0  0  0  0
 36 95  1  0  0  0  0
 37 38  1  0  0  0  0
 37 96  1  0  0  0  0
 37 97  1  0  0  0  0
 38 39  1  0  0  0  0
 38 98  1  0  0  0  0
 38 99  1  0  0  0  0
 39100  1  0  0  0  0
 39101  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
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 42103  1  0  0  0  0
 43 45  2  0  0  0  0
 43104  1  0  0  0  0
 44 46  2  0  0  0  0
 44105  1  0  0  0  0
 45 46  1  0  0  0  0
 45106  1  0  0  0  0
 46 47  1  0  0  0  0
 47107  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
122223817

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1110

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/OAAAAAAAAAAAAAAAAAAAAYAAAAAwYMEAAAAAAGCBAAAAHgAUCAAADxThmAYyCILQBACoAjFzGACCAAAkAAAIiIEoBNkIILKAlRGMIQhk1gCIiYeYyPCPwAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[4-[[4-[(Z)-hydroxyiminomethyl]benzoyl]amino]butyl]carbamate

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-[[[4-[(Z)-hydroxyiminomethyl]phenyl]-oxomethyl]amino]butyl]carbamic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[4-[[4-[(Z)-hydroxyiminomethyl]benzoyl]amino]butyl]carbamate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[4-[[4-[(Z)-hydroxyiminomethyl]phenyl]carbonylamino]butyl]carbamate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-[[4-[(Z)-hydroximinomethyl]benzoyl]amino]butyl]carbamic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C40H61N3O4/c1-27(2)9-8-10-28(3)34-17-18-35-33-16-15-31-25-32(19-21-39(31,4)36(33)20-22-40(34,35)5)47-38(45)42-24-7-6-23-41-37(44)30-13-11-29(12-14-30)26-43-46/h11-15,26-28,32-36,46H,6-10,16-25H2,1-5H3,(H,41,44)(H,42,45)/b43-26-/t28-,32+,33+,34-,35+,36+,39+,40-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WMNHFFDQUQZVAI-TVXVYQTMSA-N

> <PUBCHEM_XLOGP3_AA>
10.4

> <PUBCHEM_EXACT_MASS>
647.466

> <PUBCHEM_MOLECULAR_FORMULA>
C40H61N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
647.945

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)NCCCCNC(=O)C5=CC=C(C=C5)C=NO)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)NCCCCNC(=O)C5=CC=C(C=C5)/C=N\O)C)C

> <PUBCHEM_CACTVS_TPSA>
100

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
647.466

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
47

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
16

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
28  1  5
10  49  5
11  50  6
12  51  6
14  24  5
19  29  6
41  42  8
41  43  8
42  44  8
43  45  8
44  46  8
45  46  8
8  20  5
9  48  6

$$$$
102468655
  -OEChem-03091715332D

155160  0     1  0  0  0  0  0999 V2000
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   26.2408   -2.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7088   -3.6197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.0897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3845   -2.1030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.4941   -0.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   32.4941   -1.6074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   31.6281   -2.1074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   30.7621   -1.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   33.4404   -0.3027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   31.6281   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8521   -2.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   33.4404   -1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7621   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0240   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6442   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7510    0.6478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   32.4941    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8441   -3.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9253   -1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7461   -3.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8598   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9086   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9774   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7295    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9690   -3.1631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   33.0832    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0402    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
102468655

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1370

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
29

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+OAAAAAAAAAAAAAAAAAAAAYAAAAAwYMGCAAAAAGCBQAAAHgAAAAAADxzhmAYyzoIABACoAjTzTACCCAAgIgAIiAEmbJgMJrKEsZuCOCDkwBEI6Ae4yPCPoEAAAAAAAADAgAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 11-[4-[(4-octoxyphenyl)iminomethyl]phenoxy]undecanoate

> <PUBCHEM_IUPAC_CAS_NAME>
11-[4-[(4-octoxyphenyl)iminomethyl]phenoxy]undecanoic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 11-[4-[(4-octoxyphenyl)iminomethyl]phenoxy]undecanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 11-[4-[(4-octoxyphenyl)iminomethyl]phenoxy]undecanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
11-[4-[(4-octoxyphenyl)iminomethyl]phenoxy]undecanoic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C59H91NO4/c1-7-8-9-10-16-19-42-63-51-32-28-49(29-33-51)60-44-47-25-30-50(31-26-47)62-41-20-17-14-12-11-13-15-18-24-57(61)64-52-37-39-58(5)48(43-52)27-34-53-55-36-35-54(46(4)23-21-22-45(2)3)59(55,6)40-38-56(53)58/h25-33,44-46,52-56H,7-24,34-43H2,1-6H3/t46-,52+,53+,54-,55+,56+,58+,59-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DFUYWUFIANRSCJ-UAOAINTNSA-N

> <PUBCHEM_XLOGP3_AA>
19.2

> <PUBCHEM_EXACT_MASS>
877.695

> <PUBCHEM_MOLECULAR_FORMULA>
C59H91NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
878.38

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCOC1=CC=C(C=C1)N=CC2=CC=C(C=C2)OCCCCCCCCCCC(=O)OC3CCC4(C5CCC6(C(C5CC=C4C3)CCC6C(C)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCOC1=CC=C(C=C1)N=CC2=CC=C(C=C2)OCCCCCCCCCCC(=O)O[C@H]3CC[C@@]4([C@H]5CC[C@]6([C@H]([C@@H]5CC=C4C3)CC[C@@H]6[C@H](C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
57.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
877.695

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
64

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
26  1  5
10  68  6
12  22  5
17  27  6
44  45  8
44  46  8
45  47  8
46  48  8
47  49  8
48  49  8
58  60  8
58  61  8
6  18  5
60  63  8
61  64  8
62  63  8
62  64  8
7  65  6
8  66  5
9  67  6

$$$$
101661858
  -OEChem-03091715332D

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  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1 45  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  2  0  0  0  0
  2 11  2  0  0  0  0
  2 50  1  0  0  0  0
 33  3  1  1  0  0  0
  3 38  1  0  0  0  0
  4 38  2  0  0  0  0
  5 46  1  0  0  0  0
  5101  1  0  0  0  0
  6102  1  0  0  0  0
  9103  1  0  0  0  0
 12 38  1  0  0  0  0
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 13 14  1  0  0  0  0
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 14 15  1  0  0  0  0
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 17 22  1  0  0  0  0
 17 24  1  0  0  0  0
 17 54  1  6  0  0  0
 18 21  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 19 26  1  0  0  0  0
 19 27  1  0  0  0  0
 19 29  1  1  0  0  0
 20 22  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 23 28  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 24 32  1  0  0  0  0
 24 34  1  6  0  0  0
 24 65  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 26 28  2  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 28 71  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
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 30 33  1  0  0  0  0
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
 31 33  1  0  0  0  0
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 32 35  1  0  0  0  0
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 34 83  1  0  0  0  0
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 39 92  1  0  0  0  0
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 41 43  1  0  0  0  0
 42 44  1  0  0  0  0
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 43 45  2  0  0  0  0
 43 97  1  0  0  0  0
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 45 47  1  0  0  0  0
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 48 50  2  0  0  0  0
 48 99  1  0  0  0  0
 49 50  1  0  0  0  0
 49100  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101661858

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1500

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+PABgAAAAAAAAAAAAAAAAAYAAAAAwYMGCAAAAAGDBUAAAHgQQCAAADxyh2AIyz8LABoKIAiRCWHDCAEAhIgAAiBgGbIkIJiLCkZOMcAxm1BlI2AeQwPAPkAABxCAaAADgAAeIQDQAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]-5-hydroxy-naphthalene-2,7-disulfonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-oxomethyl]amino]-5-hydroxynaphthalene-2,7-disulfonic acid

> <PUBCHEM_IUPAC_NAME>
4-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]-5-hydroxynaphthalene-2,7-disulfonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]-5-oxidanyl-naphthalene-2,7-disulfonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]-5-hydroxy-naphthalene-2,7-disulfonic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C38H53NO9S2/c1-22(2)7-6-8-23(3)30-11-12-31-29-10-9-25-19-26(13-15-37(25,4)32(29)14-16-38(30,31)5)48-36(41)39-33-20-27(49(42,43)44)17-24-18-28(50(45,46)47)21-34(40)35(24)33/h9,17-18,20-23,26,29-32,40H,6-8,10-16,19H2,1-5H3,(H,39,41)(H,42,43,44)(H,45,46,47)/t23-,26+,29+,30-,31+,32+,37+,38-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
AGIZTRWBPPVJAN-RYHPFESRSA-N

> <PUBCHEM_XLOGP3_AA>
9.4

> <PUBCHEM_EXACT_MASS>
731.316

> <PUBCHEM_MOLECULAR_FORMULA>
C38H53NO9S2

> <PUBCHEM_MOLECULAR_WEIGHT>
731.96

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)NC5=C6C(=CC(=C5)S(=O)(=O)O)C=C(C=C6O)S(=O)(=O)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)NC5=C6C(=CC(=C5)S(=O)(=O)O)C=C(C=C6O)S(=O)(=O)O)C)C

> <PUBCHEM_CACTVS_TPSA>
184

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
731.316

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
50

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
25

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  25  5
14  51  6
15  52  5
16  53  6
17  54  6
19  29  5
24  34  6
33  3  5
41  42  8
41  43  8
42  44  8
42  46  8
43  45  8
44  47  8
44  48  8
45  47  8
46  49  8
48  50  8
49  50  8

$$$$
101624109
  -OEChem-03091715332D

 74 77  0     1  0  0  0  0  0999 V2000
    2.5357   -3.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -0.6074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9288   -1.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0628   -2.1074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1968   -1.6074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -0.3027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0628   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -2.1143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750   -1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    0.6478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -3.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -3.1631    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5179    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7425    3.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0962    3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -2.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -2.5267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -1.1824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7148   -0.1708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -2.4791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -2.2214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847   -0.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -0.7151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -1.5222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.6927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -3.7293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -3.0334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783    1.2371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.0126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -1.0835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -1.0682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -4.2967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -1.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993   -0.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -1.1095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -4.1816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -4.1785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -1.4929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -2.1795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848    0.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    0.7667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -3.7831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    1.8062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    1.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    0.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    2.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    1.8919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4739    1.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0672    1.9234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1781    2.4998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5577    4.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6821    4.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6347    3.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8704    2.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3492    3.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6147    3.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 22  1  1  6  0  0  0
  1 65  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  6  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 29  1  1  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 30  1  6  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 31  1  1  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 32  1  1  0  0  0
  7 10  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  6  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 17  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 21  1  0  0  0  0
 13 23  1  6  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 22  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 22  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 24  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 25  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 25 26  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 68  1  0  0  0  0
 27 72  1  0  0  0  0
 27 73  1  0  0  0  0
 27 74  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101624109

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
591

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3R,8R,9R,10S,13S,14R,17S)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(3R,8R,9R,10S,13S,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
(3R,8R,9R,10S,13S,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3R,8R,9R,10S,13S,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3R,8R,9R,10S,13S,14R,17S)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21-,22-,23+,24-,25-,26-,27+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HVYWMOMLDIMFJA-WMLRFPDFSA-N

> <PUBCHEM_XLOGP3>
8.7

> <PUBCHEM_EXACT_MASS>
386.355

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O

> <PUBCHEM_MOLECULAR_WEIGHT>
386.664

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@@H]1CC[C@H]2[C@]1(CC[C@@H]3[C@@H]2CC=C4[C@]3(CC[C@H](C4)O)C)C

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
386.355

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
22  1  6
13  23  6
2  14  6
3  29  5
4  30  6
5  31  5
6  32  5
8  18  6

$$$$
100934330
  -OEChem-03091715332D

113117  0     1  0  0  0  0  0999 V2000
   12.7819   -3.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2786   -4.3513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2853   -2.6115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7886   -1.7513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7954    0.0116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2987    0.8718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8087    3.4756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3121    4.3474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121    4.3513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3071   -0.9315    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3071   -1.9315    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.4411   -2.4315    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.5750   -1.9315    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.2533   -0.6268    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.4411   -0.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6650   -2.4384    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.2533   -2.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5750   -0.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8369   -1.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4571   -3.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5640    0.3237    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3071    0.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6570   -3.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7382   -1.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5591   -4.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6727   -1.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7216   -4.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7903   -2.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5425    0.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7819   -3.4872    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.8961    1.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8531    1.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8316    1.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1423    2.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2853   -2.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1208    2.8434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4745    3.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7886   -1.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7886   -1.7398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2920   -0.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2920   -0.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7953   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7953    0.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2987    0.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8020    1.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8020    1.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3054    2.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3054    2.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8087    3.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3970   -2.7768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1804   -2.8508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3111   -1.5065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0930   -0.4949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8396    0.0434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0425    0.0434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0023   -2.8032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7907   -2.5455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3630   -0.3489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9644   -1.0392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2978   -1.8463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2978   -1.0168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6751   -4.0534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0663   -3.3575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9573    0.1959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9271    0.0685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3071    0.6885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6871    0.0685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1464   -1.4076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3483   -1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4900    1.2117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6854    2.6178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6241    4.8832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0041    4.8894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.8156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  1 35  1  0  0  0  0
 30  2  1  1  0  0  0
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  8  9  1  0  0  0  0
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  9112  1  0  0  0  0
  9113  1  0  0  0  0
 10 11  1  0  0  0  0
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 10 15  1  0  0  0  0
 10 22  1  1  0  0  0
 11 12  1  0  0  0  0
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 11 50  1  6  0  0  0
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 14 21  1  0  0  0  0
 14 53  1  6  0  0  0
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 15 55  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 26  1  1  0  0  0
 17 19  1  0  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
 19 60  1  0  0  0  0
 19 61  1  0  0  0  0
 20 25  1  0  0  0  0
 20 62  1  0  0  0  0
 20 63  1  0  0  0  0
 21 29  1  0  0  0  0
 21 31  1  6  0  0  0
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 22 65  1  0  0  0  0
 22 66  1  0  0  0  0
 22 67  1  0  0  0  0
 23 25  2  0  0  0  0
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 24 28  1  0  0  0  0
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 28 30  1  0  0  0  0
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 29 32  1  0  0  0  0
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 31 80  1  0  0  0  0
 31 81  1  0  0  0  0
 31 82  1  0  0  0  0
 32 33  1  0  0  0  0
 32 83  1  0  0  0  0
 32 84  1  0  0  0  0
 33 34  1  0  0  0  0
 33 86  1  0  0  0  0
 33 87  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 88  1  0  0  0  0
 36 89  1  0  0  0  0
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 38 39  1  0  0  0  0
 38 95  1  0  0  0  0
 38 96  1  0  0  0  0
 39 40  1  0  0  0  0
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 40100  1  0  0  0  0
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 41101  1  0  0  0  0
 41102  1  0  0  0  0
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 42103  1  0  0  0  0
 42104  1  0  0  0  0
 43105  1  0  0  0  0
 43106  1  0  0  0  0
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 46 48  2  0  0  0  0
 46108  1  0  0  0  0
 47109  1  0  0  0  0
 48 49  1  0  0  0  0
 48110  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
100934330

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1150

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
17

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/uAAAAAAAAAAAAAAAAAAAAYAAAAA8YIEAAAAAAGCBgAAAHgAYCAAADwThmgY/uJLqFgCoAjN3fACChCk1AiIc+KE4ZNiYIPrA1ZGkYYhk1gLMyeeYwfAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3R,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 6-[(6-hydrazinopyridine-3-carbonyl)amino]hexyl carbonate

> <PUBCHEM_IUPAC_CAS_NAME>
carbonic acid 6-[[(6-hydrazinyl-3-pyridinyl)-oxomethyl]amino]hexyl [(3R,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
6-[(6-hydrazinylpyridine-3-carbonyl)amino]hexyl [(3R,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] carbonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-[(6-diazanylpyridin-3-yl)carbonylamino]hexyl [(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-oxidanyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] carbonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
carbonic acid [(3R,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 6-[(6-hydrazinonicotinoyl)amino]hexyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C40H64N4O5/c1-27(2)11-10-12-28(3)32-16-17-33-31-15-14-30-25-40(47,22-21-38(30,4)34(31)19-20-39(32,33)5)49-37(46)48-24-9-7-6-8-23-42-36(45)29-13-18-35(44-41)43-26-29/h13-14,18,26-28,31-34,47H,6-12,15-17,19-25,41H2,1-5H3,(H,42,45)(H,43,44)/t28-,31+,32-,33+,34+,38+,39-,40-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VLPQFYGFYVWFCH-DOUXAVGUSA-N

> <PUBCHEM_XLOGP3_AA>
10.2

> <PUBCHEM_EXACT_MASS>
680.488

> <PUBCHEM_MOLECULAR_FORMULA>
C40H64N4O5

> <PUBCHEM_MOLECULAR_WEIGHT>
680.975

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)(O)OC(=O)OCCCCCCNC(=O)C5=CN=C(C=C5)NN)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@](C4)(O)OC(=O)OCCCCCCNC(=O)C5=CN=C(C=C5)NN)C)C

> <PUBCHEM_CACTVS_TPSA>
136

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
680.488

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
49

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
16

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  22  5
11  50  6
12  51  5
13  52  6
14  53  6
16  26  5
30  2  5
21  31  6
45  46  8
45  47  8
46  48  8
48  49  8
7  47  8
7  49  8

$$$$
102468657
  -OEChem-03091715332D

146151  0     1  0  0  0  0  0999 V2000
    5.8431   -3.3507    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8364   -5.0866    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9751   -3.8474    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9684   -5.5833    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7110   -2.8540    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7043   -4.5900    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1072   -4.3440    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1005   -6.0799    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5790   -2.3574    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5723   -4.0933    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2392   -4.8407    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2326   -6.5766    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.7020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3713   -5.3374    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646   -7.0732    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.4076   -0.2921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5473    1.2112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6153    0.2379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8077   -3.2320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2794   -1.2454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.8007    2.7602    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
102468657

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1950

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
20

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
26

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+OcAAAAAAAAAAAAAAAAAAAYAAAAAwYMGCAAAAAGCBQAAAHwAAAAAADxzhmBYyzoIABACoAjTzTACCCAAgIgAIiAEmbJgMJrKEsZuCOCDkwBEI6Ae4yPCPoEAAAAAAAADAgAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 8-[4-[[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)phenyl]iminomethyl]phenoxy]octanoate

> <PUBCHEM_IUPAC_CAS_NAME>
8-[4-[[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)phenyl]iminomethyl]phenoxy]octanoic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 8-[4-[[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)phenyl]iminomethyl]phenoxy]octanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 8-[4-[[4-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecakis(fluoranyl)octoxy]phenyl]iminomethyl]phenoxy]octanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
8-[4-[[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)phenyl]iminomethyl]phenoxy]caprylic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C56H70F15NO4/c1-35(2)12-11-13-36(3)44-25-26-45-43-24-17-38-32-42(27-29-48(38,4)46(43)28-30-49(44,45)5)76-47(73)14-9-7-6-8-10-31-74-40-20-15-37(16-21-40)33-72-39-18-22-41(23-19-39)75-34-50(57,58)51(59,60)52(61,62)53(63,64)54(65,66)55(67,68)56(69,70)71/h15-23,33,35-36,42-46H,6-14,24-32,34H2,1-5H3/t36-,42+,43+,44-,45+,46+,48+,49-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FAIATAYRLLDETK-ZNHZIQBKSA-N

> <PUBCHEM_XLOGP3_AA>
19.3

> <PUBCHEM_EXACT_MASS>
1105.507

> <PUBCHEM_MOLECULAR_FORMULA>
C56H70F15NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
1106.155

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CCCCCCCOC5=CC=C(C=C5)C=NC6=CC=C(C=C6)OCC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)CCCCCCCOC5=CC=C(C=C5)C=NC6=CC=C(C=C6)OCC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C)C

> <PUBCHEM_CACTVS_TPSA>
57.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
1105.507

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
76

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
41  16  5
21  33  5
22  77  6
23  78  5
24  79  6
25  80  6
27  37  5
32  42  6
56  57  8
56  58  8
57  59  8
58  60  8
59  61  8
60  61  8
67  71  8
67  72  8
71  75  8
72  76  8
74  75  8
74  76  8

$$$$
102468656
  -OEChem-03091715332D

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M  END
> <PUBCHEM_COMPOUND_CID>
102468656

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1930

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
20

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
25

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+OcAAAAAAAAAAAAAAAAAAAYAAAAAwYMGCAAAAAGCBQAAAHwAAAAAADxzhmBYyzoIABACoAjTzTACCCAAgIgAIiAEmbJgMJrKEsZuCOCDkwBEI6Ae4yPCPoEAAAAAAAADAgAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 7-[4-[[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)phenyl]iminomethyl]phenoxy]heptanoate

> <PUBCHEM_IUPAC_CAS_NAME>
7-[4-[[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)phenyl]iminomethyl]phenoxy]heptanoic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 7-[4-[[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)phenyl]iminomethyl]phenoxy]heptanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 7-[4-[[4-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecakis(fluoranyl)octoxy]phenyl]iminomethyl]phenoxy]heptanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-[4-[[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)phenyl]iminomethyl]phenoxy]enanthic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C55H68F15NO4/c1-34(2)11-10-12-35(3)43-24-25-44-42-23-16-37-31-41(26-28-47(37,4)45(42)27-29-48(43,44)5)75-46(72)13-8-6-7-9-30-73-39-19-14-36(15-20-39)32-71-38-17-21-40(22-18-38)74-33-49(56,57)50(58,59)51(60,61)52(62,63)53(64,65)54(66,67)55(68,69)70/h14-22,32,34-35,41-45H,6-13,23-31,33H2,1-5H3/t35-,41+,42+,43-,44+,45+,47+,48-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
AQIIJMQMKQVXBI-AYVHRLGNSA-N

> <PUBCHEM_XLOGP3_AA>
18.7

> <PUBCHEM_EXACT_MASS>
1091.491

> <PUBCHEM_MOLECULAR_FORMULA>
C55H68F15NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
1092.128

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CCCCCCOC5=CC=C(C=C5)C=NC6=CC=C(C=C6)OCC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)CCCCCCOC5=CC=C(C=C5)C=NC6=CC=C(C=C6)OCC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C)C

> <PUBCHEM_CACTVS_TPSA>
57.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
1091.491

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
75

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
41  16  5
21  33  5
22  76  6
23  77  5
24  78  6
25  79  6
27  37  5
32  42  6
55  56  8
55  57  8
56  58  8
57  59  8
58  60  8
59  60  8
62  70  8
62  71  8
70  74  8
71  75  8
73  74  8
73  75  8

$$$$
102468654
  -OEChem-03091715332D

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   28.2182   -2.2273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   35.6026    0.1866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   36.1959    0.7189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.2864   -2.8978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   34.3972    1.7584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   33.5216    1.8058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   35.8722    2.3765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   35.2789    1.8442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   36.8918    1.3434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   37.4850    1.8757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   36.5752    2.7857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8212   -4.1742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.6182   -4.1773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   36.9755    4.0719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   36.1000    4.1193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   38.2883    2.5131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   36.0526    3.2438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   38.7671    3.2476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   38.0325    3.7264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7578   -2.7241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   24.0892   -4.1676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8862   -4.1706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0258   -2.7174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2287   -2.7143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3571   -4.1609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1542   -4.1640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2937   -2.7107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4967   -2.7077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6251   -4.1542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4221   -4.1573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5617   -2.7041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7647   -2.7010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5124   -1.1075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3094   -1.1106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5151    0.4759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1028   -1.9487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 78154  1  0  0  0  0
 79155  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
102468654

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
2000

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
20

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
29

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+OcAAAAAAAAAAAAAAAAAAAYAAAAAwYMGCAAAAAGCBQAAAHwAAAAAADxzhmBYyzoIABACoAjTzTACCCAAgIgAIiAEmbJgMJrKEsZuCOCDkwBEI6Ae4yPCPoEAAAAAAAADAgAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 11-[4-[[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)phenyl]iminomethyl]phenoxy]undecanoate

> <PUBCHEM_IUPAC_CAS_NAME>
11-[4-[[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)phenyl]iminomethyl]phenoxy]undecanoic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 11-[4-[[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)phenyl]iminomethyl]phenoxy]undecanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 11-[4-[[4-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecakis(fluoranyl)octoxy]phenyl]iminomethyl]phenoxy]undecanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
11-[4-[[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)phenyl]iminomethyl]phenoxy]undecanoic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C59H76F15NO4/c1-38(2)15-14-16-39(3)47-28-29-48-46-27-20-41-35-45(30-32-51(41,4)49(46)31-33-52(47,48)5)79-50(76)17-12-10-8-6-7-9-11-13-34-77-43-23-18-40(19-24-43)36-75-42-21-25-44(26-22-42)78-37-53(60,61)54(62,63)55(64,65)56(66,67)57(68,69)58(70,71)59(72,73)74/h18-26,36,38-39,45-49H,6-17,27-35,37H2,1-5H3/t39-,45+,46+,47-,48+,49+,51+,52-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GVDUUAAIZYCOFF-FDRJGKCGSA-N

> <PUBCHEM_XLOGP3_AA>
20.9

> <PUBCHEM_EXACT_MASS>
1147.553

> <PUBCHEM_MOLECULAR_FORMULA>
C59H76F15NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
1148.236

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CCCCCCCCCCOC5=CC=C(C=C5)C=NC6=CC=C(C=C6)OCC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)CCCCCCCCCCOC5=CC=C(C=C5)C=NC6=CC=C(C=C6)OCC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C)C

> <PUBCHEM_CACTVS_TPSA>
57.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
1147.553

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
79

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
41  16  5
21  33  5
22  80  6
23  81  5
24  82  6
25  83  6
27  37  5
32  42  6
59  60  8
59  61  8
60  62  8
61  63  8
62  64  8
63  64  8
74  76  8
74  77  8
75  78  8
75  79  8
76  78  8
77  79  8

$$$$
102468650
  -OEChem-03091715332D

137142  0     1  0  0  0  0  0999 V2000
    5.8171    0.0018    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8238    1.7300    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9530    0.5051    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9597    2.2333    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6812   -0.5015    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879    1.2267    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0889    1.0085    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0956    2.7367    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5453   -1.0049    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520    0.7233    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2248    1.5118    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2315    3.2400    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.3826    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3608    2.0152    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3674    3.7433    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.7575   -3.6975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8972   -2.1942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5614   -3.6775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7807   -0.1474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2370   -2.1608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.1506   -0.6452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.1506   -1.6452    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.2845   -2.1452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.4185   -1.6452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   29.0968   -0.3404    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.2845   -0.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5085   -2.1520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   29.0968   -1.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4185   -0.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6804   -1.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3006   -3.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4074    0.6101    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.1506    0.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5005   -3.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5817   -1.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4026   -3.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5162   -1.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   28.7396    1.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6966    1.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6751    1.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9858    2.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   32.9643    3.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3179    3.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3205    0.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4564    1.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8641    2.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.2065   -0.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5151    0.4659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1028   -1.9587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
102468650

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1890

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
20

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
23

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+OcAAAAAAAAAAAAAAAAAAAYAAAAAwYMGCAAAAAGCBQAAAHwAAAAAADxzhmBYyzoIABACoAjTzTACCCAAgIgAIiAEmbJgMJrKEsZuCOCDkwBEI6Ae45PgPoEAAAAAAAADAgAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-[4-[[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)phenyl]iminomethyl]phenoxy]pentanoate

> <PUBCHEM_IUPAC_CAS_NAME>
5-[4-[[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)phenyl]iminomethyl]phenoxy]pentanoic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-[4-[[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)phenyl]iminomethyl]phenoxy]pentanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-[4-[[4-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecakis(fluoranyl)octoxy]phenyl]iminomethyl]phenoxy]pentanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[4-[[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)phenyl]iminomethyl]phenoxy]valeric acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C53H64F15NO4/c1-32(2)9-8-10-33(3)41-22-23-42-40-21-14-35-29-39(24-26-45(35,4)43(40)25-27-46(41,42)5)73-44(70)11-6-7-28-71-37-17-12-34(13-18-37)30-69-36-15-19-38(20-16-36)72-31-47(54,55)48(56,57)49(58,59)50(60,61)51(62,63)52(64,65)53(66,67)68/h12-20,30,32-33,39-43H,6-11,21-29,31H2,1-5H3/t33-,39+,40+,41-,42+,43+,45+,46-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
AKTNRIRDXHBTAM-FUTKTCKSSA-N

> <PUBCHEM_XLOGP3_AA>
17.8

> <PUBCHEM_EXACT_MASS>
1063.46

> <PUBCHEM_MOLECULAR_FORMULA>
C53H64F15NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
1064.074

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CCCCOC5=CC=C(C=C5)C=NC6=CC=C(C=C6)OCC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)CCCCOC5=CC=C(C=C5)C=NC6=CC=C(C=C6)OCC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C)C

> <PUBCHEM_CACTVS_TPSA>
57.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
1063.46

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
73

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
41  16  5
21  33  5
22  74  6
23  75  5
24  76  6
25  77  6
27  37  5
32  42  6
53  54  8
53  55  8
54  56  8
55  57  8
56  58  8
57  58  8
60  63  8
60  64  8
63  70  8
64  71  8
70  72  8
71  72  8

$$$$
102194120
  -OEChem-03091715332D

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 77156  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
102194120

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1970

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
23

> <PUBCHEM_CACTVS_HBOND_DONOR>
13

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
18

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/PgAAAAAAAAAAAAAAAAAAAeIAAAA0aJEiAAAAAGCBgAAAHgAICAAADxzxlgcuiBIIBgCiAzRnRAQABAQxkgAQGAA4eAgTVAJAoQg3QAAHwADPIAPQ4PwPgAAAAAAAAADQAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3R,4S,5S,6R)-2-[(2S,3S,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-6-[[1-[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]triazol-4-yl]methoxy]-4,5-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3R,4S,5S,6R)-2-[[(2S,3S,4R,5R,6S)-2-[[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[[1-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-4-triazolyl]methoxy]-2-(hydroxymethyl)-3-oxanyl]oxy]-5-hydroxy-6-(hydroxymethyl)-4-[[(2S,3R,4S,5R)-3,4,5-trihydroxy-2-oxanyl]oxy]-3-oxanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_NAME>
(2S,3R,4S,5S,6R)-2-[(2S,3S,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[[1-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]triazol-4-yl]methoxy]-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3R,4S,5S,6R)-2-[(2S,3S,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-6-[[1-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-oxidanyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-1,2,3-triazol-4-yl]methoxy]-2-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]oxy-6-(hydroxymethyl)-5-oxidanyl-4-[(2S,3R,4S,5R)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3R,4S,5S,6R)-2-[(2S,3S,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-6-[[1-[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]triazol-4-yl]methoxy]-4,5-dihydroxy-2-methylol-tetrahydropyran-3-yl]oxy-5-hydroxy-6-methylol-4-[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl]oxy-6-methylol-tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C53H87N3O21/c1-24(2)7-6-8-25(3)29-11-12-30-28-10-9-26-17-53(69,16-15-51(26,4)31(28)13-14-52(29,30)5)56-18-27(54-55-56)22-70-47-43(68)40(65)44(35(21-59)74-47)75-50-46(77-49-42(67)39(64)37(62)33(19-57)72-49)45(38(63)34(20-58)73-50)76-48-41(66)36(61)32(60)23-71-48/h9,18,24-25,28-50,57-69H,6-8,10-17,19-23H2,1-5H3/t25-,28+,29-,30+,31+,32-,33-,34+,35-,36+,37-,38-,39+,40-,41-,42-,43-,44-,45-,46+,47-,48+,49+,50+,51+,52-,53+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
AKMZWIXTIRIFPM-YSOWSOCPSA-N

> <PUBCHEM_XLOGP3_AA>
0.1

> <PUBCHEM_EXACT_MASS>
1101.583

> <PUBCHEM_MOLECULAR_FORMULA>
C53H87N3O21

> <PUBCHEM_MOLECULAR_WEIGHT>
1102.279

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)(N5C=C(N=N5)COC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@](C4)(N5C=C(N=N5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@H]([C@@H]([C@@H]([C@@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)C)C

> <PUBCHEM_CACTVS_TPSA>
368

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
1101.583

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
77

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
27

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
44  1  5
63  10  6
69  10  5
64  11  6
68  15  6
70  16  5
71  17  6
73  18  6
74  19  5
55  2  5
75  20  6
22  23  8
22  49  8
23  24  8
24  51  8
25  37  5
26  78  6
27  79  5
28  80  6
29  81  6
31  41  5
36  46  6
56  4  6
49  51  8
59  5  6
61  5  5
58  60  5
57  6  5
65  67  6
72  77  5
62  9  5
66  9  5

$$$$
101929430
  -OEChem-03091715332D

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   23.4004   -2.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5064   11.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3088   -7.0682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -8.5443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -8.5289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832  -11.7575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -8.5798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993   -7.9551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -8.5703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460  -11.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443  -11.6393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -8.9536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -9.6403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848   -7.2264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780   -6.6941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8686  -10.3108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793   -5.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038   -5.6072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564   -6.4827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543   -5.0366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611   -5.5689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4739   -6.0696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0672   -5.5373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000  -10.8085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0061   -3.5995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2242   -3.9962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6209   -4.7781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9704   -5.6578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8459   -5.7052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8934   -4.8297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9963   -2.6316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7700   -5.2522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7779   -2.8537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6417   -2.5851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1108   -1.9820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3098   -5.7554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2812   -1.3138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1815   -3.0884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6141   -0.4421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1026    1.2895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2670    0.5095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9131   -3.5768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1332   -3.7412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2796   -4.9813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5071    1.6559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3427    2.4359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0595   -4.8170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7454    2.9843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6079   -3.2196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8280   -3.3840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9098    2.2043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1499    3.3508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9855    4.1307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9744   -4.6242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7543   -4.4598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3027   -2.8625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5228   -3.0268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3882    4.6791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5526    3.8992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7927    5.0456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6692   -4.2670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4492   -4.1026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6284    5.8255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9976   -2.5053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    6.3739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1954    5.5940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2176   -2.6696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4355    6.7404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2712    7.5203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3641   -3.9098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1440   -3.7454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6924   -2.1481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6739    8.0687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   22.9125   -2.3125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   24.8388   -3.3882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   27.2041   -2.4421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.2515   -1.5666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.3760   -1.5192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9679   11.5804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0924   11.6278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0450   10.7523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 29  1  1  1  0  0  0
  1111  1  0  0  0  0
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 68166  1  0  0  0  0
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 71168  1  0  0  0  0
 71169  1  0  0  0  0
 72170  1  0  0  0  0
 72171  1  0  0  0  0
 72172  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101929430

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1550

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
34

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PAAAAAAAAAAAAAAAAAAAAYAAAAAwYMGCAAAAAGCBQAAAGgAACAAAD1SgmAIyDoAABgCIAiDSCAACCAAgIAAIiAEGCIgMNjKEMRqCeCCkwBEIuAeI6PyPoAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 11-[4-[(6R)-1-hydroxy-6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(11-methoxy-11-oxo-undecoxy)phenyl]-2,2-dimethyl-heptyl]phenoxy]undecanoate

> <PUBCHEM_IUPAC_CAS_NAME>
11-[4-[(6R)-1-hydroxy-6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(11-methoxy-11-oxoundecoxy)phenyl]-2,2-dimethylheptyl]phenoxy]undecanoic acid methyl ester

> <PUBCHEM_IUPAC_NAME>
methyl 11-[4-[(6R)-1-hydroxy-6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(11-methoxy-11-oxoundecoxy)phenyl]-2,2-dimethylheptyl]phenoxy]undecanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 11-[4-[(6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxidanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(11-methoxy-11-oxidanylidene-undecoxy)phenyl]-2,2-dimethyl-1-oxidanyl-heptyl]phenoxy]undecanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
11-[4-[(6R)-1-hydroxy-6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(11-keto-11-methoxy-undecoxy)phenyl]-2,2-dimethyl-heptyl]phenoxy]undecanoic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C64H100O8/c1-48(56-38-39-57-55-37-32-51-47-52(65)40-43-62(51,4)58(55)41-44-63(56,57)5)25-24-42-61(2,3)64(68,49-28-33-53(34-29-49)71-45-22-18-14-10-8-12-16-20-26-59(66)69-6)50-30-35-54(36-31-50)72-46-23-19-15-11-9-13-17-21-27-60(67)70-7/h28-36,48,52,55-58,65,68H,8-27,37-47H2,1-7H3/t48-,52+,55+,56-,57+,58+,62+,63-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DMWLQQKXRGIBHM-PTZGKYEKSA-N

> <PUBCHEM_XLOGP3_AA>
17.7

> <PUBCHEM_EXACT_MASS>
996.742

> <PUBCHEM_MOLECULAR_FORMULA>
C64H100O8

> <PUBCHEM_MOLECULAR_WEIGHT>
997.496

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCCC(C)(C)C(C1=CC=C(C=C1)OCCCCCCCCCCC(=O)OC)(C2=CC=C(C=C2)OCCCCCCCCCCC(=O)OC)O)C3CCC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)(C)C(C1=CC=C(C=C1)OCCCCCCCCCCC(=O)OC)(C2=CC=C(C=C2)OCCCCCCCCCCC(=O)OC)O)[C@H]3CC[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C

> <PUBCHEM_CACTVS_TPSA>
112

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
996.742

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
72

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
29  1  5
10  73  6
11  74  5
12  75  6
13  76  6
15  25  5
20  30  6
37  39  8
37  41  8
38  40  8
38  42  8
39  43  8
40  44  8
41  45  8
42  46  8
43  47  8
44  48  8
45  47  8
46  48  8
9  21  5

$$$$
101250275
  -OEChem-03091715332D

140145  0     1  0  0  0  0  0999 V2000
    5.8431   -3.3540    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8364   -5.0899    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9751   -3.8507    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
101250275

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1910

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
20

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
24

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+OcAAAAAAAAAAAAAAAAAAAYAAAAAwYMGCAAAAAGCBQAAAHwAAAAAADxzhmBYyzoIABACoAjTzTACCCAAgIgAIiAEmbJgMJrKEsZuCOCDkwBEI6Ae4yPAPoEAAAAAAAADAgAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[4-[[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)phenyl]iminomethyl]phenoxy]hexanoate

> <PUBCHEM_IUPAC_CAS_NAME>
6-[4-[[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)phenyl]iminomethyl]phenoxy]hexanoic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[4-[[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)phenyl]iminomethyl]phenoxy]hexanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[4-[[4-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecakis(fluoranyl)octoxy]phenyl]iminomethyl]phenoxy]hexanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-[4-[[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)phenyl]iminomethyl]phenoxy]hexanoic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C54H66F15NO4/c1-33(2)10-9-11-34(3)42-23-24-43-41-22-15-36-30-40(25-27-46(36,4)44(41)26-28-47(42,43)5)74-45(71)12-7-6-8-29-72-38-18-13-35(14-19-38)31-70-37-16-20-39(21-17-37)73-32-48(55,56)49(57,58)50(59,60)51(61,62)52(63,64)53(65,66)54(67,68)69/h13-21,31,33-34,40-44H,6-12,22-30,32H2,1-5H3/t34-,40+,41+,42-,43+,44+,46+,47-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YHYVOFQDPZWMON-WWADYPEGSA-N

> <PUBCHEM_XLOGP3_AA>
18.2

> <PUBCHEM_EXACT_MASS>
1077.475

> <PUBCHEM_MOLECULAR_FORMULA>
C54H66F15NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
1078.101

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CCCCCOC5=CC=C(C=C5)C=NC6=CC=C(C=C6)OCC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)CCCCCOC5=CC=C(C=C5)C=NC6=CC=C(C=C6)OCC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C)C

> <PUBCHEM_CACTVS_TPSA>
57.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
1077.475

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
74

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
41  16  5
21  33  5
22  75  6
23  76  5
24  77  6
25  78  6
27  37  5
32  42  6
54  55  8
54  56  8
55  57  8
56  58  8
57  59  8
58  59  8
61  67  8
61  68  8
67  71  8
68  72  8
71  73  8
72  73  8

$$$$
86598143
  -OEChem-03091715332D

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M  END
> <PUBCHEM_COMPOUND_CID>
86598143

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
2470

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
33

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/vAIAAAAAAAAAAAAAAAAAAePECAAwYMGDAAAAAGCBUAAAHgAQiCAAD3zhmAYyDoPABxCIAiFSGAACCAAgIAAIiIEOCIkONjKEsRuPcCAm1hGYqAfY+P4PoAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5S)-5-[[amino-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]phosphanyl]oxymethyl]pyrrolidin-3-ol;(10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) N-[6-[4-hydroxy-2-[(4-methoxyphenyl)-[(4-methoxyphenyl)methoxy]-phenyl-methyl]pyrrolidin-1-yl]-6-oxo-hexyl]carbamate

> <PUBCHEM_IUPAC_CAS_NAME>
(5S)-5-[[amino-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]phosphino]oxymethyl]-3-pyrrolidinol;N-[6-[4-hydroxy-2-[(4-methoxyphenyl)-[(4-methoxyphenyl)methoxy]-phenylmethyl]-1-pyrrolidinyl]-6-oxohexyl]carbamic acid (10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) ester

> <PUBCHEM_IUPAC_NAME>
(5S)-5-[[amino-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]phosphanyl]oxymethyl]pyrrolidin-3-ol;(10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) N-[6-[4-hydroxy-2-[(4-methoxyphenyl)-[(4-methoxyphenyl)methoxy]-phenylmethyl]pyrrolidin-1-yl]-6-oxohexyl]carbamate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5S)-5-[[azanyl-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]phosphanyl]oxymethyl]pyrrolidin-3-ol;(10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) N-[6-[2-[(4-methoxyphenyl)-[(4-methoxyphenyl)methoxy]-phenyl-methyl]-4-oxidanyl-pyrrolidin-1-yl]-6-oxidanylidene-hexyl]carbamate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5S)-5-[[amino-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]phosphino]oxymethyl]pyrrolidin-3-ol;N-[6-[4-hydroxy-2-[(4-methoxyphenyl)-p-anisyloxy-phenyl-methyl]pyrrolidino]-6-keto-hexyl]carbamic acid (10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C60H84N2O7.C32H57N2O3P/c1-6-7-8-9-10-13-18-44-27-33-53-52-32-26-47-39-51(34-36-59(47,3)54(52)35-37-58(44,53)2)69-57(65)61-38-17-12-16-21-56(64)62-41-48(63)40-55(62)60(45-19-14-11-15-20-45,46-24-30-50(67-5)31-25-46)68-42-43-22-28-49(66-4)29-23-43;1-21(2)7-6-8-22(3)28-11-12-29-27-10-9-23-17-26(37-38(33)36-20-24-18-25(35)19-34-24)13-15-31(23,4)30(27)14-16-32(28,29)5/h11,14-15,19-20,22-26,28-31,44,48,51-55,63H,6-10,12-13,16-18,21,27,32-42H2,1-5H3,(H,61,65);9,21-22,24-30,34-35H,6-8,10-20,33H2,1-5H3/t;22-,24+,25?,26+,27+,28-,29+,30+,31+,32-,38?/m.1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XJGHZELPKAZNES-QJUNUSGPSA-N

> <PUBCHEM_EXACT_MASS>
1493.039

> <PUBCHEM_MOLECULAR_FORMULA>
C92H141N4O10P

> <PUBCHEM_MOLECULAR_WEIGHT>
1494.132

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCC1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)NCCCCCC(=O)N5CC(CC5C(C6=CC=CC=C6)(C7=CC=C(C=C7)OC)OCC8=CC=C(C=C8)OC)O)C)C.CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OP(N)OCC5CC(CN5)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCC1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)NCCCCCC(=O)N5CC(CC5C(C6=CC=CC=C6)(C7=CC=C(C=C7)OC)OCC8=CC=C(C=C8)OC)O)C)C.C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OP(N)OC[C@@H]5CC(CN5)O)C)C

> <PUBCHEM_CACTVS_TPSA>
183

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
1493.039

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
107

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
12

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  12  3
101  103  8
102  104  8
103  105  8
104  105  8
16  37  5
17  108  6
18  109  5
19  110  6
53  2  5
20  111  6
21  42  3
22  34  3
24  45  5
25  41  3
28  35  3
57  3  3
30  47  3
32  52  3
36  54  6
76  6  3
72  69  6
85  8  3
82  84  3
87  89  8
87  90  8
88  91  8
88  92  8
89  94  8
86  9  3
90  95  8
91  96  8
92  97  8
94  99  8
95  99  8
96  100  8
97  100  8
98  101  8
98  102  8

$$$$
636822
  -OEChem-03091715332D

 31 31  0     0  0  0  0  0  0999 V2000
    2.8660    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2  6  1  0  0  0  0
  2 13  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  4 10  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  2  0  0  0  0
 10 18  1  0  0  0  0
 11 14  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
636822

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
203

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADASAmAIyBoAABACAAiBCAAACCAAgIAAIiAAGiIgNJyKEMRqAMCIlwBUKqAfA4DwOIQABCAAIQABCAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,2,4-trimethoxy-5-[(E)-prop-1-enyl]benzene

> <PUBCHEM_IUPAC_CAS_NAME>
1,2,4-trimethoxy-5-[(E)-prop-1-enyl]benzene

> <PUBCHEM_IUPAC_NAME>
1,2,4-trimethoxy-5-[(E)-prop-1-enyl]benzene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,2,4-trimethoxy-5-[(E)-prop-1-enyl]benzene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,2,4-trimethoxy-5-[(E)-prop-1-enyl]benzene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5-8H,1-4H3/b6-5+

> <PUBCHEM_IUPAC_INCHIKEY>
RKFAZBXYICVSKP-AATRIKPKSA-N

> <PUBCHEM_XLOGP3>
3

> <PUBCHEM_EXACT_MASS>
208.11

> <PUBCHEM_MOLECULAR_FORMULA>
C12H16O3

> <PUBCHEM_MOLECULAR_WEIGHT>
208.257

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC=CC1=CC(=C(C=C1OC)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C=C/C1=CC(=C(C=C1OC)OC)OC

> <PUBCHEM_CACTVS_TPSA>
27.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
208.11

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
4  5  8
4  8  8
5  9  8
6  7  8
6  8  8
7  9  8

$$$$
382060
  -OEChem-03091715332D

121125  0     1  0  0  0  0  0999 V2000
    3.1242    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1473    6.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.1959    2.4766    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   10.0600    1.9733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3318    2.9800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6926    1.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    3.3407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3960    1.0067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8832    6.9933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6152    6.9866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    2.5100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4754    5.4833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4075    4.0066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4368   12.4395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4531    5.0256    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4531    4.0256    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.5871    3.5256    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.7211    4.0256    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.3993    5.3303    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5871    5.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8111    3.5188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.3993    3.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7211    5.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9829    4.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6031    2.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7100    6.2809    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.4531    6.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8030    2.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8842    4.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7051    1.9564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8188    4.5187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8676    1.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9363    3.5549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6885    6.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9280    2.4699    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0421    7.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9992    7.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9777    7.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2883    8.5943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2668    8.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6205    9.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4639    2.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5998    2.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7318    2.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8678    2.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9998    2.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8716    3.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1357    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7396    4.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960    1.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0075    4.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2678    2.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7434    5.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1280    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0114    5.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2639    1.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8793    5.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6114    5.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4037    3.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5187    3.4091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1264    3.2198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2580    4.3356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0118    5.4265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9856    6.0006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1885    6.0006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1483    3.1540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9367    3.4116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5090    5.6082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1105    4.9180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4438    4.1109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4438    4.9403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8212    1.9037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2123    2.5996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1033    6.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0731    6.0256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4531    6.6456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8331    6.0256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2924    4.5495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4943    4.5649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7075    1.3364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4387    4.5140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8235    5.1387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1988    4.5235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4703    1.4515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2686    1.4546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7318    4.1402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3247    3.4535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7091    5.8674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3023    6.3997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3928    2.7830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5036    7.4392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6281    7.4866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5807    6.6111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9786    8.0573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3853    7.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9982    7.0242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5915    7.5565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6816    8.4665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0819    9.7527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2064    9.8001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1590    8.9246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3947    8.1939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8735    8.9284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1390    9.4072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0005    1.0744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0635    2.0099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8606    2.0068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0002    3.4600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2031    3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7295    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2753    4.1779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1381    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4694    4.1887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5317    1.1846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3936    0.3867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3474    7.3053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1533    7.2945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9737   12.7495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8998   12.7495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4368   11.8195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 54  1  0  0  0  0
  2 55  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
 35  4  1  1  0  0  0
  5 42  1  0  0  0  0
  6105  1  0  0  0  0
  8 56  1  0  0  0  0
  8115  1  0  0  0  0
  9 57  1  0  0  0  0
  9116  1  0  0  0  0
 10 58  1  0  0  0  0
 10118  1  0  0  0  0
 11 59  1  0  0  0  0
 11117  1  0  0  0  0
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 13 59  2  0  0  0  0
 14119  1  0  0  0  0
 14120  1  0  0  0  0
 14121  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
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 15 27  1  1  0  0  0
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 17 18  1  0  0  0  0
 17 25  1  0  0  0  0
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 19 24  1  0  0  0  0
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 20 23  1  0  0  0  0
 20 64  1  0  0  0  0
 20 65  1  0  0  0  0
 21 28  1  0  0  0  0
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 27 76  1  0  0  0  0
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 40103  1  0  0  0  0
 40104  1  0  0  0  0
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 41101  1  0  0  0  0
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 51 55  2  0  0  0  0
 51113  1  0  0  0  0
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 52 59  1  0  0  0  0
 53 57  2  0  0  0  0
 53 58  1  0  0  0  0
 54 56  1  0  0  0  0
 55 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
382060

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1540

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+PAIGAAAAAAAAAAAAAAAAAYAAAAAwYMGCAAAAAGCBQAAAGgIQCCAADxagmCIyDoAAAxCIQiDSCIACAAAkJUAAiAEEC8gIJzaDFxKAcUAl4BEImYeIyPCPoAACIAAICADAAARAADAQAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ammonia;5-[1-(3-carboxy-5-chloro-4-hydroxy-phenyl)-4-[[(3S,10R,13R,17R)-17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-hydroxy-phosphoryl]oxy-but-1-enyl]-3-chloro-2-hydroxy-benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
ammonia;5-[1-(3-carboxy-5-chloro-4-hydroxyphenyl)-4-[[(3S,10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-hydroxyphosphoryl]oxybut-1-enyl]-3-chloro-2-hydroxybenzoic acid

> <PUBCHEM_IUPAC_NAME>
azane;5-[1-(3-carboxy-5-chloro-4-hydroxyphenyl)-4-[[(3S,10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-hydroxyphosphoryl]oxybut-1-enyl]-3-chloro-2-hydroxybenzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
azane;5-[1-(3-carboxy-5-chloranyl-4-oxidanyl-phenyl)-4-[[(3S,10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-oxidanyl-phosphoryl]oxy-but-1-enyl]-3-chloranyl-2-oxidanyl-benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
ammonia;5-[1-(3-carboxy-5-chloro-4-hydroxy-phenyl)-4-[[(3S,10R,13R,17R)-17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-hydroxy-phosphoryl]oxy-but-1-enyl]-3-chloro-2-hydroxy-benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C45H59Cl2O10P.H3N/c1-25(2)8-6-9-26(3)35-13-14-36-32-12-11-29-24-30(15-17-44(29,4)37(32)16-18-45(35,36)5)57-58(54,55)56-19-7-10-31(27-20-33(42(50)51)40(48)38(46)22-27)28-21-34(43(52)53)41(49)39(47)23-28;/h10-11,20-23,25-26,30,32,35-37,48-49H,6-9,12-19,24H2,1-5H3,(H,50,51)(H,52,53)(H,54,55);1H3/t26?,30-,32?,35+,36?,37?,44-,45+;/m0./s1

> <PUBCHEM_IUPAC_INCHIKEY>
COHJMYUYWSQVKX-YNEUHIADSA-N

> <PUBCHEM_EXACT_MASS>
877.349

> <PUBCHEM_MOLECULAR_FORMULA>
C45H62Cl2NO10P

> <PUBCHEM_MOLECULAR_WEIGHT>
878.862

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OP(=O)(O)OCCC=C(C5=CC(=C(C(=C5)Cl)O)C(=O)O)C6=CC(=C(C(=C6)Cl)O)C(=O)O)C)C.N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCCC(C)[C@H]1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CC[C@@H](C4)OP(=O)(O)OCCC=C(C5=CC(=C(C(=C5)Cl)O)C(=O)O)C6=CC(=C(C(=C6)Cl)O)C(=O)O)C)C.N

> <PUBCHEM_CACTVS_TPSA>
172

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
877.349

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
59

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
17

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  27  5
16  22  3
17  25  3
18  23  3
19  26  5
21  31  5
26  36  3
35  4  5
46  48  8
46  50  8
47  49  8
47  51  8
48  52  8
49  53  8
50  54  8
51  55  8
52  56  8
53  57  8
54  56  8
55  57  8

$$$$
