122130787
  -OEChem-03101714322D

 88 92  0     1  0  0  0  0  0999 V2000
    7.2000   -2.4410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3397   -0.9377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4210    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8602   -4.9243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -3.9243    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.5931    0.6113    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.5931   -0.3887    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7270   -0.8887    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8610   -0.3887    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5393    0.9160    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7270    1.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9510   -0.8956    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.5393   -0.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8610    0.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1229    0.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7431   -1.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8499    1.8666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5931    1.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9430   -1.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0242   -0.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8450   -2.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9587    0.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0076   -2.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0763   -0.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8284    2.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0679   -1.9444    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1821    2.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1391    3.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1176    3.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4283    4.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3359   -1.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4068    4.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7604    4.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4679   -2.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6038   -1.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359   -2.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -3.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6830   -1.2339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4664   -1.3080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5971    0.0363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3790    1.0479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1256    1.5862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3285    1.5862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2882   -1.2603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0767   -1.0027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6489    1.1939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2504    0.5036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5838   -0.3034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5838    0.5260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9611   -2.5106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3522   -1.8147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0425    2.4559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2131    1.6113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5931    2.2313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9731    1.6113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4324    0.1352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6342    0.1506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8474   -3.0780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5787    0.0996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9635    0.7244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3387    0.1092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6102   -2.9628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4085   -2.9598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8717   -0.2741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4646   -0.9608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8490    1.4531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4423    1.9854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0667   -2.5644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6436    3.0249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7680    3.0723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7206    2.1968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1185    3.6430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5253    3.1106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1382    2.6098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7314    3.1422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8216    4.0522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5346    3.7796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2219    5.3384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3464    5.3858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2990    4.5103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0135    4.5141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2789    4.9929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6062   -1.3110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9998   -3.7464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2002   -2.1156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5937   -4.5510    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  5  1  0  0  0  0
  4  5  2  0  0  0  0
  5 39  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  0  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  0  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
 31 34  1  0  0  0  0
 32 79  1  0  0  0  0
 32 83  1  0  0  0  0
 32 84  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 35  2  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  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 39  2  0  0  0  0
 37 87  1  0  0  0  0
 38 39  1  0  0  0  0
 38 88  1  0  0  0  0
M  CHG  2   3  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
122130787

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
930

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+OAAAAAAAAAAAAAAAAAAAAYAAAAAwYMEAAAAAAGCBAAAAHgAEAAAADxyhmAIyyIAQRACJAiTSSwCCAAAkAgAoiAEAbMoIJjKAtZmCMQBkwAEI6YeY2fGfiAAAAAAAAADQAAQAACAAAQAACAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
4-nitrobenzoic acid [(3S,8S,9S,14S,17R)-10,13-dimethyl-17-[(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,14S,17R)-10,13-dimethyl-17-[(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-nitrobenzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,14S,17R)-10,13-dimethyl-17-[(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-nitrobenzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-nitrobenzoic acid [(3S,8S,9S,14S,17R)-17-[(1R)-1,5-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/C34H49NO4/c1-22(2)7-6-8-23(3)29-15-16-30-28-14-11-25-21-27(17-19-33(25,4)31(28)18-20-34(29,30)5)39-32(36)24-9-12-26(13-10-24)35(37)38/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>
MCSXGHLTXBACQB-AIUHZYIESA-N

> <PUBCHEM_XLOGP3_AA>
10.6

> <PUBCHEM_EXACT_MASS>
535.366

> <PUBCHEM_MOLECULAR_FORMULA>
C34H49NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
535.769

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C5=CC=C(C=C5)[N+](=O)[O-])C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2C1(CC[C@H]3[C@H]2CC=C4C3(CC[C@@H](C4)OC(=O)C5=CC=C(C=C5)[N+](=O)[O-])C)C

> <PUBCHEM_CACTVS_TPSA>
72.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
535.366

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <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>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
26  1  5
10  43  6
12  22  3
17  27  6
34  35  8
34  36  8
35  37  8
36  38  8
37  39  8
38  39  8
6  18  3
7  40  6
8  41  5
9  42  6

$$$$
122130076
  -OEChem-03101714322D

 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
    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
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   17.2751    3.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2180    4.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3425    4.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   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
    3.3317   -4.1198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2683   -2.6697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4712   -2.6666    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
 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
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 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
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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
 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
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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 75  1  0  0  0  0
 29 76  1  0  0  0  0
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 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 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

$$$$
102602314
  -OEChem-03101714322D

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    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
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   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
   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
  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 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  ISO  1  22  13
M  END
> <PUBCHEM_COMPOUND_CID>
102602314

> <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)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-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/h17-19,22-25H,6-16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1/i17+1

> <PUBCHEM_IUPAC_INCHIKEY>
NYOXRYYXRWJDKP-HLMQNULZSA-N

> <PUBCHEM_XLOGP3>
8.4

> <PUBCHEM_EXACT_MASS>
385.343

> <PUBCHEM_MOLECULAR_FORMULA>
C27H44O

> <PUBCHEM_MOLECULAR_WEIGHT>
385.64

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)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=[13CH]C(=O)CC[C@]34C)C

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
385.343

> <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>
1

> <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

$$$$
101078399
  -OEChem-03101714322D

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    2.0000   -2.0779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.9744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -0.0256    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -0.5256    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -0.0256    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393    1.2791    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7510   -0.5325    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    1.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5431   -1.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6500    2.2296    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8242    0.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6489   -3.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    2.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9821    2.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9391    3.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7496   -3.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5516   -3.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9176    3.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5309   -4.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7778   -4.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2283    4.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1574   -5.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1574   -5.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2068    4.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5605    5.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -0.8708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -0.9449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972    0.3994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1790    1.4110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.9493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.9493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -0.8973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -0.6396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    1.5570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504    0.8667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.0597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.8891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.1475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.4516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3836   -2.5156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.9744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.5944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.9744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0433    2.1018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.4983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.5137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.4627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    1.0875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.4723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1227   -2.7670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6490    1.8162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2423    2.3485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718    0.0890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -0.5977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4436    3.3880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5207    2.5599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9186    4.0060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3253    3.4737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2634   -3.1475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0348   -3.1368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9382    2.9729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5315    3.5052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9270   -4.6483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3828   -4.6350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4209    5.1324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4285   -5.8411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8905   -5.8470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3347    4.1427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8135    4.8772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0790    5.3560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0219    5.7015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1464    5.7489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0990    4.8734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  2  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  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 36  1  6  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 37  1  1  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 38  1  6  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  6 39  1  6  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  1  0  0  0
  8 10  1  0  0  0  0
  8 40  1  0  0  0  0
  8 41  1  0  0  0  0
  9 11  1  0  0  0  0
  9 42  1  0  0  0  0
  9 43  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 13  1  0  0  0  0
 12 48  1  0  0  0  0
 12 49  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 13 50  1  1  0  0  0
 14 22  2  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 20  1  0  0  0  0
 16 23  1  6  0  0  0
 16 54  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
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
 19 26  1  0  0  0  0
 19 27  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 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
 23 66  1  0  0  0  0
 23 67  1  0  0  0  0
 23 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 29  2  0  0  0  0
 26 71  1  0  0  0  0
 27 30  2  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 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
 31 34  1  0  0  0  0
 31 35  1  0  0  0  0
 31 77  1  0  0  0  0
 32 33  2  0  0  0  0
 32 79  1  0  0  0  0
 33 78  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 83  1  0  0  0  0
 35 84  1  0  0  0  0
 35 85  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101078399

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
901

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8IAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAABAAAAGDAAAAAGgAAAAAADwSAgAACAAAAAACIAqBSAAAAAAAgAAAICAEAAEgIABIAAQAAAAAAgAAIgQMIiMCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C34H50O/c1-23(2)11-10-12-24(3)29-15-16-30-28-22-27(25-13-8-6-7-9-14-25)32-21-26(35)17-19-34(32,5)31(28)18-20-33(29,30)4/h6-9,13-14,21,23-25,27-31H,10-12,15-20,22H2,1-5H3/t24-,27-,28+,29-,30+,31+,33-,34-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FBNVWTAAKYITDQ-ODHIPXANSA-N

> <PUBCHEM_XLOGP3_AA>
10.5

> <PUBCHEM_EXACT_MASS>
474.386

> <PUBCHEM_MOLECULAR_FORMULA>
C34H50O

> <PUBCHEM_MOLECULAR_WEIGHT>
474.773

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC(C4=CC(=O)CCC34C)C5C=CC=CC=C5)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=CC(=O)CC[C@]34C)C5C=CC=CC=C5)C

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
474.386

> <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>
1001

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  50  5
16  23  6
2  15  5
3  36  6
4  37  5
5  38  6
6  39  6
7  18  5

$$$$
101076412
  -OEChem-03101714322D

 88 92  0     1  0  0  0  0  0999 V2000
    7.2000   -2.4410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3397   -0.9377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4210    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8602   -4.9243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -3.9243    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.5931    0.6113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5931   -0.3887    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7270   -0.8887    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8610   -0.3887    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5393    0.9160    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7270    1.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9510   -0.8956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5393   -0.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8610    0.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1229    0.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7431   -1.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8499    1.8666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5931    1.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9430   -1.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8450   -2.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0242   -0.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9587    0.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0763   -0.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8284    2.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0076   -2.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1821    2.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0679   -1.9444    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1391    3.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1176    3.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4283    4.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3359   -1.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4068    4.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7604    4.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4679   -2.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6038   -1.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359   -2.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -3.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6830   -1.2339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4664   -1.3080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5971    0.0363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3790    1.0479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1256    1.5862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3285    1.5862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2882   -1.2603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0767   -1.0027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6489    1.1939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2504    0.5036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5838   -0.3034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5838    0.5260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9611   -2.5106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3522   -1.8147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0425    2.4559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2131    1.6113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5931    2.2313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9731    1.6113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4477   -2.9339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2460   -2.9309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4324    0.1352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6342    0.1506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5787    0.0996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9635    0.7244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3387    0.1092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8717   -0.2741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4646   -0.9608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8490    1.4531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4423    1.9854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0099   -3.1069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6436    3.0249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7680    3.0723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7206    2.1968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0667   -2.5644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1185    3.6430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5253    3.1106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1382    2.6098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7314    3.1422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8216    4.0522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5346    3.7796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2219    5.3384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3464    5.3858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2990    4.5103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0135    4.5141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2789    4.9929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6062   -1.3110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9998   -3.7464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2002   -2.1156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5937   -4.5510    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  2  0  0  0  0
  3  5  1  0  0  0  0
  4  5  2  0  0  0  0
  5 39  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 21  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 20  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 26  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 20  1  0  0  0  0
 19 25  2  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 62  1  0  0  0  0
 22 63  1  0  0  0  0
 22 64  1  0  0  0  0
 23 27  1  0  0  0  0
 23 65  1  0  0  0  0
 23 66  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 27  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 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
 31 34  1  0  0  0  0
 32 79  1  0  0  0  0
 32 83  1  0  0  0  0
 32 84  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 35  2  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  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 39  2  0  0  0  0
 37 87  1  0  0  0  0
 38 39  1  0  0  0  0
 38 88  1  0  0  0  0
M  CHG  2   3  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
101076412

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
930

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+OAAAAAAAAAAAAAAAAAAAAYAAAAAwYMEAAAAAAGDBAAAAHgAEAAAADxyhmAIyyIAQRACJAiTSSwCCAAAkAgAoiAEAbMoIJjKAtZmCMQBkwAEI6YeY2fGfiAAAAAAAAACQAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,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-3-yl] 4-nitrobenzoate

> <PUBCHEM_IUPAC_CAS_NAME>
4-nitrobenzoic acid [(3S,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-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,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-3-yl] 4-nitrobenzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,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-3-yl] 4-nitrobenzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-nitrobenzoic acid [(3S,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-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C34H49NO4/c1-22(2)7-6-8-23(3)29-15-16-30-28-14-11-25-21-27(17-19-33(25,4)31(28)18-20-34(29,30)5)39-32(36)24-9-12-26(13-10-24)35(37)38/h9-10,12-13,21-23,27-31H,6-8,11,14-20H2,1-5H3/t23-,27+,28+,29-,30+,31+,33+,34-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NUGCNYFTNJMNON-AESKLMAPSA-N

> <PUBCHEM_XLOGP3_AA>
10.7

> <PUBCHEM_EXACT_MASS>
535.366

> <PUBCHEM_MOLECULAR_FORMULA>
C34H49NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
535.769

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4=CC(CCC34C)OC(=O)C5=CC=C(C=C5)[N+](=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]2CCC4=C[C@H](CC[C@]34C)OC(=O)C5=CC=C(C=C5)[N+](=O)[O-])C

> <PUBCHEM_CACTVS_TPSA>
72.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
535.366

> <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>
27  1  5
10  43  6
12  22  5
17  26  6
34  35  8
34  36  8
35  37  8
36  38  8
37  39  8
38  39  8
6  18  5
7  40  6
8  41  5
9  42  6

$$$$
101075480
  -OEChem-03101714322D

 94 98  0     1  0  0  0  0  0999 V2000
    7.2000   -2.4410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3397   -0.9377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -3.9243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5931    0.6113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5931   -0.3887    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7270   -0.8887    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8610   -0.3887    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5393    0.9160    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7270    1.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9510   -0.8956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5393   -0.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8610    0.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1229    0.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7431   -1.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8499    1.8666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5931    1.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9430   -1.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8450   -2.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0242   -0.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9587    0.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0763   -0.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8284    2.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0076   -2.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1821    2.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0679   -1.9444    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1391    3.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1176    3.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4283    4.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3359   -1.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4068    4.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7604    4.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4679   -2.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6038   -1.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359   -2.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -3.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602   -4.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6830   -1.2339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4664   -1.3080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5971    0.0363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3790    1.0479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1256    1.5862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3285    1.5862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2882   -1.2603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0767   -1.0027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6489    1.1939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2460   -2.9309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4324    0.1352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6342    0.1506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5787    0.0996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9635    0.7244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3387    0.1092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8490    1.4531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4423    1.9854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0099   -3.1069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6436    3.0249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1382    2.6098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7314    3.1422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8216    4.0522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5346    3.7796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2219    5.3384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3464    5.3858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2990    4.5103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0135    4.5141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2789    4.9929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6062   -1.3110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9998   -3.7464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2002   -2.1156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5937   -4.5510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2402   -4.9219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -5.5443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4802   -4.9267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -2.8853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -3.1089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -3.9567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 25  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
  3 39  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
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  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
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 10 17  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  1  0  0  0
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 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 25  1  0  0  0  0
 21 65  1  0  0  0  0
 21 66  1  0  0  0  0
 22 26  1  0  0  0  0
 22 67  1  0  0  0  0
 22 68  1  0  0  0  0
 23 25  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 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
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 30 84  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  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
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 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
 38 92  1  0  0  0  0
 38 93  1  0  0  0  0
 38 94  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
M  END
> <PUBCHEM_COMPOUND_CID>
101075480

> <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+MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMEAAAAAAGDBAAAAHgAAAAAADxyhmAYyyIMABACIAiTSSACCAAAlAgAIiAEIbMgIJjLAtZmGMQhkwAFI6YeY2fOfiAAAAAAAAACQAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,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-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]-2,3,6,7,8,9,11,12,14,15,16,17-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]-2,3,6,7,8,9,11,12,14,15,16,17-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]-2,3,6,7,8,9,11,12,14,15,16,17-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-2,3,6,7,8,9,11,12,14,15,16,17-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/h11-12,14-15,23-25,29-33H,8-10,13,16-22H2,1-7H3/t25-,29+,30+,31-,32+,33+,35+,36-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WARPKZJKGBEBEG-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(CCC3C2CCC4=CC(CCC34C)OC(=O)C5=CC=C(C=C5)N(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]2CCC4=C[C@H](CC[C@]34C)OC(=O)C5=CC=C(C=C5)N(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>
25  1  5
10  20  5
15  24  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

$$$$
101075465
  -OEChem-03101714322D

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    4.6077   -1.4344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -4.4277    0.0000 N   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
    9.1130   -2.9546    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
    8.2267   -0.3922    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
    7.2755   -2.9835    0.0000 C   0  0  0  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
    6.3359   -2.4410    0.0000 C   0  0  1  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
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   15.6747    3.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3347   -3.0610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   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
   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
   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
    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
    1.4619   -4.2323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 25  1  1  1  0  0  0
  1 29  1  0  0  0  0
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 20 59  1  0  0  0  0
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 35 36  1  0  0  0  0
 35 84  1  0  0  0  0
 36 85  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101075465

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
819

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+MAAAAAAAAAAAAAAAAAAAAYAAAAA8YIEAAAAAAGDBgAAAHgAAAAAADxThmgY+iJIIFACoAjD3TACCgCA1AiAI2CE4bNgIJvrAtZmGMYhmwAHI6ceY0fIPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,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-3-yl] pyridine-3-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
3-pyridinecarboxylic acid [(3S,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-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,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-3-yl] pyridine-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,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-3-yl] pyridine-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
nicotinic acid [(3S,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-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C33H49NO2/c1-22(2)8-6-9-23(3)28-13-14-29-27-12-11-25-20-26(36-31(35)24-10-7-19-34-21-24)15-17-32(25,4)30(27)16-18-33(28,29)5/h7,10,19-23,26-30H,6,8-9,11-18H2,1-5H3/t23-,26+,27+,28-,29+,30+,32+,33-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GODIKSDWVMARLX-ZWWVIQJBSA-N

> <PUBCHEM_XLOGP3_AA>
9.8

> <PUBCHEM_EXACT_MASS>
491.376

> <PUBCHEM_MOLECULAR_FORMULA>
C33H49NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
491.76

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4=CC(CCC34C)OC(=O)C5=CN=CC=C5)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[C@H](CC[C@]34C)OC(=O)C5=CN=CC=C5)C

> <PUBCHEM_CACTVS_TPSA>
39.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
491.376

> <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
10  20  5
15  24  6
3  34  8
3  36  8
32  33  8
32  34  8
33  35  8
35  36  8
4  16  5
5  37  6
6  38  5
7  39  6
8  40  6

$$$$
101073207
  -OEChem-03101714322D

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 22  3  1  6  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
101073207

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
830

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MABgAAAAAAAAAAAAAAAAAaIAAAAwYIAAAAAAAGDAAAAAGgQAAAAADxSkwAKCCAAABAiIAiDSCAAAAQAgABAACAAAAAgAAAIgAQACAAAEwAAoAAOAwPAPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-spiro[1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dithiolane]-2-yl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(2R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2-spiro[1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dithiolane]yl] ester

> <PUBCHEM_IUPAC_NAME>
[(2R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]spiro[1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dithiolane]-2-yl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]spiro[1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dithiolane]-2-yl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(2R,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-spiro[1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dithiolane]-2-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C31H50O2S2/c1-20(2)8-7-9-21(3)25-12-13-26-24-11-10-23-18-31(34-16-17-35-31)28(33-22(4)32)19-30(23,6)27(24)14-15-29(25,26)5/h18,20-21,24-28H,7-17,19H2,1-6H3/t21-,24+,25-,26+,27+,28-,29-,30+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WYJNRZKGDVOISS-PWWXBUIFSA-N

> <PUBCHEM_XLOGP3_AA>
9.9

> <PUBCHEM_EXACT_MASS>
518.325

> <PUBCHEM_MOLECULAR_FORMULA>
C31H50O2S2

> <PUBCHEM_MOLECULAR_WEIGHT>
518.859

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4=CC5(C(CC34C)OC(=O)C)SCCS5)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=CC5([C@@H](C[C@]34C)OC(=O)C)SCCS5)C

> <PUBCHEM_CACTVS_TPSA>
76.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
518.325

> <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>
10  21  5
16  26  6
22  3  6
5  18  5
6  36  6
7  37  5
8  38  6
9  39  6

$$$$
101073204
  -OEChem-03101714322D

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 29 30  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  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>
101073204

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
725

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IABgAAAAAAAAAAAAAAAAAaIAAAAwYIAAAAAAAGDAAAAAGgQACAAADxSkwAKCAAAAAgiAAiBCAAAAAQAgABAACAAAAAgAEAIgAQAAQAAEwAAoAAOAwPAPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-spiro[1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dithiolane]-2-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2-spiro[1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dithiolane]ol

> <PUBCHEM_IUPAC_NAME>
(2R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]spiro[1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dithiolane]-2-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]spiro[1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dithiolane]-2-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-spiro[1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dithiolane]-2-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H48OS2/c1-19(2)7-6-8-20(3)23-11-12-24-22-10-9-21-17-29(31-15-16-32-29)26(30)18-28(21,5)25(22)13-14-27(23,24)4/h17,19-20,22-26,30H,6-16,18H2,1-5H3/t20-,22+,23-,24+,25+,26-,27-,28+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JOQYUBUWLLORCT-HFONHLFMSA-N

> <PUBCHEM_XLOGP3_AA>
9.3

> <PUBCHEM_EXACT_MASS>
476.315

> <PUBCHEM_MOLECULAR_FORMULA>
C29H48OS2

> <PUBCHEM_MOLECULAR_WEIGHT>
476.822

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4=CC5(C(CC34C)O)SCCS5)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=CC5([C@@H](C[C@]34C)O)SCCS5)C

> <PUBCHEM_CACTVS_TPSA>
70.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
476.315

> <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>
15  25  6
21  3  6
4  16  5
5  33  6
6  34  5
7  35  6
8  36  6
9  20  5

$$$$
91886110
  -OEChem-03101714322D

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 35 36  1  0  0  0  0
 36 39  1  0  0  0  0
 36 94  1  0  0  0  0
 36 95  1  0  0  0  0
 37 96  1  0  0  0  0
 37100  1  0  0  0  0
 37101  1  0  0  0  0
 38 97  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
 39102  1  0  0  0  0
 39103  1  0  0  0  0
 40 41  1  0  0  0  0
 40104  1  0  0  0  0
 40105  1  0  0  0  0
 41 42  1  0  0  0  0
 41106  1  0  0  0  0
 41107  1  0  0  0  0
 42 43  1  0  0  0  0
 42108  1  0  0  0  0
 42109  1  0  0  0  0
 43 44  1  0  0  0  0
 43110  1  0  0  0  0
 43111  1  0  0  0  0
 44 45  1  0  0  0  0
 44112  1  0  0  0  0
 44113  1  0  0  0  0
 45 46  1  0  0  0  0
 45114  1  0  0  0  0
 45115  1  0  0  0  0
 46 47  1  0  0  0  0
 46116  1  0  0  0  0
 46117  1  0  0  0  0
 47 48  1  0  0  0  0
 47118  1  0  0  0  0
 47119  1  0  0  0  0
 48120  1  0  0  0  0
 48121  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 50 52  1  0  0  0  0
 51 53  1  0  0  0  0
 51123  1  0  0  0  0
 52 54  1  0  0  0  0
 53 54  2  0  0  0  0
 53124  1  0  0  0  0
M  CHG  2   4  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
91886110

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1250

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
20

> <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] 12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanoate

> <PUBCHEM_IUPAC_CAS_NAME>
12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]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-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]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-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
12-[(7-nitrobenzofurazan-4-yl)amino]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/C45H70N4O5/c1-31(2)16-15-17-32(3)36-21-22-37-35-20-19-33-30-34(25-27-44(33,4)38(35)26-28-45(36,37)5)53-41(50)18-13-11-9-7-6-8-10-12-14-29-46-39-23-24-40(49(51)52)43-42(39)47-54-48-43/h19,23-24,31-32,34-38,46H,6-18,20-22,25-30H2,1-5H3/t32-,34+,35+,36-,37+,38+,44+,45-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
TXCIESALPKGCNM-QNKNOTAZSA-N

> <PUBCHEM_XLOGP3_AA>
14.1

> <PUBCHEM_EXACT_MASS>
746.535

> <PUBCHEM_MOLECULAR_FORMULA>
C45H70N4O5

> <PUBCHEM_MOLECULAR_WEIGHT>
747.078

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CCCCCCCCCCCNC5=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)CCCCCCCCCCCNC5=CC=C(C6=NON=C56)[N+](=O)[O-])C)C

> <PUBCHEM_CACTVS_TPSA>
123

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
746.535

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
54

> <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>
10

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
30  1  5
10  22  5
11  55  6
12  56  5
13  57  6
14  58  6
16  26  5
21  31  6
3  7  8
3  8  8
49  50  8
49  51  8
50  52  8
51  53  8
52  54  8
53  54  8
7  50  8
8  52  8

$$$$
91825744
  -OEChem-03101714322D

 73 76  0     1  0  0  0  0  0999 V2000
    2.5357   -3.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0532    3.9118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -0.8136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -1.8136    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -2.3136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -1.8136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750   -0.5089    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -2.3205    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -2.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -0.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -1.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -3.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    0.4416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    0.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -3.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -1.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -1.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -3.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -2.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    0.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -3.3693    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5179    1.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    1.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    2.7551    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0962    3.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7425    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -2.6589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -2.7330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -1.3886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7148   -0.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    0.1613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    0.1613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -2.6853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -2.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847   -0.2310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -0.9213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -1.7284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.8989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -3.9356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -3.2397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783    1.0309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    0.1863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.8064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    0.1863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -1.2898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -1.2744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -4.5029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -1.3253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993   -0.7005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -1.3158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -4.3878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -4.3847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -1.6991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -2.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848    0.0282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    0.5605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -3.9893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    1.6474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    0.7718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    2.2180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    1.6857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4739    1.1849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0672    1.7172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9567    3.3444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5577    3.9134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6821    3.9608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6347    3.0853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1566    2.4998    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 29  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 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  1  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
M  END
> <PUBCHEM_COMPOUND_CID>
91825744

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
638

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCIAihSgAAAAAAgAAAACAEAAAgAEBIAAQAAQAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,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-heptanal

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,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-methylheptanal

> <PUBCHEM_IUPAC_NAME>
(2R,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-methylheptanal

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,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-heptanal

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,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-enanthaldehyde

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H44O2/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/h8,17-19,21-25,29H,5-7,9-16H2,1-4H3/t18-,19-,21+,22+,23-,24+,25+,26+,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JUGXQEJPWDYOJV-YSQMORBQSA-N

> <PUBCHEM_XLOGP3_AA>
7

> <PUBCHEM_EXACT_MASS>
400.334

> <PUBCHEM_MOLECULAR_FORMULA>
C27H44O2

> <PUBCHEM_MOLECULAR_WEIGHT>
400.647

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

> <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)C=O

> <PUBCHEM_CACTVS_TPSA>
37.3

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  5
14  24  6
27  28  5
3  15  5
4  30  6
5  31  5
6  32  6
7  33  6
9  19  5

$$$$
91751742
  -OEChem-03101714322D

101104  0     1  0  0  0  0  0999 V2000
   10.0226   -3.4273    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9449    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   10.0110   -2.4273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -2.4482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892    0.6041    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9892   -0.3959    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.1232   -0.8959    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2572   -0.3959    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9354    0.9089    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1232    1.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3472   -0.9027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9354   -0.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2572    0.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5190    0.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1392   -1.9374    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2461    1.8594    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9892    1.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3391   -1.9443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4203   -0.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2412   -2.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3549    0.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037   -2.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4724   -0.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2246    2.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.9516    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5783    2.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5353    3.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5138    3.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0225   -3.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0226   -3.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0341   -4.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8244    4.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2287   -2.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2354   -1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9059   -4.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8029    4.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1566    4.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0548   -1.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6625   -1.2017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9933    0.0291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7751    1.0407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5217    1.5791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7247    1.5791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6844   -1.2675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4728   -1.0098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0451    1.1867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6466    0.4965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9799   -0.3106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9799    0.5189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6720   -1.6202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6394    1.7315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6092    1.6041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892    2.2241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3692    1.6041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8285    0.1280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0304    0.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2436   -3.0851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9748    0.0925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3596    0.7172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7349    0.1020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0064   -2.9700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8047   -2.9669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2679   -0.2813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608   -0.9680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2452    1.4459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8384    1.9782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9289   -1.6384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0397    3.0177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    3.0651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1168    2.1896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5147    3.6358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9214    3.1035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5343    2.6027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1276    3.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0297   -4.0357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6425   -3.4085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0155   -2.8189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4027   -3.4460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0298   -4.0588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0153   -2.7958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5008   -4.7434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0170    4.7622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6930   -2.4969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7711   -1.3928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5474   -0.5450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9166   -3.3447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7644   -3.1210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6996   -0.7687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703   -0.8215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9130   -5.5371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4392   -4.6010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9308    3.7724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4096    4.5069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6751    4.9858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6181    5.3312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7425    5.3786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6951    4.5031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.6261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9976   -2.5582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  2  4  1  0  0  0  0
  2 33  1  0  0  0  0
  2 34  1  0  0  0  0
  2 35  1  0  0  0  0
  3 15  1  0  0  0  0
 25  4  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 40  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 41  1  0  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
 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 32  1  0  0  0  0
 28 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 82  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 36  2  0  0  0  0
 31 83  1  0  0  0  0
 32 37  1  0  0  0  0
 32 38  1  0  0  0  0
 32 84  1  0  0  0  0
 33 85  1  0  0  0  0
 33 88  1  0  0  0  0
 33 89  1  0  0  0  0
 34 86  1  0  0  0  0
 34 87  1  0  0  0  0
 34 90  1  0  0  0  0
 35 39  2  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
 37 94  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
 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
M  END
> <PUBCHEM_COMPOUND_CID>
91751742

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
922

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAwAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGhAAAEAADxSgoAJCAAAAAAGAAiBCAAAAAAAgAAAICAAAAAgABAIAAQAAEAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
ethenyl-[[(3S,7R,9S,10R,13R,17R)-3-[ethenyl(dimethyl)silyl]oxy-10,13-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]oxy]-dimethylsilane

> <PUBCHEM_IUPAC_NAME>
ethenyl-[[(3S,7R,9S,10R,13R,17R)-3-[ethenyl(dimethyl)silyl]oxy-10,13-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]oxy]-dimethylsilane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethenyl-[[(3S,7R,9S,10R,13R,17R)-3-[ethenyl(dimethyl)silyl]oxy-10,13-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]oxy]-dimethyl-silane

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C35H62O2Si2/c1-12-38(8,9)36-28-19-21-34(6)27(23-28)24-32(37-39(10,11)13-2)33-30-18-17-29(26(5)16-14-15-25(3)4)35(30,7)22-20-31(33)34/h12-13,24-26,28-33H,1-2,14-23H2,3-11H3/t26-,28+,29-,30?,31+,32+,33?,34+,35-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RMOZJRHDQSUJEX-BNNKJLAJSA-N

> <PUBCHEM_EXACT_MASS>
570.429

> <PUBCHEM_MOLECULAR_FORMULA>
C35H62O2Si2

> <PUBCHEM_MOLECULAR_WEIGHT>
571.049

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CCC2[C@@]1(CC[C@H]3C2[C@H](C=C4[C@@]3(CC[C@@H](C4)O[Si](C)(C)C=C)C)O[Si](C)(C)C=C)C

> <PUBCHEM_CACTVS_TPSA>
18.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
570.429

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <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>
11  21  5
16  26  6
25  4  5
5  17  5
6  12  3
7  15  3
8  42  6
9  43  6

$$$$
91751741
  -OEChem-03101714322D

101104  0     1  0  0  0  0  0999 V2000
   10.0226   -3.4273    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9449    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   10.0110   -2.4273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -2.4482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892    0.6041    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9892   -0.3959    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.1232   -0.8959    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2572   -0.3959    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9354    0.9089    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1232    1.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3472   -0.9027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9354   -0.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2572    0.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  2  4  1  0  0  0  0
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 25  4  1  1  0  0  0
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 27 28  1  0  0  0  0
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 28 32  1  0  0  0  0
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 37 95  1  0  0  0  0
 37 96  1  0  0  0  0
 38 97  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
M  END
> <PUBCHEM_COMPOUND_CID>
91751741

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
922

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAwAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGhAAAEAADxSgoAJCAAAAAAGAAiBCAAAAAAAgAAAICAAAAAgABAIAAQAAEAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
ethenyl-[[(3S,7S,9S,10R,13R,17R)-3-[ethenyl(dimethyl)silyl]oxy-10,13-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]oxy]-dimethylsilane

> <PUBCHEM_IUPAC_NAME>
ethenyl-[[(3S,7S,9S,10R,13R,17R)-3-[ethenyl(dimethyl)silyl]oxy-10,13-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]oxy]-dimethylsilane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethenyl-[[(3S,7S,9S,10R,13R,17R)-3-[ethenyl(dimethyl)silyl]oxy-10,13-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]oxy]-dimethyl-silane

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C35H62O2Si2/c1-12-38(8,9)36-28-19-21-34(6)27(23-28)24-32(37-39(10,11)13-2)33-30-18-17-29(26(5)16-14-15-25(3)4)35(30,7)22-20-31(33)34/h12-13,24-26,28-33H,1-2,14-23H2,3-11H3/t26-,28+,29-,30?,31+,32-,33?,34+,35-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RMOZJRHDQSUJEX-KAIPDKIJSA-N

> <PUBCHEM_EXACT_MASS>
570.429

> <PUBCHEM_MOLECULAR_FORMULA>
C35H62O2Si2

> <PUBCHEM_MOLECULAR_WEIGHT>
571.049

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CCC2[C@@]1(CC[C@H]3C2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O[Si](C)(C)C=C)C)O[Si](C)(C)C=C)C

> <PUBCHEM_CACTVS_TPSA>
18.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
570.429

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <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>
11  21  5
16  26  6
25  4  5
5  17  5
6  12  3
7  15  3
8  42  6
9  43  6

$$$$
91751481
  -OEChem-03101714322D

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    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  1  0  0  0  0  0  0  0  0  0
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    8.2591   -0.1074    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
    6.4831   -2.1143    0.0000 C   0  0  2  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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   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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    6.4908   -1.1143    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
    4.6084   -2.0781    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  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
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M  END
> <PUBCHEM_COMPOUND_CID>
91751481

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
678

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6IAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAHgAEAAAADwiBAAICAAAQAACgAyBiAAAAAAAgAAAACAAwAAgAAAIAAQAAAAAAgAAIAAMAgMAPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(9S,10R,13R,17R)-N-methoxy-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-imine

> <PUBCHEM_IUPAC_NAME>
(9S,10R,13R,17R)-N-methoxy-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-imine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(9S,10R,13R,17R)-N-methoxy-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-imine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(9S,10R,13R,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-ylidene]-methoxy-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H47NO/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/h10,19-20,23-26H,7-9,11-18H2,1-6H3/t20-,23?,24-,25?,26+,27+,28-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QQQSRCSMTITNCO-PFGUSJHDSA-N

> <PUBCHEM_XLOGP3_AA>
8.8

> <PUBCHEM_EXACT_MASS>
413.366

> <PUBCHEM_MOLECULAR_FORMULA>
C28H47NO

> <PUBCHEM_MOLECULAR_WEIGHT>
413.69

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CCC2[C@@]1(CC[C@H]3C2CC=C4[C@@]3(CCC(=NOC)C4)C)C

> <PUBCHEM_CACTVS_TPSA>
21.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
413.366

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
10  19  5
14  23  6
2  24  1
3  15  5
4  9  3
5  13  3
6  33  6
7  34  6

$$$$
91750788
  -OEChem-03101714322D

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M  END
> <PUBCHEM_COMPOUND_CID>
91750788

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1000

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAwAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGhAAAEAADxSggAJCAAAAAAGAAiBCAAAAAAAgIAAACAAAAAgIBAIAAQAAEAAEwAAIgAOAwPAPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[6-[(7R,10R,13R,17R)-10,13-dimethyl-3,7-bis(trimethylsilyloxy)-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-heptoxy]-trimethyl-silane

> <PUBCHEM_IUPAC_CAS_NAME>
[6-[(7R,10R,13R,17R)-10,13-dimethyl-3,7-bis(trimethylsilyloxy)-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptoxy]-trimethylsilane

> <PUBCHEM_IUPAC_NAME>
[6-[(7R,10R,13R,17R)-10,13-dimethyl-3,7-bis(trimethylsilyloxy)-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptoxy]-trimethylsilane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[6-[(7R,10R,13R,17R)-10,13-dimethyl-3,7-bis(trimethylsilyloxy)-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-heptoxy]-trimethyl-silane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[6-[(7R,10R,13R,17R)-10,13-dimethyl-3,7-bis(trimethylsilyloxy)-6,7,8,9,11,12,14,15,16,17-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/h19,23,26-27,30-34H,14-18,20-22,24-25H2,1-13H3/t26?,27?,30-,31?,32?,33-,34?,35+,36-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LVBALRWAXSVALG-MEUCNCQSSA-N

> <PUBCHEM_EXACT_MASS>
632.448

> <PUBCHEM_MOLECULAR_FORMULA>
C36H68O3Si3

> <PUBCHEM_MOLECULAR_WEIGHT>
633.192

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCCC(C)C1CCC2C1(CCC3C2C(CC4=CC(=CCC34C)O[Si](C)(C)C)O[Si](C)(C)C)C)CO[Si](C)(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CCCC(C)[C@H]1CCC2[C@@]1(CCC3C2[C@@H](CC4=CC(=CC[C@]34C)O[Si](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>
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>
10  15  3
11  18  5
14  23  5
18  25  3
34  36  3
7  19  5
8  13  3
9  17  3

$$$$
91750784
  -OEChem-03101714322D

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M  END
> <PUBCHEM_COMPOUND_CID>
91750784

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1140

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OAwAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGhAAAEAADxSggAJCAAAAAAGAAiBCAAAAAAAgIAAACAAAAAgIBAIAAQAAEAAEwAAIgAOA4PQPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(7R,10R,12S,13R,17R)-17-(1,5-dimethyl-6-trimethylsilyloxy-hexyl)-10,13-dimethyl-3,7-bis(trimethylsilyloxy)-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl]oxy-trimethyl-silane

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(7R,10R,12S,13R,17R)-17-(1,5-dimethyl-6-trimethylsilyloxy-hexyl)-10,13-dimethyl-3,7-bis(trimethylsilyloxy)-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl]oxy-trimethyl-silane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C39H76O4Si4/c1-28(27-40-44(5,6)7)18-17-19-29(2)32-20-21-33-37-34(26-36(39(32,33)4)43-47(14,15)16)38(3)23-22-31(41-45(8,9)10)24-30(38)25-35(37)42-46(11,12)13/h22,24,28-29,32-37H,17-21,23,25-27H2,1-16H3/t28?,29?,32-,33?,34?,35-,36+,37?,38+,39-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ANQNBYFORCYFDW-PWNUHBACSA-N

> <PUBCHEM_EXACT_MASS>
720.482

> <PUBCHEM_MOLECULAR_FORMULA>
C39H76O4Si4

> <PUBCHEM_MOLECULAR_WEIGHT>
721.373

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCCC(C)C1CCC2C1(C(CC3C2C(CC4=CC(=CCC34C)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)C)CO[Si](C)(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CCCC(C)[C@H]1CCC2[C@@]1([C@H](CC3C2[C@@H](CC4=CC(=CC[C@]34C)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)C)CO[Si](C)(C)C

> <PUBCHEM_CACTVS_TPSA>
36.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
720.482

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
47

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
10  15  3
11  19  3
12  16  3
13  21  5
17  25  5
21  27  3
39  41  3
14  5  6
9  20  5

$$$$
91750771
  -OEChem-03101714322D

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    1.8250   -2.7419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7501    5.0862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8272    4.2581    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
  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 33  1  0  0  0  0
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  2 35  1  0  0  0  0
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 25  4  1  1  0  0  0
  5  6  1  0  0  0  0
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 18 24  1  0  0  0  0
 18 53  1  0  0  0  0
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 20 57  1  0  0  0  0
 21 27  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 25  1  0  0  0  0
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 37 93  1  0  0  0  0
 37 94  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91750771

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
891

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAwAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGhAAAEAADxSggAJCAAAAAAGAAiBCAAAAAAAgIAAACAAAAAgIBAIAAQAAEAAEwAAIgAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C33H60O2Si2/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/h22-24,26-29H,12-21H2,1-11H3/t24?,26-,27+,28?,29?,32-,33+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GRQGMVRZMUHBDW-QRQAVRKJSA-N

> <PUBCHEM_EXACT_MASS>
544.413

> <PUBCHEM_MOLECULAR_FORMULA>
C33H60O2Si2

> <PUBCHEM_MOLECULAR_WEIGHT>
545.011

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCCC(C)[C@H]1CCC2[C@@]1(CCC3C2=C(C=C4[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>
544.413

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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  20  5
15  26  3
25  4  5
5  16  5
6  11  3
7  15  5
8  14  3

$$$$
91750738
  -OEChem-03101714322D

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M  END
> <PUBCHEM_COMPOUND_CID>
91750738

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1100

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+MAwAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAHhAEAEAADwiBoABCCAAQAAGoAyDyCAAAAAAgAAAACAEwABgAABIAAQAAAAAEgAAIAAOIyOCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
trimethylsilyl 6-[(3E,7R,10R,13R,17R)-10,13-dimethyl-7-(trimethylsilylmethyl)-3-trimethylsilyloxyimino-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-heptanoate

> <PUBCHEM_IUPAC_CAS_NAME>
6-[(3E,7R,10R,13R,17R)-10,13-dimethyl-7-(trimethylsilylmethyl)-3-trimethylsilyloxyimino-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid trimethylsilyl ester

> <PUBCHEM_IUPAC_NAME>
trimethylsilyl 6-[(3E,7R,10R,13R,17R)-10,13-dimethyl-7-(trimethylsilylmethyl)-3-trimethylsilyloxyimino-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
trimethylsilyl 6-[(3E,7R,10R,13R,17R)-10,13-dimethyl-7-(trimethylsilylmethyl)-3-trimethylsilyloxyimino-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-heptanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-[(3E,7R,10R,13R,17R)-10,13-dimethyl-7-(trimethylsilylmethyl)-3-trimethylsilyloximino-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-enanthic acid trimethylsilyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C37H69NO3Si3/c1-26(15-14-16-27(2)35(39)40-43(8,9)10)31-17-18-32-34-28(25-42(5,6)7)23-29-24-30(38-41-44(11,12)13)19-21-36(29,3)33(34)20-22-37(31,32)4/h24,26-28,31-34H,14-23,25H2,1-13H3/b38-30+/t26?,27?,28-,31+,32?,33?,34?,36-,37+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
AXOIKOKMFAEGSZ-GAQHSALQSA-N

> <PUBCHEM_EXACT_MASS>
659.459

> <PUBCHEM_MOLECULAR_FORMULA>
C37H69NO3Si3

> <PUBCHEM_MOLECULAR_WEIGHT>
660.218

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCCC(C)C(=O)O[Si](C)(C)C)C1CCC2C1(CCC3C2C(CC4=CC(=NO[Si](C)(C)C)CCC34C)C[Si](C)(C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CCCC(C)C(=O)O[Si](C)(C)C)[C@H]1CCC2[C@@]1(CCC3C2[C@@H](CC4=C/C(=N/O[Si](C)(C)C)/CC[C@]34C)C[Si](C)(C)C)C

> <PUBCHEM_CACTVS_TPSA>
47.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
659.459

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
44

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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>
10  15  3
11  17  3
12  22  5
14  25  5
22  29  3
36  37  3
8  21  5
9  16  3

$$$$
91750725
  -OEChem-03101714322D

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   16.0787    5.3052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  2  5  1  0  0  0  0
  2 39  1  0  0  0  0
  2 40  1  0  0  0  0
  2 41  1  0  0  0  0
  3 18  1  0  0  0  0
  4  7  1  0  0  0  0
  4 38  1  0  0  0  0
  5 37  1  0  0  0  0
  6 37  2  0  0  0  0
  7 29  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 14  1  0  0  0  0
  9 42  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 10 43  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 44  1  0  0  0  0
 12 17  1  0  0  0  0
 12 19  1  1  0  0  0
 12 45  1  0  0  0  0
 13 16  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 14 17  1  0  0  0  0
 14 48  1  0  0  0  0
 14 49  1  0  0  0  0
 15 21  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  1  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 22  1  0  0  0  0
 18 54  1  0  0  0  0
 19 25  1  0  0  0  0
 19 27  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 22  1  0  0  0  0
 21 28  2  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
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 25 30  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
 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
 30 31  1  0  0  0  0
 30 74  1  0  0  0  0
 30 75  1  0  0  0  0
 31 35  1  0  0  0  0
 31 76  1  0  0  0  0
 31 77  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 78  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 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
 38 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
 39101  1  0  0  0  0
 39102  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 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>
91750725

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1010

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+OAwAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAHhAEAEAADxyhgAJCCAAQAAGoAyDyCAAAAAAgAAAACAEwABgAABIAAQAAAAAEwAAIAAOIyPCPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
trimethylsilyl 6-[(3E,7R,10R,13R,17R)-3-methoxyimino-10,13-dimethyl-7-trimethylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-heptanoate

> <PUBCHEM_IUPAC_CAS_NAME>
6-[(3E,7R,10R,13R,17R)-3-methoxyimino-10,13-dimethyl-7-trimethylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid trimethylsilyl ester

> <PUBCHEM_IUPAC_NAME>
trimethylsilyl 6-[(3E,7R,10R,13R,17R)-3-methoxyimino-10,13-dimethyl-7-trimethylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
trimethylsilyl 6-[(3E,7R,10R,13R,17R)-3-methoxyimino-10,13-dimethyl-7-trimethylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-heptanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-[(3E,7R,10R,13R,17R)-10,13-dimethyl-3-methyloximino-7-trimethylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-enanthic acid trimethylsilyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C34H61NO4Si2/c1-23(13-12-14-24(2)32(36)39-41(9,10)11)27-15-16-28-31-29(18-20-34(27,28)4)33(3)19-17-26(35-37-5)21-25(33)22-30(31)38-40(6,7)8/h21,23-24,27-31H,12-20,22H2,1-11H3/b35-26+/t23?,24?,27-,28?,29?,30-,31?,33+,34-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OMMQAVPHEXZULL-BYIZKMGYSA-N

> <PUBCHEM_EXACT_MASS>
603.414

> <PUBCHEM_MOLECULAR_FORMULA>
C34H61NO4Si2

> <PUBCHEM_MOLECULAR_WEIGHT>
604.035

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCCC(C)C(=O)O[Si](C)(C)C)C1CCC2C1(CCC3C2C(CC4=CC(=NOC)CCC34C)O[Si](C)(C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CCCC(C)C(=O)O[Si](C)(C)C)[C@H]1CCC2[C@@]1(CCC3C2[C@@H](CC4=C/C(=N/OC)/CC[C@]34C)O[Si](C)(C)C)C

> <PUBCHEM_CACTVS_TPSA>
57.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
603.414

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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>
10  18  3
11  16  3
12  19  5
15  24  5
19  27  3
35  36  3
8  20  5
9  14  3

$$$$
91749970
  -OEChem-03101714322D

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    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
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    8.2591   -0.1074    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  3  0  0  0  0  0  0  0  0  0
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   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
    4.6084   -2.0781    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
    4.6000   -3.1631    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
    9.1907   -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
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   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
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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
    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
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    7.1108   -1.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   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
    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
    5.5420   -4.3256    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
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   11.8310    3.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    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 24  2  3  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
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  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 32  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 33  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  1  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 12  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 16  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  1  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 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  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
 15 48  1  0  0  0  0
 16 17  1  0  0  0  0
 16 23  2  0  0  0  0
 17 49  1  0  0  0  0
 17 50  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
 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  1  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 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 68  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
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
 30 77  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91749970

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
678

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6IAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAHgAEAAAADwiBAAICAAAQAACgAyBiAAAAAAAgAAAACAAwABgAAAIAAQAAAAAAgAAIAAMAgMAPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(10R,13R,17R)-17-(1,5-dimethylhexyl)-N-methoxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(10R,13R,17R)-17-(1,5-dimethylhexyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]-methoxy-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H47NO/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/h18-20,23-26H,7-17H2,1-6H3/t20?,23?,24-,25?,26?,27+,28-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ANJYUACJDKITGZ-OWTKJZDJSA-N

> <PUBCHEM_XLOGP3_AA>
9.1

> <PUBCHEM_EXACT_MASS>
413.366

> <PUBCHEM_MOLECULAR_FORMULA>
C28H47NO

> <PUBCHEM_MOLECULAR_WEIGHT>
413.69

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4=CC(=NOC)CCC34C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCCC(C)[C@H]1CCC2[C@@]1(CCC3C2CCC4=CC(=NOC)CC[C@]34C)C

> <PUBCHEM_CACTVS_TPSA>
21.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
413.366

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  19  5
14  21  3
2  24  1
3  15  5
4  9  3
5  13  3
6  11  3
7  14  5

$$$$
91749498
  -OEChem-03101714322D

 98101  0     1  0  0  0  0  0999 V2000
    5.6610    2.3592    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    7.4264   -3.6722    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    6.5271    1.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4149   -2.6723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.3591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -0.6409    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5271   -1.1408    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6610   -0.6409    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.3393    0.6639    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    0.8591    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393   -0.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -1.1477    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9229   -0.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -2.1824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931    1.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    1.6144    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7430   -2.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587   -0.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    1.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9821    2.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -1.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9391    2.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    2.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1610    3.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1610    1.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9176    2.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4380   -4.6722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4264   -3.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4265   -3.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2283    3.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2068    4.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5605    4.6722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4587   -1.2574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0664   -1.4467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1980   -0.3309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1790    0.7958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9901    1.1692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.5125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.2548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    0.9418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504    0.2515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.5556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.2739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5491   -2.8023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.3592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.9792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.3592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0433    1.4865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -3.1861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -3.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324   -0.1170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343   -0.1016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787   -0.1525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.4723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388   -0.1429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6490    1.2010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2423    1.7333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4436    2.7728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5681    2.8202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5207    1.9446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -0.5263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -1.2129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.3590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9186    3.3908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3253    2.8585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6241    1.8031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6980    2.9152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4710    3.7621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6241    3.5352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1050    3.3961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2581    3.1692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4850    2.3222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8510    0.9562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6980    1.1831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9382    2.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5315    2.8900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8180   -4.6794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4452   -5.2921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0580   -4.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4335   -4.2806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0463   -3.6535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4192   -3.0407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4193   -3.0638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8065   -3.6910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4337   -4.3038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4209    4.5172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0219    5.0862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1464    5.1336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3347    3.5274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8135    4.2620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0790    4.7408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0990    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 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  2  4  1  0  0  0  0
  2 33  1  0  0  0  0
  2 34  1  0  0  0  0
  2 35  1  0  0  0  0
 11  3  1  6  0  0  0
  4 16  1  0  0  0  0
  5 27  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 17  1  1  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 39  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 40  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 41  1  0  0  0  0
 10 15  1  0  0  0  0
 10 18  1  0  0  0  0
 10 42  1  6  0  0  0
 11 13  1  0  0  0  0
 11 43  1  0  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 46  1  0  0  0  0
 13 47  1  0  0  0  0
 14 19  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  1  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 20  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 23  1  0  0  0  0
 18 24  1  6  0  0  0
 18 54  1  0  0  0  0
 19 20  1  0  0  0  0
 19 26  2  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 25  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
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 23 28  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 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
 28 32  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  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 73  1  0  0  0  0
 30 74  1  0  0  0  0
 30 75  1  0  0  0  0
 31 72  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 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 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
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 92  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
 38 93  1  0  0  0  0
 38 94  1  0  0  0  0
 38 98  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91749498

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
899

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAwAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGhAAAEAADxSggAJCAAAAAAGIAqBSAAAAAAAgAAAACAEAAEgAABIAAQAAAAAEwAAIAQOI6PSPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(7R,10R,12S,13R,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-7,12-bis(trimethylsilyloxy)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(7R,10R,12S,13R,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-7,12-bis(trimethylsilyloxy)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C33H60O3Si2/c1-22(2)13-12-14-23(3)26-15-16-27-31-28(21-30(33(26,27)5)36-38(9,10)11)32(4)18-17-25(34)19-24(32)20-29(31)35-37(6,7)8/h19,22-23,26-31H,12-18,20-21H2,1-11H3/t23-,26-,27?,28?,29-,30+,31?,32+,33-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UKDIIDZTZTYWAS-MHRMCLNXSA-N

> <PUBCHEM_EXACT_MASS>
560.408

> <PUBCHEM_MOLECULAR_FORMULA>
C33H60O3Si2

> <PUBCHEM_MOLECULAR_WEIGHT>
561.01

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(C(CC3C2C(CC4=CC(=O)CCC34C)O[Si](C)(C)C)O[Si](C)(C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CCC2[C@@]1([C@H](CC3C2[C@@H](CC4=CC(=O)CC[C@]34C)O[Si](C)(C)C)O[Si](C)(C)C)C

> <PUBCHEM_CACTVS_TPSA>
35.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
560.408

> <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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  42  6
14  22  5
18  24  6
11  3  6
6  17  5
7  12  3
8  16  3
9  13  3

$$$$
91749497
  -OEChem-03101714322D

 99102  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
    9.1213    0.3591    0.0000 C   0  0  1  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
    8.2552   -1.1408    0.0000 C   0  0  3  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
   10.0675    0.6639    0.0000 C   0  0  2  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
    8.2552    0.8591    0.0000 C   0  0  0  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
    7.3892    0.3591    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
    8.2713   -2.1824    0.0000 C   0  0  1  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
   10.3781    1.6144    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4712   -2.1893    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
    5.5524   -0.5836    0.0000 C   0  0  0  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
   11.3567    1.8206    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
    4.5961   -2.1965    0.0000 C   0  0  1  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
   12.6458    2.9774    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
   12.9565    3.9279    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
   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
    9.1869   -1.2574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7945   -1.4467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9262   -0.3309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    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
    9.8164   -1.5125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   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 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  2  4  1  0  0  0  0
  2 33  1  0  0  0  0
  2 34  1  0  0  0  0
  2 35  1  0  0  0  0
  3 15  1  0  0  0  0
 25  4  1  1  0  0  0
  5  6  1  0  0  0  0
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 37 99  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91749497

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
823

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAwAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGhAAAEAADxSggAJCAAAAAAGAAiBCAAAAAAAgAAAACAAAAAgABAIAAQAAEAAEwAAIAAOAwPAPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C33H62O2Si2/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/h21,23-24,26-31H,12-20,22H2,1-11H3/t24-,26+,27-,28?,29?,30-,31?,32+,33-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CRMYOEDDPSPXCY-ZBKKBVSFSA-N

> <PUBCHEM_EXACT_MASS>
546.429

> <PUBCHEM_MOLECULAR_FORMULA>
C33H62O2Si2

> <PUBCHEM_MOLECULAR_WEIGHT>
547.027

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2C(CC4=CC(CCC34C)O[Si](C)(C)C)O[Si](C)(C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CCC2[C@@]1(CCC3C2[C@@H](CC4=C[C@H](CC[C@]34C)O[Si](C)(C)C)O[Si](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>
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>
10  21  5
17  26  6
25  4  5
5  16  5
6  12  3
7  15  3
8  13  3
9  41  6

$$$$
91749256
  -OEChem-03101714322D

125128  0     1  0  0  0  0  0999 V2000
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    2.8641   -2.8853    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   14.2457    4.3891    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   15.0637    1.6326    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    9.1430   -3.3678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7282   -3.3887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2671    4.1829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1132    1.9432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1213   -0.3363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1213   -1.3363    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2552   -1.8363    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3892   -1.3363    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.0675   -0.0316    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2552    0.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4792   -1.8432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.6511   -0.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2713   -2.8778    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3781    0.9189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1213    0.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4712   -2.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5524   -1.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3733   -3.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4869   -0.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5358   -3.4345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6045   -1.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3567    1.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -2.8920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7103    1.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6673    2.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6458    2.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1662   -5.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1545   -4.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1547   -4.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9565    3.2324    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0000   -2.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3608   -3.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3674   -2.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9070    2.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0060    3.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2242    4.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0394    5.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4519    3.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0143    1.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7531    0.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3744    2.5831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1869   -1.9528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7945   -2.1422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9262   -1.0263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6538    0.6386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8567    0.6386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8164   -2.2080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1772    0.2463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7786   -0.4440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1120   -1.2510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1120   -0.4216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2773   -3.4978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5708    1.5082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7413    0.6637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1213    1.2837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5013    0.6637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9606   -0.8124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1625   -0.7970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3756   -4.0256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1069   -0.8480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4917   -0.2232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8669   -0.8384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1385   -3.9105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9367   -3.9074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3999   -1.2217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9928   -1.9084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3772    0.5055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9705    1.0378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5949   -3.5120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1718    2.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2962    2.1247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2488    1.2492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6468    2.6953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0535    2.1630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6664    1.6622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2596    2.1945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1475   -3.7593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5462   -5.3748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7861   -5.3605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6795   -1.4855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4643   -2.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -2.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5267    2.9423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9944    3.5356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1986    4.1324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8134    2.9538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3520    3.9887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8308    4.7232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0963    5.2020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6461    5.4955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9116    5.9743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   16.2069    1.9112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1638    0.8747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5605    0.0927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5670    3.1724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7851    2.7757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 29  6  1  1  0  0  0
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 21 64  1  0  0  0  0
 22 24  2  0  0  0  0
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 23 27  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
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 32 36  1  0  0  0  0
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 32 84  1  0  0  0  0
 33 86  1  0  0  0  0
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 35 93  1  0  0  0  0
 36 40  1  0  0  0  0
 36 41  1  0  0  0  0
 37 94  1  0  0  0  0
 37101  1  0  0  0  0
 37102  1  0  0  0  0
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 39 98  1  0  0  0  0
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 39100  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
 42108  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
 44114  1  0  0  0  0
 44115  1  0  0  0  0
 44116  1  0  0  0  0
 45118  1  0  0  0  0
 45119  1  0  0  0  0
 45120  1  0  0  0  0
 46121  1  0  0  0  0
 46122  1  0  0  0  0
 46123  1  0  0  0  0
 47117  1  0  0  0  0
 47124  1  0  0  0  0
 47125  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91749256

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1100

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OAwAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGhAAAEAAD1SggAJCAAAAAAGAAiBCAAAAAAAgAAAACAAAAAgBBAIAAQAAEAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C39H78O4Si4/c1-29(18-17-23-37(2,43-47(14,15)16)28-40-44(5,6)7)32-19-20-33-36-34(22-25-39(32,33)4)38(3)24-21-31(41-45(8,9)10)26-30(38)27-35(36)42-46(11,12)13/h27,29,31-36H,17-26,28H2,1-16H3/t29-,31+,32-,33?,34?,35-,36?,37?,38+,39-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LAWCYASJPRCMJQ-OWCPGBKVSA-N

> <PUBCHEM_EXACT_MASS>
722.498

> <PUBCHEM_MOLECULAR_FORMULA>
C39H78O4Si4

> <PUBCHEM_MOLECULAR_WEIGHT>
723.389

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCCC(C)(CO[Si](C)(C)C)O[Si](C)(C)C)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O[Si](C)(C)C)C)O[Si](C)(C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)(CO[Si](C)(C)C)O[Si](C)(C)C)[C@H]1CCC2[C@@]1(CCC3C2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O[Si](C)(C)C)C)O[Si](C)(C)C)C

> <PUBCHEM_CACTVS_TPSA>
36.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
722.498

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
47

> <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>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  16  3
11  19  3
12  17  3
13  51  6
15  25  5
20  30  6
36  41  3
29  6  5
9  21  5

$$$$
91749255
  -OEChem-03101714322D

125128  0     1  0  0  0  0  0999 V2000
    7.3892    1.5606    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    9.1546   -4.4708    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -2.9884    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   15.2242    4.4922    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    8.2552    1.0606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1430   -3.4709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
91749255

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1080

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OAwAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGhAAAEAADxSggAJCAAAAAAGAAiBCAAAAAAAgAAAACAAAAAgABAIAAQAAEAAEwAAIAAOA4PQPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C39H78O4Si4/c1-28(27-40-44(5,6)7)18-17-19-29(2)32-20-21-33-37-34(26-36(39(32,33)4)43-47(14,15)16)38(3)23-22-31(41-45(8,9)10)24-30(38)25-35(37)42-46(11,12)13/h25,28-29,31-37H,17-24,26-27H2,1-16H3/t28?,29-,31+,32-,33?,34?,35-,36+,37?,38+,39-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FWKCMXYTQLETIT-VFARDFPQSA-N

> <PUBCHEM_EXACT_MASS>
722.498

> <PUBCHEM_MOLECULAR_FORMULA>
C39H78O4Si4

> <PUBCHEM_MOLECULAR_WEIGHT>
723.389

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCCC(C)C1CCC2C1(C(CC3C2C(C=C4C3(CCC(C4)O[Si](C)(C)C)C)O[Si](C)(C)C)O[Si](C)(C)C)C)CO[Si](C)(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)CO[Si](C)(C)C)[C@H]1CCC2[C@@]1([C@H](CC3C2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O[Si](C)(C)C)C)O[Si](C)(C)C)O[Si](C)(C)C)C

> <PUBCHEM_CACTVS_TPSA>
36.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
722.498

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
47

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <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  17  3
11  19  3
12  16  3
13  51  6
15  25  5
21  30  6
39  44  3
14  5  6
29  7  5
9  20  5

$$$$
91749254
  -OEChem-03101714322D

125128  0     1  0  0  0  0  0999 V2000
    7.3892    1.6637    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    9.1546   -4.3677    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -2.8853    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   14.2457    4.3891    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    8.2552    1.1637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1430   -3.3678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7282   -3.3887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2671    4.1829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1213   -0.3363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1213   -1.3363    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2552   -1.8363    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3892   -1.3363    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.0675   -0.0316    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2552    0.1637    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4792   -1.8432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3892   -0.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0675   -1.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6511   -0.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2713   -2.8778    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1213    0.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3781    0.9189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4712   -2.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5524   -1.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3733   -3.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4869   -0.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5358   -3.4345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6045   -1.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3567    1.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -2.8920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7103    1.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6673    2.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5232    2.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8892    2.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8892    0.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6458    2.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1662   -5.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1545   -4.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1547   -4.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9565    3.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3608   -3.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3674   -2.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9070    2.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0060    3.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2242    4.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0394    5.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4519    3.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1869   -1.9528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7945   -2.1422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9262   -1.0263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9072    0.1003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7183    0.4737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1772    0.2463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7786   -0.4440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8164   -2.2080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6049   -1.9503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1120   -1.2510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1120   -0.4216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2773   -3.4978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7413    0.6637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1213    1.2837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5013    0.6637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5708    1.5082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9606   -0.8124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1625   -0.7970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3756   -4.0256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1069   -0.8480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4917   -0.2232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8669   -0.8384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1385   -3.9105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9367   -3.9074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3999   -1.2217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9928   -1.9084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3772    0.5055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9705    1.0378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5949   -3.5120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1718    2.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2962    2.1247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2488    1.2492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6468    2.6953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0535    2.1630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8332    2.7006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9863    2.4737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2132    1.6267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4262    2.2197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1992    3.0666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3523    2.8397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3523    1.1076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5792    0.2607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4262    0.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6664    1.6622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2596    2.1945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5462   -5.3748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1617   -4.9761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7745   -4.3490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1474   -3.7362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1475   -3.7593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5347   -4.3864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1618   -4.9992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1733   -5.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7861   -5.3605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -1.8462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -2.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9032   -2.3333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6795   -1.4855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8317   -1.7092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8250   -3.4374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0487   -4.2852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8965   -4.0615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7144    2.3324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4963    2.7291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0996    3.5111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1986    4.1324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4166    3.7357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8134    2.9538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6461    5.4955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9116    5.9743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4328    5.2398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3520    3.9887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8308    4.7232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0963    5.2020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8452    3.2828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5797    2.8040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0585    3.5385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  2  6  1  0  0  0  0
  2 36  1  0  0  0  0
  2 37  1  0  0  0  0
  2 38  1  0  0  0  0
  3  7  1  0  0  0  0
  3 40  1  0  0  0  0
  3 41  1  0  0  0  0
  3 42  1  0  0  0  0
  4  8  1  0  0  0  0
  4 45  1  0  0  0  0
  4 46  1  0  0  0  0
  4 47  1  0  0  0  0
 14  5  1  6  0  0  0
  6 19  1  0  0  0  0
 29  7  1  1  0  0  0
  8 39  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 17  1  0  0  0  0
 10 48  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 11 49  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 50  1  0  0  0  0
 13 18  1  0  0  0  0
 13 21  1  0  0  0  0
 13 51  1  6  0  0  0
 14 16  1  0  0  0  0
 14 52  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 53  1  0  0  0  0
 16 54  1  0  0  0  0
 17 18  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 24  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 28  1  0  0  0  0
 21 30  1  6  0  0  0
 21 63  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 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 29  1  0  0  0  0
 26 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 31  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
 30 77  1  0  0  0  0
 30 78  1  0  0  0  0
 30 79  1  0  0  0  0
 31 35  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 85  1  0  0  0  0
 33 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 39  1  0  0  0  0
 35 91  1  0  0  0  0
 35 92  1  0  0  0  0
 36 93  1  0  0  0  0
 36100  1  0  0  0  0
 36101  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 97  1  0  0  0  0
 38 98  1  0  0  0  0
 38 99  1  0  0  0  0
 39 43  1  0  0  0  0
 39 44  1  0  0  0  0
 40102  1  0  0  0  0
 40103  1  0  0  0  0
 40104  1  0  0  0  0
 41108  1  0  0  0  0
 41109  1  0  0  0  0
 41110  1  0  0  0  0
 42105  1  0  0  0  0
 42106  1  0  0  0  0
 42107  1  0  0  0  0
 43111  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
 44116  1  0  0  0  0
 45120  1  0  0  0  0
 45121  1  0  0  0  0
 45122  1  0  0  0  0
 46117  1  0  0  0  0
 46118  1  0  0  0  0
 46119  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>
91749254

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1110

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OAwAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGhAAAEAAD1SggAJCAAAAAAGAAiBCAAAAAAAgAAAACAAAAAgABAIAAQAAEAAEwAAIAAOA4PQPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C39H78O4Si4/c1-28(19-18-23-37(2,3)43-47(15,16)17)31-20-21-32-36-33(27-35(39(31,32)5)42-46(12,13)14)38(4)24-22-30(40-44(6,7)8)25-29(38)26-34(36)41-45(9,10)11/h26,28,30-36H,18-25,27H2,1-17H3/t28-,30+,31-,32?,33?,34-,35+,36?,38+,39-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PKNLLDOYGGFAIH-IUNDPEQASA-N

> <PUBCHEM_EXACT_MASS>
722.498

> <PUBCHEM_MOLECULAR_FORMULA>
C39H78O4Si4

> <PUBCHEM_MOLECULAR_WEIGHT>
723.389

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCCC(C)(C)O[Si](C)(C)C)C1CCC2C1(C(CC3C2C(C=C4C3(CCC(C4)O[Si](C)(C)C)C)O[Si](C)(C)C)O[Si](C)(C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)(C)O[Si](C)(C)C)[C@H]1CCC2[C@@]1([C@H](CC3C2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O[Si](C)(C)C)C)O[Si](C)(C)C)O[Si](C)(C)C)C

> <PUBCHEM_CACTVS_TPSA>
36.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
722.498

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
47

> <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>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  17  3
11  19  3
12  16  3
13  51  6
15  25  5
21  30  6
14  5  6
29  7  5
9  20  5

$$$$
91749253
  -OEChem-03101714322D

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M  END
> <PUBCHEM_COMPOUND_CID>
91749253

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1240

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OAwAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGhAAAEAAD1SggAJCAAAAAAGAAiBCAAAAAAAgAAAACAAAAAgBBAIAAQAAEAAEwAAIAAOA4PQPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C42H86O5Si5/c1-31(21-20-25-40(2,47-52(17,18)19)30-43-48(5,6)7)34-22-23-35-39-36(29-38(42(34,35)4)46-51(14,15)16)41(3)26-24-33(44-49(8,9)10)27-32(41)28-37(39)45-50(11,12)13/h28,31,33-39H,20-27,29-30H2,1-19H3/t31-,33+,34-,35?,36?,37-,38+,39?,40?,41+,42-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OUHBGNOOOYIUFA-AEQRXIPCSA-N

> <PUBCHEM_EXACT_MASS>
810.532

> <PUBCHEM_MOLECULAR_FORMULA>
C42H86O5Si5

> <PUBCHEM_MOLECULAR_WEIGHT>
811.57

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCCC(C)(CO[Si](C)(C)C)O[Si](C)(C)C)C1CCC2C1(C(CC3C2C(C=C4C3(CCC(C4)O[Si](C)(C)C)C)O[Si](C)(C)C)O[Si](C)(C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)(CO[Si](C)(C)C)O[Si](C)(C)C)[C@H]1CCC2[C@@]1([C@H](CC3C2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O[Si](C)(C)C)C)O[Si](C)(C)C)O[Si](C)(C)C)C

> <PUBCHEM_CACTVS_TPSA>
46.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
810.532

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
52

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <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>
11  22  5
12  19  3
13  21  3
14  18  3
15  56  6
17  27  5
23  32  6
41  46  3
16  6  6
31  8  5

$$$$
91749252
  -OEChem-03101714322D

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M  END
> <PUBCHEM_COMPOUND_CID>
91749252

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1100

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OAwAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGhAAAEAADxSggAJCAAAAAAGAAiBCAAAAAAAgAAAACAAAAAgABAIAAQAAEAAEwAAIAAOA4PQPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,7S,10R,12S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-trimethylsilyloxy-heptan-2-yl]-3,7-bis(trimethylsilyloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl]oxy-trimethyl-silane

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C39H78O4Si4/c1-27(2)34(41-45(9,10)11)21-18-28(3)31-19-20-32-37-33(26-36(39(31,32)5)43-47(15,16)17)38(4)23-22-30(40-44(6,7)8)24-29(38)25-35(37)42-46(12,13)14/h25,27-28,30-37H,18-24,26H2,1-17H3/t28-,30+,31-,32?,33?,34?,35-,36+,37?,38+,39-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ROAACXQBSVOHGT-GSLXAXMWSA-N

> <PUBCHEM_EXACT_MASS>
722.498

> <PUBCHEM_MOLECULAR_FORMULA>
C39H78O4Si4

> <PUBCHEM_MOLECULAR_WEIGHT>
723.389

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(CCC(C)C1CCC2C1(C(CC3C2C(C=C4C3(CCC(C4)O[Si](C)(C)C)C)O[Si](C)(C)C)O[Si](C)(C)C)C)O[Si](C)(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCC(C(C)C)O[Si](C)(C)C)[C@H]1CCC2[C@@]1([C@H](CC3C2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O[Si](C)(C)C)C)O[Si](C)(C)C)O[Si](C)(C)C)C

> <PUBCHEM_CACTVS_TPSA>
36.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
722.498

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
47

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <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  17  3
11  19  3
12  16  3
13  51  6
15  25  5
21  30  6
35  31  3
14  5  6
29  7  5
9  20  5

$$$$
91749251
  -OEChem-03101714322D

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M  END
> <PUBCHEM_COMPOUND_CID>
91749251

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1250

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OAwAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGhAAAEAAD1SggAJCAAAAAAGAAiBCAAAAAAAgAAAACAAAAAgBBAIAAQAAEAAEwAAIAAOA4PQPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,7S,10R,12S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5,6-bis(trimethylsilyloxy)heptan-2-yl]-3,7-bis(trimethylsilyloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl]oxy-trimethyl-silane

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C42H86O5Si5/c1-30(21-24-37(45-50(12,13)14)40(2,3)47-52(18,19)20)33-22-23-34-39-35(29-38(42(33,34)5)46-51(15,16)17)41(4)26-25-32(43-48(6,7)8)27-31(41)28-36(39)44-49(9,10)11/h28,30,32-39H,21-27,29H2,1-20H3/t30-,32+,33-,34?,35?,36-,37?,38+,39?,41+,42-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WIWBKHSEMSTCKV-LVBATUAPSA-N

> <PUBCHEM_EXACT_MASS>
810.532

> <PUBCHEM_MOLECULAR_FORMULA>
C42H86O5Si5

> <PUBCHEM_MOLECULAR_WEIGHT>
811.57

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCC(C(C)(C)O[Si](C)(C)C)O[Si](C)(C)C)C1CCC2C1(C(CC3C2C(C=C4C3(CCC(C4)O[Si](C)(C)C)C)O[Si](C)(C)C)O[Si](C)(C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCC(C(C)(C)O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1CCC2[C@@]1([C@H](CC3C2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O[Si](C)(C)C)C)O[Si](C)(C)C)O[Si](C)(C)C)C

> <PUBCHEM_CACTVS_TPSA>
46.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
810.532

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
52

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <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>
11  22  5
12  19  3
13  21  3
14  18  3
15  56  6
17  27  5
23  32  6
37  33  3
16  6  6
31  8  5

$$$$
91749241
  -OEChem-03101714322D

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  1  3  1  0  0  0  0
  1 30  1  0  0  0  0
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 25  3  1  1  0  0  0
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 37 96  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91749241

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
823

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAwAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGhAAAEAADxSggAJCAAAAAAGAAiBCAAAAAAAgAAAACAAAAAgAAAIAAQAAAAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1S)-1-[(2R)-2-[(3S,10R,13R,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]propyl]-3-methyl-butoxy]-trimethyl-silane

> <PUBCHEM_IUPAC_CAS_NAME>
[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R,4S)-6-methyl-4-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,10R,13R,17R)-10,13-dimethyl-17-[(2R,4S)-6-methyl-4-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,10R,13R,17R)-10,13-dimethyl-17-[(2R,4S)-6-methyl-4-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>
[(1S)-1-[(2R)-2-[(3S,10R,13R,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]propyl]-3-methyl-butoxy]-trimethyl-silane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C33H62O2Si2/c1-23(2)20-27(35-37(9,10)11)21-24(3)29-14-15-30-28-13-12-25-22-26(34-36(6,7)8)16-18-32(25,4)31(28)17-19-33(29,30)5/h12,23-24,26-31H,13-22H2,1-11H3/t24-,26+,27+,28?,29-,30?,31?,32+,33-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YGRWJMBAOKLQGP-IYFWVZJJSA-N

> <PUBCHEM_EXACT_MASS>
546.429

> <PUBCHEM_MOLECULAR_FORMULA>
C33H62O2Si2

> <PUBCHEM_MOLECULAR_WEIGHT>
547.027

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](C[C@H](CC(C)C)O[Si](C)(C)C)[C@H]1CCC2[C@@]1(CCC3C2CC=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>
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>
11  21  5
16  26  6
25  3  5
27  4  6
5  17  5
6  12  3
7  15  3
8  13  3
9  41  6

$$$$
91747057
  -OEChem-03101714322D

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M  END
> <PUBCHEM_COMPOUND_CID>
91747057

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
959

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAwAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGhAAAEAADxSggAJCAAAAAAGAAiBCAAAAAAAgAAAACAAAAAgBAAIAAQAAAAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S)-17-[1,5-dimethyl-2,3-bis(trimethylsilyloxy)hexyl]-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-methyl-3,4-bis(trimethylsilyloxy)heptan-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-methyl-3,4-bis(trimethylsilyloxy)heptan-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-methyl-3,4-bis(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>
[(3S)-17-[1,5-dimethyl-2,3-bis(trimethylsilyloxy)hexyl]-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/C36H70O3Si3/c1-25(2)23-33(38-41(9,10)11)34(39-42(12,13)14)26(3)30-17-18-31-29-16-15-27-24-28(37-40(6,7)8)19-21-35(27,4)32(29)20-22-36(30,31)5/h15,25-26,28-34H,16-24H2,1-14H3/t26?,28-,29?,30?,31?,32?,33?,34?,35?,36?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DGSRBINFDQUZJY-AJGQLBFGSA-N

> <PUBCHEM_EXACT_MASS>
634.463

> <PUBCHEM_MOLECULAR_FORMULA>
C36H70O3Si3

> <PUBCHEM_MOLECULAR_WEIGHT>
635.208

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

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

> <PUBCHEM_CACTVS_TPSA>
27.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
634.463

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
42

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
10  15  3
11  16  3
13  23  3
18  28  3
29  30  3
24  4  3
27  5  5
7  19  3
8  14  3
9  17  3

$$$$
91746649
  -OEChem-03101714322D

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 28 69  1  0  0  0  0
 28 73  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>
91746649

> <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)-17-(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)-3-hydroxy-10,13-dimethyl-17-(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)-3-hydroxy-10,13-dimethyl-17-(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)-10,13-dimethyl-17-(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)-17-(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?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YIKKMWSQVKJCOP-MDABYHHSSA-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>
CC(C)CCCC(C)C1CCC2C1(CCC3C2C(=O)C=C4C3(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>
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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  18  3
13  23  3
24  2  5
3  14  3
4  9  3
5  15  3
6  12  3
7  11  3

$$$$
91746565
  -OEChem-03101714322D

 99102  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
    9.1213    0.3591    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
    8.2552   -1.1408    0.0000 C   0  0  3  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
   10.0675    0.6639    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
    6.4792   -1.1477    0.0000 C   0  0  3  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
    7.3892    0.3591    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
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    9.1213    1.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4712   -2.1893    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
    7.3733   -2.7101    0.0000 C   0  0  0  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
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    4.6045   -1.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
   12.6458    2.9774    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
   12.9565    3.9279    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
   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
    9.1869   -1.2574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7945   -1.4467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9262   -0.3309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6800    0.7601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8567    1.3341    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
    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
   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
    8.2773   -2.8023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5708    2.2037    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
    5.9606   -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
    7.3756   -3.3301    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
    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
    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
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   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
   10.1617   -4.2806    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
    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
   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
   13.3705    3.4664    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
    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
    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
    2.8317   -1.0137    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
   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
   13.8071    4.7408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  2  4  1  0  0  0  0
  2 33  1  0  0  0  0
  2 34  1  0  0  0  0
  2 35  1  0  0  0  0
  3 15  1  0  0  0  0
 24  4  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  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 38  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 39  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 40  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 41  1  0  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  0  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
 16 25  1  0  0  0  0
 16 26  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 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 24  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 23 24  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 27  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
 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 32  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  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 75  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 36  1  0  0  0  0
 32 37  1  0  0  0  0
 32 84  1  0  0  0  0
 33 90  1  0  0  0  0
 33 91  1  0  0  0  0
 33 92  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 85  1  0  0  0  0
 35 86  1  0  0  0  0
 35 93  1  0  0  0  0
 36 94  1  0  0  0  0
 36 95  1  0  0  0  0
 36 99  1  0  0  0  0
 37 96  1  0  0  0  0
 37 97  1  0  0  0  0
 37 98  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91746565

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
823

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAwAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGhAAAEAADxSggAJCAAAAAAGAAiBCAAAAAAAgAAAACAAAAAgABAIAAQAAEAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C33H62O2Si2/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/h22-24,26-31H,12-21H2,1-11H3/t24?,26-,27?,28?,29?,30-,31?,32?,33?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OOKKWPKBWGMRMW-IXNBYHAJSA-N

> <PUBCHEM_EXACT_MASS>
546.429

> <PUBCHEM_MOLECULAR_FORMULA>
C33H62O2Si2

> <PUBCHEM_MOLECULAR_WEIGHT>
547.027

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2[C@H](C=C4C3(CC[C@@H](C4)O[Si](C)(C)C)C)O[Si](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>
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>
11  21  3
16  26  3
24  4  5
5  17  3
6  12  3
7  15  3
8  13  3
9  14  3

$$$$
91745131
  -OEChem-03101714322D

 86 89  0     1  0  0  0  0  0999 V2000
    2.0000   -2.9382    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3713   -1.5736    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646   -3.3095    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -2.4482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0264   -3.4273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7398   -0.9449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0149   -2.4273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9931    0.6041    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.9931   -0.3959    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.1270   -0.8959    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2610   -0.3959    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9393    0.9089    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.1270    1.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9393   -0.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3510   -0.9027    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2610    0.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5229    0.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2500    1.8594    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.9931    1.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1431   -1.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3430   -1.9443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4242   -0.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3587    0.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2451   -2.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4076   -2.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2285    2.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4763   -0.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4679   -1.9516    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.5821    2.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5391    3.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5176    3.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8283    4.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359   -1.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8982   -3.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8068    4.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1604    4.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9097   -4.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0587   -1.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6664   -1.2017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7980   -0.0859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5518    1.0050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5256    1.5791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7285    1.5791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6883   -1.2675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4767   -1.0098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0490    1.1867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6504    0.4965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9838   -0.3106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9838    0.5189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4426    2.4487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6131    1.6041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9931    2.2241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3731    1.6041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8324    0.1280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0343    0.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9787    0.0925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3635    0.7172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7387    0.1020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2475   -3.0851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0103   -2.9700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8085   -2.9669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2490    1.4459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8423    1.9782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2717   -0.2813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8646   -0.9680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4667   -2.5715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0436    3.0177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1680    3.0651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1206    2.1896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5186    3.6358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9253    3.1035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5382    2.6027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1314    3.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0209    4.7622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5099   -4.0178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1035   -3.3322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9346    3.7724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4135    4.5069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6789    4.9858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6219    5.3312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7464    5.3786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6990    4.5031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2898   -4.9243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9169   -5.5371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5297   -4.9100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 37  1  0  0  0  0
  2 37  1  0  0  0  0
  3 37  1  0  0  0  0
  4 28  1  0  0  0  0
  4 33  1  0  0  0  0
  5  7  1  0  0  0  0
  5 34  1  0  0  0  0
  6 33  2  0  0  0  0
  7 20  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 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 39  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 10 40  1  0  0  0  0
 11 15  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 18  1  0  0  0  0
 12 42  1  0  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 17  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  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 26  1  0  0  0  0
 18 29  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 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 55  1  0  0  0  0
 22 56  1  0  0  0  0
 23 57  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 28  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 26 30  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 67  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
 30 31  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
 31 32  1  0  0  0  0
 31 73  1  0  0  0  0
 31 74  1  0  0  0  0
 32 35  1  0  0  0  0
 32 36  1  0  0  0  0
 32 75  1  0  0  0  0
 33 37  1  0  0  0  0
 34 38  1  0  0  0  0
 34 76  1  0  0  0  0
 34 77  1  0  0  0  0
 35 78  1  0  0  0  0
 35 79  1  0  0  0  0
 35 80  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
 38 84  1  0  0  0  0
 38 85  1  0  0  0  0
 38 86  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91745131

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
928

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6MYAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAHwAEAAAADxyhgBICCAAQBACoAyDyCAAAAAAgAAAACAAwABgAAAIAAQACAAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(7Z)-7-ethoxyimino-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 2,2,2-tris(fluoranyl)ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,2,2-trifluoroacetic acid [(7Z)-17-(1,5-dimethylhexyl)-7-ethyloximino-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/C31H48F3NO3/c1-7-37-35-26-18-21-17-22(38-28(36)31(32,33)34)13-15-29(21,5)25-14-16-30(6)23(11-12-24(30)27(25)26)20(4)10-8-9-19(2)3/h18-20,22-25,27H,7-17H2,1-6H3/b35-26+

> <PUBCHEM_IUPAC_INCHIKEY>
NEMOLUXKBATNOK-MDAYZVFASA-N

> <PUBCHEM_XLOGP3_AA>
10.1

> <PUBCHEM_EXACT_MASS>
539.359

> <PUBCHEM_MOLECULAR_FORMULA>
C31H48F3NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
539.724

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCON=C1C=C2CC(CCC2(C3C1C4CCC(C4(CC3)C)C(C)CCCC(C)C)C)OC(=O)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCO/N=C/1\C=C2CC(CCC2(C3C1C4CCC(C4(CC3)C)C(C)CCCC(C)C)C)OC(=O)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
47.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
539.359

> <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>
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>
10  20  3
11  16  3
12  17  3
15  23  3
18  29  3
28  4  3
8  19  3
9  14  3

$$$$
91744936
  -OEChem-03101714322D

 83 86  0     1  0  0  0  0  0999 V2000
    2.0000   -3.4382    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3713   -2.0736    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646   -3.8094    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -2.9482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0264   -3.9272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7398   -1.4448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0149   -2.9273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9931    0.1042    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.9931   -0.8958    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.1270   -1.3958    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2610   -0.8958    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9393    0.4089    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.1270    0.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9393   -1.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3510   -1.4027    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2610    0.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5229   -0.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2500    1.3594    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.9931    1.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1431   -2.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3430   -2.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4242   -0.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3587   -0.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2451   -2.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4076   -2.9940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2285    1.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4763   -1.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4679   -2.4515    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.5821    2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5391    2.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5186    3.1358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9253    2.6035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5382    2.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1314    2.6350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4386   -4.7210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2019   -3.8767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6219    4.8312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 17 49  1  0  0  0  0
 18 26  1  0  0  0  0
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 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
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
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 36 80  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91744936

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
912

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6MYAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAHwAEAAAADxyhgBICCAAQBACoAyDyCAAAAAAgAAAACAAwABgAAAIAAQACAAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(7Z)-7-methoxyimino-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 2,2,2-tris(fluoranyl)ethanoate

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H46F3NO3/c1-18(2)8-7-9-19(3)22-10-11-23-26-24(13-15-29(22,23)5)28(4)14-12-21(37-27(35)30(31,32)33)16-20(28)17-25(26)34-36-6/h17-19,21-24,26H,7-16H2,1-6H3/b34-25+

> <PUBCHEM_IUPAC_INCHIKEY>
ZWANPKVXQHEESL-YQCHCMBFSA-N

> <PUBCHEM_XLOGP3_AA>
9.8

> <PUBCHEM_EXACT_MASS>
525.343

> <PUBCHEM_MOLECULAR_FORMULA>
C30H46F3NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
525.697

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2/C(=N/OC)/C=C4C3(CCC(C4)OC(=O)C(F)(F)F)C)C

> <PUBCHEM_CACTVS_TPSA>
47.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
525.343

> <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>
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>
10  20  3
11  16  3
12  17  3
15  23  3
18  29  3
28  4  3
8  19  3
9  14  3

$$$$
91744701
  -OEChem-03101714322D

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   10.6821    5.3786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6347    4.5031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8704    3.7724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3492    4.5069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6147    4.9858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2255   -4.9243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8526   -5.5371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4654   -4.9100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 69  1  0  0  0  0
  2  3  1  0  0  0  0
  2 29  1  0  0  0  0
  3 16  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 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 34  1  0  0  0  0
  7 11  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 14  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 13  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  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 22  1  0  0  0  0
 14 25  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
 15 48  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 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 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 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 70  1  0  0  0  0
 29 32  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  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 73  1  0  0  0  0
 31 74  1  0  0  0  0
 31 75  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
M  END
> <PUBCHEM_COMPOUND_CID>
91744701

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
727

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAHgAECAAADxyhgAICAAAQAgCgAyBiAAAAAAAgAAAACAAwABgAEAIAAQAAQAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME>
(7Z)-7-ethoxyimino-10,13-dimethyl-17-(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>
(7Z)-7-ethoxyimino-10,13-dimethyl-17-(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>
(7Z)-17-(1,5-dimethylhexyl)-7-ethyloximino-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/C29H49NO2/c1-7-32-30-26-18-21-17-22(31)13-15-28(21,5)25-14-16-29(6)23(11-12-24(29)27(25)26)20(4)10-8-9-19(2)3/h18-20,22-25,27,31H,7-17H2,1-6H3/b30-26+

> <PUBCHEM_IUPAC_INCHIKEY>
BKVYFDQWMLEMHO-URGPHPNLSA-N

> <PUBCHEM_XLOGP3_AA>
8.4

> <PUBCHEM_EXACT_MASS>
443.376

> <PUBCHEM_MOLECULAR_FORMULA>
C29H49NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
443.716

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCON=C1C=C2CC(CCC2(C3C1C4CCC(C4(CC3)C)C(C)CCCC(C)C)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCO/N=C/1\C=C2CC(CCC2(C3C1C4CCC(C4(CC3)C)C(C)CCCC(C)C)C)O

> <PUBCHEM_CACTVS_TPSA>
41.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
443.376

> <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>
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>
24  1  3
11  19  3
14  25  3
4  15  3
5  10  3
6  16  3
7  12  3
8  13  3

$$$$
91744700
  -OEChem-03101714322D

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    7.9622   -3.9272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9506   -2.9273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.1042    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.9288   -0.8958    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0628   -1.3958    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1968   -0.8958    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.8750    0.4089    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0628    0.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -1.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -1.4027    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1968    0.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -0.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    1.3594    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.9288    1.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -2.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -2.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -0.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -0.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -2.9940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    1.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -1.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -2.4515    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.5179    2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    2.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    2.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    3.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8339   -4.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7425    3.8791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0962    4.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9944   -1.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6021   -1.7017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7337   -0.5858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    0.5051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    1.0791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    1.0791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -1.7675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -1.5098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    0.6868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -0.0035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.8106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195    0.0189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783    1.9487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    1.1042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.7242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    1.1042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -0.3720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -0.3566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -0.4075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993    0.2173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -0.3979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -3.5851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -3.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -3.4669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848    0.9460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    1.4783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -0.7813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -1.4679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -3.0715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    2.5178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    2.5652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    1.6896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    3.1358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    2.6035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4739    2.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0672    2.6350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1781    3.2114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5302   -4.9577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3744   -4.7210    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
  4  9  1  0  0  0  0
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  5 32  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 33  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
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  8 13  1  0  0  0  0
  8 14  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 13  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
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 11 18  1  0  0  0  0
 11 19  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 22  1  0  0  0  0
 14 25  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 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 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 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 26  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 23 24  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 66  1  0  0  0  0
 27 67  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 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
 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>
91744700

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
712

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAHgAECAAADxyhgAICAAAQAgCgAyBiAAAAAAAgAAAACAAwABgAEAIAAQAAQAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME>
(7Z)-7-methoxyimino-10,13-dimethyl-17-(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>
(7Z)-7-methoxyimino-10,13-dimethyl-17-(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>
(7Z)-17-(1,5-dimethylhexyl)-10,13-dimethyl-7-methyloximino-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H47NO2/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(30)16-20(27)17-25(26)29-31-6/h17-19,21-24,26,30H,7-16H2,1-6H3/b29-25+

> <PUBCHEM_IUPAC_INCHIKEY>
BYXWIWJYSLYFRP-XLVZBRSZSA-N

> <PUBCHEM_XLOGP3_AA>
8.1

> <PUBCHEM_EXACT_MASS>
429.361

> <PUBCHEM_MOLECULAR_FORMULA>
C28H47NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
429.689

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

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

> <PUBCHEM_CACTVS_TPSA>
41.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
429.361

> <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>
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>
24  1  3
11  19  3
14  25  3
4  15  3
5  10  3
6  16  3
7  12  3
8  13  3

$$$$
91743429
  -OEChem-03101714322D

 78 81  0     1  0  0  0  0  0999 V2000
    7.9174   -2.6228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1248    0.3218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5405   -1.5835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5244   -3.6751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1733   -4.6920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1313    1.0449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0418    4.1027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9174   -0.6228    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9174   -1.6228    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8637   -0.3180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1854   -1.6228    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2754   -2.1296    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0514   -0.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0514   -2.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8637   -1.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1854   -0.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4473   -1.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2674   -3.1712    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.1743    0.6325    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9174    0.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3486   -1.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0675   -3.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3319   -3.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2831   -1.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1694   -3.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4007   -2.0935    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.3923   -3.1784    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.4850    1.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2238    0.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4635    1.7892    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.7742    2.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7527    2.9460    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.0633    3.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4205    2.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7034   -0.1862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9215   -1.1978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4500    0.3522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6529    0.3522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6126   -2.4944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4010   -2.2367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9733   -0.0402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5748   -0.7304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9081   -1.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9081   -0.7080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2706   -4.0212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5374    0.3772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9174    0.9972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2974    0.3772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7568   -1.0989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9586   -1.0835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6080   -3.4680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9346   -4.1969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7329   -4.1938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9031   -1.1344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2879   -0.5097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6631   -1.1249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4090   -1.4735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4544   -2.9328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8572   -2.8653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4644    2.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8712    1.6704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4164    1.5325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6345    1.1358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0312    0.3538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5863    0.7359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2709    1.1999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5220   -4.2951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7536    3.3594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1603    2.8271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7380    1.1728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5601    2.3566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0428    4.5161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4495    3.9838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9590    1.7876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8346    1.7402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8820    2.6157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2344    4.6920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  6  0  0  0
  1 58  1  0  0  0  0
 19  2  1  1  0  0  0
  2 65  1  0  0  0  0
  3 26  1  0  0  0  0
  3 67  1  0  0  0  0
  4 27  1  0  0  0  0
  4 68  1  0  0  0  0
  5 25  2  0  0  0  0
  6 30  1  0  0  0  0
  6 71  1  0  0  0  0
  7 33  1  0  0  0  0
  7 78  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 20  1  1  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 17  1  0  0  0  0
 10 19  1  0  0  0  0
 10 35  1  6  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 36  1  6  0  0  0
 12 18  1  0  0  0  0
 12 21  1  0  0  0  0
 12 24  1  1  0  0  0
 13 16  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 22  2  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 23  1  0  0  0  0
 18 25  1  0  0  0  0
 18 45  1  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 26  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 25  1  0  0  0  0
 22 51  1  0  0  0  0
 23 27  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 26 27  1  0  0  0  0
 26 57  1  0  0  0  0
 27 59  1  0  0  0  0
 28 30  1  0  0  0  0
 28 60  1  0  0  0  0
 28 61  1  0  0  0  0
 29 62  1  0  0  0  0
 29 63  1  0  0  0  0
 29 64  1  0  0  0  0
 30 31  1  0  0  0  0
 30 66  1  0  0  0  0
 31 32  1  0  0  0  0
 31 69  1  0  0  0  0
 31 70  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 72  1  0  0  0  0
 33 73  1  0  0  0  0
 33 74  1  0  0  0  0
 34 75  1  0  0  0  0
 34 76  1  0  0  0  0
 34 77  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91743429

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
843

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAAD1SggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAEgBFBIAAQAAUAAFgAAJEQPK7PTPgAAAAAAAAADAAAYAADCAAYAADAAAAA==

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(9R,10R,13R,14S,17S)-10,13-dimethyl-17-[(2S)-6-methyl-2,4,7-tris(oxidanyl)heptan-2-yl]-2,3,14-tris(oxidanyl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H44O7/c1-15(14-28)9-16(29)12-26(4,33)23-6-8-27(34)18-10-20(30)19-11-21(31)22(32)13-24(19,2)17(18)5-7-25(23,27)3/h10,15-17,19,21-23,28-29,31-34H,5-9,11-14H2,1-4H3/t15?,16?,17-,19?,21?,22?,23-,24+,25+,26-,27+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NDKHZTJHIYOZKP-AQJJMBMMSA-N

> <PUBCHEM_XLOGP3_AA>
0.6

> <PUBCHEM_EXACT_MASS>
480.309

> <PUBCHEM_MOLECULAR_FORMULA>
C27H44O7

> <PUBCHEM_MOLECULAR_WEIGHT>
480.642

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CC(CC(C)(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O)O)CO

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

> <PUBCHEM_CACTVS_TPSA>
138

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
480.309

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
9  1  6
10  35  6
11  36  6
12  24  5
18  45  3
19  2  5
26  3  3
32  34  3
27  4  3
30  6  3
8  20  5

$$$$
91713343
  -OEChem-03101714322D

 89 92  0     1  0  0  0  0  0999 V2000
    2.8641   -3.3083    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    3.7282   -3.8116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2457    3.9662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6028    2.2714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1213   -0.7593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1213   -1.7593    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2552   -2.2593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3892   -1.7593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0675   -0.4546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2552   -0.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4792   -2.2662    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0675   -2.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3892   -0.7593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6511   -1.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2713   -3.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3781    0.4960    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1213    0.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4712   -3.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5524   -1.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3733   -3.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4869   -1.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5358   -3.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6045   -2.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3567    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -3.3150    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7103    1.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6673    1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6458    1.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9565    2.8094    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0000   -2.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3608   -4.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3674   -2.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2886    3.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9350    3.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2242    4.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2112   -2.6045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9367   -4.3304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6468    2.2724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0535    1.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6664    1.2392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2596    1.7716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1491    3.3988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -2.2692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.4929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8250   -3.8603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0487   -4.7081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8965   -4.4845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9032   -2.7563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6795   -1.9085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8317   -2.1321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -3.3407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7501    3.9678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8746    4.0152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8272    3.1397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3520    3.5657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8308    4.3002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0963    4.7791    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
  1 32  1  0  0  0  0
 25  2  1  1  0  0  0
  3 34  1  0  0  0  0
  3 35  1  0  0  0  0
  4 34  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
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 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
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 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 33  1  0  0  0  0
 29 34  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 83  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 84  1  0  0  0  0
 33 85  1  0  0  0  0
 33 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>
91713343

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
800

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAgAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGhAAAEAADxSggAJCCAAABAGIAiDSCAAAAAAgAAAACAEAAAgAABIAAQAAAAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (6R)-6-[(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]-2-methyl-heptanoate

> <PUBCHEM_IUPAC_CAS_NAME>
(6R)-6-[(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]-2-methylheptanoic acid methyl ester

> <PUBCHEM_IUPAC_NAME>
methyl (6R)-6-[(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]-2-methylheptanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (6R)-6-[(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]-2-methyl-heptanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6R)-6-[(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]-2-methyl-enanthic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C31H54O3Si/c1-21(10-9-11-22(2)29(32)33-5)26-14-15-27-25-13-12-23-20-24(34-35(6,7)8)16-18-30(23,3)28(25)17-19-31(26,27)4/h12,21-22,24-28H,9-11,13-20H2,1-8H3/t21-,22?,24+,25+,26-,27+,28+,30+,31-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DNXGNXYNSBCWGX-PMVQGDQUSA-N

> <PUBCHEM_EXACT_MASS>
502.384

> <PUBCHEM_MOLECULAR_FORMULA>
C31H54O3Si

> <PUBCHEM_MOLECULAR_WEIGHT>
502.855

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C(=O)OC)[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>
35.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
502.384

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
11  21  5
16  26  6
25  2  5
29  33  3
5  17  5
6  36  6
7  37  5
8  38  6
9  39  6

$$$$
91692114
  -OEChem-03101714322D

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    6.9442   -3.8519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0528    2.8980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4596    2.3656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0725    1.8649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6657    2.3972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5552    4.0244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2726   -2.0627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1562    4.5934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2807    4.6408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2332    3.7653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4689    3.0346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9477    3.7691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2132    4.2479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 29 31  1  0  0  0  0
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 31 73  1  0  0  0  0
 31 74  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91692114

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
771

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7IAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAHgAYAAAADwiBAAADAABiAACoAyBiEAAQAAAgAAAGCAAwABgAAAIAAQAAAAAQiAAIAAMAgMAPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(E)-[(8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]urea

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(E)-[(8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]urea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H47N3O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(30-31-26(29)32)13-15-27(20,4)25(22)14-16-28(23,24)5/h17-19,22-25H,6-16H2,1-5H3,(H3,29,31,32)/b30-21+/t19-,22+,23-,24+,25+,27+,28-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VOFZBWVFCCOKSK-CASASHAKSA-N

> <PUBCHEM_XLOGP3_AA>
7.7

> <PUBCHEM_EXACT_MASS>
441.372

> <PUBCHEM_MOLECULAR_FORMULA>
C28H47N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
441.704

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4=CC(=NNC(=O)N)CCC34C)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/C(=N/NC(=O)N)/CC[C@]34C)C

> <PUBCHEM_CACTVS_TPSA>
67.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
441.372

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  21  5
16  24  6
5  17  5
6  33  6
7  34  5
8  35  6
9  36  6

$$$$
91691901
  -OEChem-03101714322D

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 35 36  1  0  0  0  0
 36 82  1  0  0  0  0
 36 83  1  0  0  0  0
 36 84  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91691901

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
891

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAqDSCAAAAAAgAAAACAEAAAgAABIAAQACAAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(6R)-6-[(3S,8S,9S,10R,13S,14S,17R)-3-acetoxy-10,13-dimethyl-16-oxo-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-heptyl] acetate

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(6R)-6-[(3S,8S,9S,10R,13S,14S,17R)-3-acetoxy-16-keto-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-heptyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C31H48O5/c1-19(18-35-21(3)32)8-7-9-20(2)29-28(34)17-27-25-11-10-23-16-24(36-22(4)33)12-14-30(23,5)26(25)13-15-31(27,29)6/h10,19-20,24-27,29H,7-9,11-18H2,1-6H3/t19?,20-,24+,25-,26+,27+,29+,30+,31+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FNPYJHJXFYFVFF-NWBRRTSTSA-N

> <PUBCHEM_XLOGP3_AA>
6.7

> <PUBCHEM_EXACT_MASS>
500.35

> <PUBCHEM_MOLECULAR_FORMULA>
C31H48O5

> <PUBCHEM_MOLECULAR_WEIGHT>
500.72

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCCC(C)C1C(=O)CC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)C)C)COC(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)COC(=O)C)[C@H]1C(=O)C[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>
69.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
500.35

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  22  5
11  40  6
19  27  6
25  2  5
30  33  3
6  18  5
7  37  6
8  38  5
9  39  6

$$$$
90657716
  -OEChem-03101714322D

 77 80  0     1  0  0  0  0  0999 V2000
    7.9288   -2.2390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1362    0.7056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8285    2.7111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1847   -4.3082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -3.2913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7425    3.5360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -0.2390    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -1.2390    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750    0.0657    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1968   -1.2390    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2868   -1.7458    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628    0.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0628   -1.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -1.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -0.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -0.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -2.7874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1857    1.0163    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.9288    0.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -1.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -2.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -3.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -0.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -1.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4964    1.9668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4037   -2.7947    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2352    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7855    3.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    3.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5578    4.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9703    2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7148    0.1976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -0.8140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    0.7360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    0.7360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -2.1106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -1.8530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -1.1537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.3243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    0.3436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -0.3467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2820   -3.6374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    0.7610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.3810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    0.7610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -0.7151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -0.6997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6193   -3.0843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -3.8131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -3.8101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -0.7506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993   -0.1259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -0.7411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4658   -2.5490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -1.1244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -1.8111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6890    2.5561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8686   -2.4816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4278    1.9162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6459    1.5195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0426    0.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5977    1.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4954    1.5533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0887    2.0856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0211    3.3004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7650    3.7432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1717    3.2109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3636    2.2234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0981    1.7446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5769    2.4791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1645    4.4361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4300    4.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9511    4.1804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9352    4.1253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  6  0  0  0
  1 56  1  0  0  0  0
  2 18  1  0  0  0  0
  2 64  1  0  0  0  0
 26  3  1  6  0  0  0
  3 67  1  0  0  0  0
  4 24  2  0  0  0  0
 27  5  1  1  0  0  0
  5 68  1  0  0  0  0
  6 31  1  0  0  0  0
  6 77  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  1  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 18  1  0  0  0  0
  9 34  1  6  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 10 35  1  6  0  0  0
 11 17  1  0  0  0  0
 11 20  1  0  0  0  0
 11 23  1  1  0  0  0
 12 16  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 21  2  0  0  0  0
 14 15  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 22  1  0  0  0  0
 17 24  1  0  0  0  0
 17 44  1  1  0  0  0
 18 26  1  0  0  0  0
 18 28  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 25  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 24  1  0  0  0  0
 21 50  1  0  0  0  0
 22 27  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 25 27  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
 26 29  1  0  0  0  0
 26 59  1  0  0  0  0
 27 60  1  0  0  0  0
 28 61  1  0  0  0  0
 28 62  1  0  0  0  0
 28 63  1  0  0  0  0
 29 30  1  0  0  0  0
 29 65  1  0  0  0  0
 29 66  1  0  0  0  0
 30 31  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  1  0  0  0  0
 32 74  1  0  0  0  0
 32 75  1  0  0  0  0
 32 76  1  0  0  0  0
 33 71  1  0  0  0  0
 33 72  1  0  0  0  0
 33 73  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
90657716

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
837

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAAD1SggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAEgBFBIAAQAAUAAEgAAJEQPK6PSPgAAAAAAAAADAAAYAADAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,5R,9R,10R,13R,14S,17S)-3,14-dihydroxy-10,13-dimethyl-17-[(2R)-1,2,5-trihydroxy-1,5-dimethyl-hexyl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,5R,9R,10R,13R,14S,17S)-10,13-dimethyl-17-[(3R)-6-methyl-2,3,6-tris(oxidanyl)heptan-2-yl]-3,14-bis(oxidanyl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,5R,9R,10R,13R,14S,17S)-3,14-dihydroxy-10,13-dimethyl-17-[(2R)-1,2,5-trihydroxy-1,5-dimethyl-hexyl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H44O6/c1-23(2,31)10-9-22(30)26(5,32)21-8-13-27(33)18-15-20(29)19-14-16(28)6-11-24(19,3)17(18)7-12-25(21,27)4/h15-17,19,21-22,28,30-33H,6-14H2,1-5H3/t16-,17-,19-,21-,22+,24+,25+,26?,27+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JNTQSSGVHLUIBL-BDIFCNIJSA-N

> <PUBCHEM_XLOGP3_AA>
1.4

> <PUBCHEM_EXACT_MASS>
464.314

> <PUBCHEM_MOLECULAR_FORMULA>
C27H44O6

> <PUBCHEM_MOLECULAR_WEIGHT>
464.643

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC(CC1C(=O)C=C3C2CCC4(C3(CCC4C(C)(C(CCC(C)(C)O)O)O)O)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@@H](C[C@H]1C(=O)C=C3[C@@H]2CC[C@]4([C@]3(CC[C@@H]4C(C)([C@@H](CCC(C)(C)O)O)O)O)C)O

> <PUBCHEM_CACTVS_TPSA>
118

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
464.314

> <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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
8  1  6
10  35  6
11  23  5
17  44  5
18  2  3
26  3  6
27  5  5
7  19  5
9  34  6

$$$$
90477830
  -OEChem-03101714322D

115122  0     1  0  0  0  0  0999 V2000
   12.3992   -2.9424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5389   -1.4391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7923    0.1099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.7923   -0.8901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9262   -1.3901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0602   -0.8901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.7385    0.4147    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9262    0.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1502   -1.3969    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.7385   -1.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0602    0.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3221   -0.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9423   -2.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0491    1.3652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.7923    1.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1422   -2.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2234   -0.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0443   -2.9593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1579   -0.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2068   -2.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2755   -1.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0277    1.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2671   -2.4457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3813    2.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3383    2.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3168    2.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6275    3.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5351   -2.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6671   -2.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6060    3.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9596    4.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8030   -2.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9351   -2.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0710   -2.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2031   -2.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3390   -2.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4813   -2.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3489   -1.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6135   -2.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5013   -0.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4848   -3.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6258   -1.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7492   -2.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7528   -3.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6206   -4.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8374   -2.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7259   -0.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8257   -1.3778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8963   -4.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0291   -3.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8822   -1.7353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6656   -1.8094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7963   -0.4651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5782    0.5465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3248    1.0849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5277    1.0849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4874   -1.7617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2759   -1.5040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8482    0.6925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4496    0.0023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7830   -0.8048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7830    0.0247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1603   -3.0120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5514   -2.3161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2418    1.9545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4123    1.1099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7923    1.7299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1723    1.1099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6316   -0.3662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8335   -0.3508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0466   -3.5793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7779   -0.4017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1627    0.2230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5379   -0.3922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6077   -3.4611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6638   -1.4622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   17.9198    1.6954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3177    3.1416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7245    2.6093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   21.0208    3.5508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2668   -3.4091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0638   -3.4122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4211    4.8370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5456    4.8844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   22.7338    3.2782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2127    4.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4781    4.4916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2034   -1.9590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4064   -1.9559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5348   -3.4025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3318   -3.4055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4714   -1.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6743   -1.9492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8027   -3.3958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5998   -3.3988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8908   -1.1261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5189   -0.2928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0228   -4.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6228   -5.0399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7261   -0.2338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2865   -1.0718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9031   -5.0429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4524   -2.6598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4996   -4.2642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 23  1  1  6  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
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 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
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 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 96  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 94  1  0  0  0  0
 31 95  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
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 41  1  0  0  0  0
 38 40  2  0  0  0  0
 38107  1  0  0  0  0
 39 42  2  0  0  0  0
 39 43  1  0  0  0  0
 40 42  1  0  0  0  0
 40108  1  0  0  0  0
 41 45  2  0  0  0  0
 41109  1  0  0  0  0
 42 47  1  0  0  0  0
 43 44  1  0  0  0  0
 43 46  2  0  0  0  0
 44 45  1  0  0  0  0
 44 49  2  0  0  0  0
 45110  1  0  0  0  0
 46 48  1  0  0  0  0
 46 50  1  0  0  0  0
 47 48  2  0  0  0  0
 47111  1  0  0  0  0
 48112  1  0  0  0  0
 49 51  1  0  0  0  0
 49113  1  0  0  0  0
 50 51  2  0  0  0  0
 50114  1  0  0  0  0
 51115  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
90477830

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1230

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMGDAAAAAGDBVAAAGgAAAAAADxSgmAIyCMAABACIAiDSCAACAAAgAAAIiAEAAIgIIDKAERCCIAAkwAAIiAeIyPCPwAACAAAQAADAAAQAACAAAQAACAAAAA==

> <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] 6-pyren-1-ylhexanoate

> <PUBCHEM_IUPAC_CAS_NAME>
6-(1-pyrenyl)hexanoic 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] 6-pyren-1-ylhexanoate

> <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] 6-pyren-1-ylhexanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-pyren-1-ylhexanoic 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/C49H64O2/c1-32(2)11-9-12-33(3)42-25-26-43-41-24-22-38-31-39(27-29-48(38,4)44(41)28-30-49(42,43)5)51-45(50)16-8-6-7-13-34-17-18-37-20-19-35-14-10-15-36-21-23-40(34)47(37)46(35)36/h10,14-15,17-23,32-33,39,41-44H,6-9,11-13,16,24-31H2,1-5H3/t33-,39-,41+,42-,43+,44+,48+,49-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YRAVQIYIXJZCDI-FPSZFVJWSA-N

> <PUBCHEM_XLOGP3_AA>
15.6

> <PUBCHEM_EXACT_MASS>
684.491

> <PUBCHEM_MOLECULAR_FORMULA>
C49H64O2

> <PUBCHEM_MOLECULAR_WEIGHT>
685.049

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CCCCCC5=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)CCCCCC5=C6C=CC7=CC=CC8=C7C6=C(C=C8)C=C5)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
684.491

> <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  6
14  24  6
3  15  5
36  37  8
36  38  8
37  39  8
37  41  8
38  40  8
39  42  8
39  43  8
4  52  6
40  42  8
41  45  8
42  47  8
43  44  8
43  46  8
44  45  8
44  49  8
46  48  8
46  50  8
47  48  8
49  51  8
5  53  5
50  51  8
6  54  6
7  55  6
9  19  5

$$$$
90474132
  -OEChem-03101714322D

100103  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
    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
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    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  3  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
    5.4679   -2.1498    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
    4.6038   -1.6464    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
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   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
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   14.9028    1.2371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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    6.0022   -2.8418    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
    6.0781   -2.2598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6822   -1.5680    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
    4.9159   -1.1107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0681   -1.3344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2918   -2.1822    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
 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 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 34  1  0  0  0  0
 32 86  1  0  0  0  0
 33 35  1  0  0  0  0
 33 87  1  0  0  0  0
 33 88  1  0  0  0  0
 34 36  1  0  0  0  0
 34 89  1  0  0  0  0
 34 90  1  0  0  0  0
 35 37  1  0  0  0  0
 35 91  1  0  0  0  0
 35 92  1  0  0  0  0
 36 93  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>
90474132

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
812

> <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] 3-ethylheptanoate

> <PUBCHEM_IUPAC_CAS_NAME>
3-ethylheptanoic 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-ethylheptanoate

> <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-ethylheptanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-ethylenanthic 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/c1-8-10-14-27(9-2)23-34(37)38-29-19-21-35(6)28(24-29)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>
CBUUTARDCCFBJE-MSRDKCBUSA-N

> <PUBCHEM_XLOGP3_AA>
12.5

> <PUBCHEM_EXACT_MASS>
526.475

> <PUBCHEM_MOLECULAR_FORMULA>
C36H62O2

> <PUBCHEM_MOLECULAR_WEIGHT>
526.89

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC(CC)CC(=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>
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
32  29  3
3  15  5
4  39  6
5  40  5
6  41  6
7  42  6
9  19  5

$$$$
90473014
  -OEChem-03101714322D

148155  0     1  0  0  0  0  0999 V2000
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   13.8859   -3.6960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1539   -3.6893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0257   -2.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2790   -0.6437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7845   -0.5955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.2790   -1.6437    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7768   -1.5955    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.4130   -2.1437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6389   -2.1021    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5469   -1.6437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5088   -1.6088    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.2252   -0.3389    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8406   -0.2835    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.4130   -0.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6543   -0.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6369   -2.1505    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4148   -2.1227    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
90473014

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1420

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MABAAAAAAAAAAAAAAAAAAYMAAAAwYMGCAAAAAGCAAAAAGgAAAAAADxSggAICAAAAAACAAiBCACAAAAAgAAAACAAAAAgAAAIAAQAAAAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sulfurous 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] [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-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/C54H90O3S/c1-35(2)13-11-15-37(5)45-21-23-47-43-19-17-39-33-41(25-29-51(39,7)49(43)27-31-53(45,47)9)56-58(55)57-42-26-30-52(8)40(34-42)18-20-44-48-24-22-46(38(6)16-12-14-36(3)4)54(48,10)32-28-50(44)52/h17-18,35-38,41-50H,11-16,19-34H2,1-10H3/t37-,38-,41-,42+,43+,44+,45-,46-,47+,48+,49+,50+,51+,52+,53-,54-,58?/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HLGNAFRHPNDEGO-AALSGQLESA-N

> <PUBCHEM_XLOGP3_AA>
18.2

> <PUBCHEM_EXACT_MASS>
818.661

> <PUBCHEM_MOLECULAR_FORMULA>
C54H90O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
819.371

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OS(=O)OC5CCC6(C7CCC8(C(C7CC=C6C5)CCC8C(C)CCCC(C)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)OS(=O)O[C@H]5CC[C@@]6([C@H]7CC[C@]8([C@H]([C@@H]7CC=C6C5)CC[C@@H]8[C@H](C)CCCC(C)C)C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
54.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
818.661

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
58

> <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>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  62  6
11  63  6
12  64  5
13  65  6
14  66  5
17  37  5
18  38  6
45  2  6
27  47  6
28  48  5
46  3  6
5  29  5
6  30  6
7  59  6
8  60  5
9  61  5

$$$$
90470267
  -OEChem-03101714322D

 78 81  0     1  0  0  0  0  0999 V2000
    3.8966   -0.6076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7742    0.8856    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
    5.6451   -3.6767    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
    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
    2.8763   -2.0781    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
    3.8076   -3.7056    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
    3.9043    0.3923    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
    3.0422    0.8990    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
    5.2478   -4.1527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -4.1496    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
    5.3685   -1.2267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9753   -0.5333    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
    2.6718   -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
    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
    3.8100   -4.3256    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
    3.3563    1.4335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5076    1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7280    0.3645    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
   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
   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
  1 20  1  0  0  0  0
  1 28  1  0  0  0  0
  2 25  2  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 10  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 11  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 13  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 17  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  1  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 18  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 21  1  0  0  0  0
 15 23  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 18  1  0  0  0  0
 17 24  2  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 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 26  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
 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
 26 27  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
 27 29  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
 29 31  1  0  0  0  0
 29 32  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
 31 73  1  0  0  0  0
 31 77  1  0  0  0  0
 31 78  1  0  0  0  0
 32 74  1  0  0  0  0
 32 75  1  0  0  0  0
 32 76  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
90470267

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
752

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAAAAAADwSggAICCAAABACIAqDSCAAAAAAgAAAACAEAAEgAABIAAQACAAAEwAAIAQOIzPCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(8S,9S,10S,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-10-yl]methyl acetate

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(8S,9S,10S,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-3-keto-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-10-yl]methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H46O3/c1-19(2)7-6-8-20(3)25-11-12-26-24-10-9-22-17-23(31)13-16-29(22,18-32-21(4)30)27(24)14-15-28(25,26)5/h17,19-20,24-27H,6-16,18H2,1-5H3/t20-,24+,25-,26+,27+,28-,29-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SDSXPFNWJPAFRH-SXUIDVIZSA-N

> <PUBCHEM_XLOGP3_AA>
7.9

> <PUBCHEM_EXACT_MASS>
442.345

> <PUBCHEM_MOLECULAR_FORMULA>
C29H46O3

> <PUBCHEM_MOLECULAR_WEIGHT>
442.684

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34COC(=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]2CCC4=CC(=O)CC[C@]34COC(=O)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>
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>
11  20  5
15  23  6
4  16  5
5  33  6
6  34  5
7  35  6
8  36  6

$$$$
86738767
  -OEChem-03101714322D

 89 92  0     1  0  0  0  0  0999 V2000
    4.1071    2.6200    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    6.7866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7052    4.1200    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.9731    4.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0628    8.3390    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1968    8.8390    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8750   10.1437    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0628   10.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2868    8.3321    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8750    8.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1968    9.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4586    9.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0789    7.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1857   11.0942    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9288   10.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2787    7.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3599    8.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1808    6.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2945    9.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3433    6.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4120    8.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1642   11.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4037    7.2833    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5179   11.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4749   12.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4534   12.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7640   13.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7425   13.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0962   14.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8392    2.6200    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9731    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7052    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9731    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7052    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8392    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3492   13.7418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8392    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  2  0  0  0  0
 25  2  1  1  0  0  0
  2 75  1  0  0  0  0
  3 38  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
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  7  8  1  0  0  0  0
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 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
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 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
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 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 76  1  0  0  0  0
 28 77  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  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 34  1  0  0  0  0
 32 38  1  0  0  0  0
 32 85  1  0  0  0  0
 33 35  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  CHG  1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
86738767

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
813

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MABAAAAAAAAAAAAAAAAAAYAAAAAwYIEAAAAAAGCAAAAAGgQACAAADxSgwAICCAAAAgCMAiDSCAAAAAAgAAAICAEAAAgIEBIAAQAAQAAEwAAIgAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <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;6-thioxocyclohexa-2,4-diene-1-carboxylate

> <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;6-sulfanylidene-1-cyclohexa-2,4-dienecarboxylate

> <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;6-sulfanylidenecyclohexa-2,4-diene-1-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-ol;6-sulfanylidenecyclohexa-2,4-diene-1-carboxylate

> <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;6-thioxocyclohexa-2,4-diene-1-carboxylate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O.C7H6O2S/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;8-7(9)5-3-1-2-4-6(5)10/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3;1-5H,(H,8,9)/p-1/t19-,21+,22+,23-,24+,25+,26+,27-;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
DCNJNLJAKRCCOQ-KPNWGBFJSA-M

> <PUBCHEM_EXACT_MASS>
539.356

> <PUBCHEM_MOLECULAR_FORMULA>
C34H51O3S-

> <PUBCHEM_MOLECULAR_WEIGHT>
539.839

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C.C1=CC(C(=S)C=C1)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=C4[C@@]3(CC[C@@H](C4)O)C)C.C1=CC(C(=S)C=C1)C(=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
92.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
539.356

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <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>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  21  5
16  26  6
25  2  5
32  38  3
5  17  5
6  39  6
7  40  5
8  41  6
9  42  6

$$$$
86738766
  -OEChem-03101714322D

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   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
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    7.0776   12.9242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0776   11.3042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6746   10.4942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 24  1  1  1  0  0  0
  1 74  1  0  0  0  0
  2 37  1  0  0  0  0
  3 37  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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 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
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 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
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 15 23  1  0  0  0  0
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 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
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 26 73  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 29  1  0  0  0  0
 28 30  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 32  2  0  0  0  0
 31 33  1  0  0  0  0
 31 37  1  0  0  0  0
 32 34  1  0  0  0  0
 32 84  1  0  0  0  0
 33 35  2  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 36  1  0  0  0  0
 35 87  1  0  0  0  0
 36 88  1  0  0  0  0
M  CHG  1   2  -1
M  END
> <PUBCHEM_COMPOUND_CID>
86738766

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
689

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMEAAAAAAGCBAAAAGgAACAAADxSgmAIyCIAAAgCIAiDSCAACAAAkAAAIiAEACMgINjKAFRCAcQAkwAEIiYeIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <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;benzoate

> <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;benzoate

> <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;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-ol;benzoate

> <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;benzoate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O.C7H6O2/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;8-7(9)6-4-2-1-3-5-6/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3;1-5H,(H,8,9)/p-1/t19-,21+,22+,23-,24+,25+,26+,27-;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
QZSGKWUUYYJMJI-KPNWGBFJSA-M

> <PUBCHEM_EXACT_MASS>
507.384

> <PUBCHEM_MOLECULAR_FORMULA>
C34H51O3-

> <PUBCHEM_MOLECULAR_WEIGHT>
507.779

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C.C1=CC=C(C=C1)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=C4[C@@]3(CC[C@@H](C4)O)C)C.C1=CC=C(C=C1)C(=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
60.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
507.384

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
24  1  5
10  20  5
15  25  6
31  32  8
31  33  8
32  34  8
33  35  8
34  36  8
35  36  8
4  16  5
5  38  6
6  39  5
7  40  6
8  41  6

$$$$
86738765
  -OEChem-03101714322D

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    0.0000    7.0980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1781   12.9455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8704   13.0066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3492   13.7411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6147   14.2199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6347   13.7372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2421    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2421    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8392    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 34  2  0  0  0  0
  2 36  2  0  0  0  0
 26  3  1  1  0  0  0
  3 76  1  0  0  0  0
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 24 67  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 83  1  0  0  0  0
 32 84  1  0  0  0  0
 32 85  1  0  0  0  0
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 36 38  1  0  0  0  0
 37 38  2  0  0  0  0
 37 87  1  0  0  0  0
 38 88  1  0  0  0  0
M  CHG  1   4  -1
M  END
> <PUBCHEM_COMPOUND_CID>
86738765

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
885

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MABgAAAAAAAAAAAAAAAAAYAAAAAwYIEAAAAAAGCAAAAAGgQACAAADxSgwAICCAAAAgCMAiDSCAAAAAAgAAAICAEAAEgIFBIAAQAAUAAEwAAIgYOIwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <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;5,6-dithioxocyclohexa-1,3-diene-1-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
5,6-bis(sulfanylidene)-1-cyclohexa-1,3-dienecarboxylate;(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-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>
5,6-bis(sulfanylidene)cyclohexa-1,3-diene-1-carboxylate;(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-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>
5,6-bis(sulfanylidene)cyclohexa-1,3-diene-1-carboxylate;(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-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;5,6-dithioxocyclohexa-1,3-diene-1-carboxylate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O.C7H4O2S2/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;8-7(9)4-2-1-3-5(10)6(4)11/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3;1-3H,(H,8,9)/p-1/t19-,21+,22+,23-,24+,25+,26+,27-;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
GBYBLAIQVIJQHZ-KPNWGBFJSA-M

> <PUBCHEM_EXACT_MASS>
569.312

> <PUBCHEM_MOLECULAR_FORMULA>
C34H49O3S2-

> <PUBCHEM_MOLECULAR_WEIGHT>
569.883

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C.C1=CC(=S)C(=S)C(=C1)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=C4[C@@]3(CC[C@@H](C4)O)C)C.C1=CC(=S)C(=S)C(=C1)C(=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
125

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
569.312

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  43  6
12  22  5
17  27  6
26  3  5
6  18  5
7  40  6
8  41  5
9  42  6

$$$$
86738764
  -OEChem-03101714322D

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 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 75  1  0  0  0  0
 27 76  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  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 32  2  0  0  0  0
 31 33  1  0  0  0  0
 31 37  1  0  0  0  0
 32 34  1  0  0  0  0
 32 84  1  0  0  0  0
 33 35  2  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 36  1  0  0  0  0
 35 87  1  0  0  0  0
 36 88  1  0  0  0  0
M  CHG  1   2  -1
M  END
> <PUBCHEM_COMPOUND_CID>
86738764

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
689

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MABAAAAAAAAAAAAAAAAAAYAAAAAwYMEAAAAAAGCBAAAAGgQAAAAADwCE2ACyCIAAAASIAiDSCAACAAAkAAAIiAEACMgIJjKAFRCAMQAkwAEIiYeIyOCPgAAAAAAAAACgAAQAACAAAQAACAAAAA==

> <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-thiol;benzoate

> <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-thiol;benzoate

> <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-thiol;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]phenanthrene-3-thiol;benzoate

> <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-thiol;benzoate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46S.C7H6O2/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;8-7(9)6-4-2-1-3-5-6/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3;1-5H,(H,8,9)/p-1/t19-,21+,22+,23-,24+,25+,26+,27-;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
RBBWOBOFUJYECX-KPNWGBFJSA-M

> <PUBCHEM_EXACT_MASS>
523.361

> <PUBCHEM_MOLECULAR_FORMULA>
C34H51O2S-

> <PUBCHEM_MOLECULAR_WEIGHT>
523.84

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)S)C)C.C1=CC=C(C=C1)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=C4[C@@]3(CC[C@@H](C4)S)C)C.C1=CC=C(C=C1)C(=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
41.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
523.361

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
24  1  5
10  20  5
15  25  6
31  32  8
31  33  8
32  34  8
33  35  8
34  36  8
35  36  8
4  16  5
5  38  6
6  39  5
7  40  6
8  41  6

$$$$
86738763
  -OEChem-03101714322D

 80 82  0     1  0  0  0  0  0999 V2000
    6.9736    1.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    4.7918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3756    1.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.2416    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9288    7.8441    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9288    6.8441    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0628    6.3441    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1968    6.8441    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8750    8.1488    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0628    8.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2868    6.3372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8750    6.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1968    7.8441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4586    7.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0789    5.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1857    9.0993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9288    8.8441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2787    5.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3599    6.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1808    4.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2945    7.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3433    4.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4120    6.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1642    9.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4037    5.2884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5179    9.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4749   10.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4534   10.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7640   11.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7425   11.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0962   12.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1076    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2416    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0188    5.9988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8022    5.9248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9329    7.2691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7148    8.2807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4613    8.8190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6643    8.8190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6240    5.9724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4124    6.2301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9847    8.4267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5862    7.7364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9195    6.9294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9195    7.7588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2969    4.7222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6880    5.4181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5790    8.9715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5488    8.8441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9288    9.4641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3088    8.8441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7681    7.3680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9700    7.3834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1832    4.1548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9145    7.3324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2993    7.9572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6745    7.3420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9460    4.2699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7443    4.2730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075    6.9587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8004    6.2720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1848    8.6859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7780    9.2182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4025    4.6684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9793   10.2577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1038   10.3051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0564    9.4296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4543   10.8757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8610   10.3434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4739    9.8426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0672   10.3749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1781   10.9513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8704   11.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3492   11.7469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5577   12.5712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6821   12.6186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6147   12.2257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6347   11.7431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1076    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  2  0  0  0  0
 25  2  1  1  0  0  0
  2 70  1  0  0  0  0
  3 33  1  0  0  0  0
  4 33  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 34  1  6  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 35  1  1  0  0  0
  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
 10 13  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  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 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 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 20  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 24  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 25  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 25  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 24 27  1  0  0  0  0
 24 62  1  0  0  0  0
 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 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 71  1  0  0  0  0
 28 72  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  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 78  1  0  0  0  0
 31 76  1  0  0  0  0
 31 77  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
M  CHG  1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
86738763

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
644

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MABAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgQACAAADxSkwAKCCAAAAgCMAiDSCAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <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-thioxoacetate

> <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-sulfanylideneacetate

> <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-sulfanylideneacetate

> <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-sulfanylideneethanoate

> <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-thioxoacetate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O.C2H2O2S/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;3-2(4)1-5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3;1H,(H,3,4)/p-1/t19-,21+,22+,23-,24+,25+,26+,27-;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
BFUSQKYUOMYQIL-KPNWGBFJSA-M

> <PUBCHEM_EXACT_MASS>
475.325

> <PUBCHEM_MOLECULAR_FORMULA>
C29H47O3S-

> <PUBCHEM_MOLECULAR_WEIGHT>
475.752

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C.C(=S)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=C4[C@@]3(CC[C@@H](C4)O)C)C.C(=S)C(=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
92.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
475.325

> <PUBCHEM_TOTAL_CHARGE>
-1

> <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_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  21  5
16  26  6
25  2  5
5  17  5
6  34  6
7  35  5
8  36  6
9  37  6

$$$$
86738578
  -OEChem-03101714322D

101104  0     1  0  0  0  0  0999 V2000
   10.8450   -1.9462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1961   -0.9292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7169   -3.4428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.9226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4566   -5.4361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -0.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7232    0.6231    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5892    1.1231    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8571    1.1231    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5892    2.1231    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9472    0.6162    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9391   -0.4254    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5354    2.4278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8571    2.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7232    2.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7392   -0.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5354    0.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8412   -0.9462    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.1190    1.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0203    1.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0037   -0.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5892    3.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9548    1.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8461    3.3783    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0724    0.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0641   -0.4326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1782    4.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8246    3.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7130   -2.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1352    4.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3320   -0.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1138    4.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5848   -3.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4244    5.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -0.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5887   -4.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4029    5.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7566    6.4361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4605   -6.4361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4625    0.2038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6791    0.2779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5933    1.5481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9424   -1.2754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3751    2.5597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6451    2.7057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2466    2.0154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1217    3.0980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3246    3.0980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9573   -0.9988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3484   -0.3029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2844    0.2514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0728    0.5091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3049   -1.2572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5799    1.2084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5799    2.0378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4285    1.6470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6304    1.6624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6064   -1.4510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4047   -1.4480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2092    3.1231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5892    3.7431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9692    3.1231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5748    1.6114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9596    2.2362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3349    1.6210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2394    3.2505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8679    1.2377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4608    0.5510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0629   -1.0526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6397    4.5367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7642    4.5841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7168    3.7086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2386    3.1231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3240   -2.5481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9228   -1.8594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7212    4.9966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7324    0.0475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9353    0.0506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5278    4.2798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1958   -4.0448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7946   -3.3560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0003    0.0542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2033    0.0572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9777   -4.8342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3788   -5.5229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5308    5.2914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0096    6.0259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2751    6.5047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2180    6.8502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3425    6.8976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2951    6.0221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3317   -1.3893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1287   -1.3924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8405   -6.4385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4628   -7.0561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0804   -6.4337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -0.3711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -1.2171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -1.4473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 18  1  1  6  0  0  0
  1 29  1  0  0  0  0
 26  2  1  6  0  0  0
  2 31  1  0  0  0  0
  3 29  1  0  0  0  0
  3 33  1  0  0  0  0
  4 31  1  0  0  0  0
  4 35  1  0  0  0  0
  5 36  1  0  0  0  0
  5 40  1  0  0  0  0
  6 39  1  0  0  0  0
  6 41  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 42  1  1  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 43  1  6  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 44  1  6  0  0  0
 10 13  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 20  1  0  0  0  0
 11 23  1  1  0  0  0
 12 18  1  0  0  0  0
 12 21  1  0  0  0  0
 12 45  1  1  0  0  0
 13 19  1  0  0  0  0
 13 24  1  0  0  0  0
 13 46  1  6  0  0  0
 14 15  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 18  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 17 19  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
 20 25  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 62  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
 23 66  1  0  0  0  0
 23 67  1  0  0  0  0
 24 27  1  6  0  0  0
 24 28  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 72  1  0  0  0  0
 27 73  1  0  0  0  0
 27 74  1  0  0  0  0
 28 30  2  3  0  0  0
 28 75  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 78  1  0  0  0  0
 31 79  1  0  0  0  0
 31 80  1  0  0  0  0
 32 34  2  0  0  0  0
 32 81  1  0  0  0  0
 33 36  1  0  0  0  0
 33 82  1  0  0  0  0
 33 83  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  1  0  0  0  0
 35 84  1  0  0  0  0
 35 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 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 95  1  0  0  0  0
 40 96  1  0  0  0  0
 40 97  1  0  0  0  0
 40 98  1  0  0  0  0
 41 99  1  0  0  0  0
 41100  1  0  0  0  0
 41101  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
86738578

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
854

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDAAAAAGgAAAAAADxSggAMCCAAABACAAiBCAAAAAAAgAAAICAAAAAgZAAIAAQAgAAAEgAAOgAPAwPAPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3R,5R,6S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexa-2,4-dienyl]-3,6-bis(2-methoxyethoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene

> <PUBCHEM_IUPAC_CAS_NAME>
(3R,5R,6S,8S,9S,10R,13R,14S,17R)-3,6-bis(2-methoxyethoxymethoxy)-10,13-dimethyl-17-[(2R)-6-methylhepta-3,5-dien-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene

> <PUBCHEM_IUPAC_NAME>
(3R,5R,6S,8S,9S,10R,13R,14S,17R)-3,6-bis(2-methoxyethoxymethoxy)-10,13-dimethyl-17-[(2R)-6-methylhepta-3,5-dien-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3R,5R,6S,8S,9S,10R,13R,14S,17R)-3,6-bis(2-methoxyethoxymethoxy)-10,13-dimethyl-17-[(2R)-6-methylhepta-3,5-dien-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3R,5R,6S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexa-2,4-dienyl]-3,6-bis(2-methoxyethoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C35H60O6/c1-25(2)9-8-10-26(3)29-11-12-30-28-22-33(41-24-39-20-18-37-7)32-21-27(40-23-38-19-17-36-6)13-15-35(32,5)31(28)14-16-34(29,30)4/h8-10,26-33H,11-24H2,1-7H3/t26-,27-,28+,29-,30+,31+,32+,33+,34-,35-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ULSYXNVIWLGSFL-JZPYKHDGSA-N

> <PUBCHEM_XLOGP3_AA>
7.9

> <PUBCHEM_EXACT_MASS>
576.439

> <PUBCHEM_MOLECULAR_FORMULA>
C35H60O6

> <PUBCHEM_MOLECULAR_WEIGHT>
576.859

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

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

> <PUBCHEM_CACTVS_TPSA>
55.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
576.439

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <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>
18  1  6
10  22  5
11  23  5
12  45  5
13  46  6
26  2  6
24  27  6
28  30  1
7  42  5
8  43  6
9  44  6

$$$$
86737629
  -OEChem-03101714322D

122128  0     1  0  0  0  0  0999 V2000
   11.5281   -2.8941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4718   -1.3708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9212    0.1582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9212   -0.8418    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0552   -1.3418    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1892   -0.8418    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.8674    0.4630    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0552    0.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2792   -1.3486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.8674   -1.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
86737629

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1220

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMGDAAAAAGCBUAAAGgAAAAAAD1SgmAIyAIAABADAEiBCAAgCAAAgAAAIiAAACIgIJiKAMRiCMAAkwAEIqAeAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-3-(6-trityloxyhex-3-ynoxy)-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)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-[6-(triphenylmethyl)oxyhex-3-ynoxy]-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)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-(6-trityloxyhex-3-ynoxy)-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)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-[6-(triphenylmethyl)oxyhex-3-ynoxy]-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]-10,13-dimethyl-3-(6-trityloxyhex-3-ynoxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C52H68O2/c1-39(2)20-19-21-40(3)47-30-31-48-46-29-28-44-38-45(32-34-50(44,4)49(46)33-35-51(47,48)5)53-36-17-6-7-18-37-54-52(41-22-11-8-12-23-41,42-24-13-9-14-25-42)43-26-15-10-16-27-43/h8-16,22-28,39-40,45-49H,17-21,29-38H2,1-5H3/t40-,45+,46+,47-,48+,49+,50+,51-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VTTUVNZRTIIIOB-XXETWQPFSA-N

> <PUBCHEM_XLOGP3_AA>
14.6

> <PUBCHEM_EXACT_MASS>
724.522

> <PUBCHEM_MOLECULAR_FORMULA>
C52H68O2

> <PUBCHEM_MOLECULAR_WEIGHT>
725.114

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OCCC#CCCOC(C5=CC=CC=C5)(C6=CC=CC=C6)C7=CC=CC=C7)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)OCCC#CCCOC(C5=CC=CC=C5)(C6=CC=CC=C6)C7=CC=CC=C7)C)C

> <PUBCHEM_CACTVS_TPSA>
18.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
724.522

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
54

> <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
37  40  8
37  43  8
38  41  8
38  44  8
39  42  8
39  45  8
4  55  6
40  48  8
41  47  8
42  46  8
43  51  8
44  50  8
45  49  8
46  52  8
47  53  8
48  54  8
49  52  8
5  56  5
50  53  8
51  54  8
6  57  6
7  58  6
9  19  5

$$$$
86737628
  -OEChem-03101714322D

 89 92  0     1  0  0  0  0  0999 V2000
    8.5945   -3.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -2.1364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9876   -0.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9876   -1.6074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1215   -2.1074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2555   -1.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9338   -0.3027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1215   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3455   -2.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9338   -1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2555   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5174   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1376   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2444    0.6478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9876    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3375   -3.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4187   -1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2396   -3.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3532   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4021   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4708   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2229    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4624   -3.1631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5766    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5336    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5121    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7304   -3.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8228    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8624   -3.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8013    3.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1549    3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9984   -3.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1343   -2.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2702   -2.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -2.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0775   -2.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8609   -2.5267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9916   -1.1824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7735   -0.1708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5201    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7230    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6827   -2.4791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4712   -2.2214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0435   -0.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6449   -0.7151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9783   -1.5222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9783   -0.6927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3556   -3.7293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7467   -3.0334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4371    1.2371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6076    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9876    1.0126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3676    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8269   -1.0835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0288   -1.0682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2419   -4.2967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9732   -1.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3580   -0.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7332   -1.1095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0048   -4.1816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8030   -4.1785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2662   -1.4929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8591   -2.1795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2435    0.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8368    0.7667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4612   -3.7831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0381    1.8062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1625    1.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1151    0.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5130    2.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9198    1.8919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5327    1.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1259    1.9234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1307   -2.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3337   -2.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2368    2.4998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4621   -4.1265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2591   -4.1296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9291    2.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4080    3.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6734    3.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6164    4.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7409    4.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6935    3.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6705   -1.6697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8735   -1.6666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0019   -3.1132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7989   -3.1162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4443    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 35  1  0  0  0  0
  2 89  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 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 28  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 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
 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  3  0  0  0  0
 33 34  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
M  END
> <PUBCHEM_COMPOUND_CID>
86737628

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
798

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAABgDAEiBCAAgAAAAgAAAACAAAAAgAEAIAAQACQAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
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]hex-3-yn-1-ol

> <PUBCHEM_IUPAC_CAS_NAME>
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-hexyn-1-ol

> <PUBCHEM_IUPAC_NAME>
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]hex-3-yn-1-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
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]hex-3-yn-1-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
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]hex-3-yn-1-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C33H54O2/c1-24(2)11-10-12-25(3)29-15-16-30-28-14-13-26-23-27(35-22-9-7-6-8-21-34)17-19-32(26,4)31(28)18-20-33(29,30)5/h13,24-25,27-31,34H,8-12,14-23H2,1-5H3/t25-,27+,28+,29-,30+,31+,32+,33-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
AZYYKCWTFLZTRN-IJXDZZBXSA-N

> <PUBCHEM_XLOGP3_AA>
9.4

> <PUBCHEM_EXACT_MASS>
482.412

> <PUBCHEM_MOLECULAR_FORMULA>
C33H54O2

> <PUBCHEM_MOLECULAR_WEIGHT>
482.793

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OCCC#CCCO)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)OCCC#CCCO)C)C

> <PUBCHEM_CACTVS_TPSA>
29.5

> <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>
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

$$$$
86737627
  -OEChem-03101714322D

 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
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    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
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  4  5  1  0  0  0  0
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  4 32  1  6  0  0  0
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  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 34  1  6  0  0  0
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  7 14  1  0  0  0  0
  7 35  1  6  0  0  0
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  8 36  1  0  0  0  0
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 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
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 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
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 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

$$$$
86737626
  -OEChem-03101714322D

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M  END
> <PUBCHEM_COMPOUND_CID>
86737626

> <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>
AAADcfB4IAAAAgAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAgAAAADxSigAICAAAABACAAiBCAAAAAAAgAAAACAAAAAgAAAIAAQACAAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-3-(2-iodoethoxy)-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-iodoethoxy)-10,13-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-iodoethoxy)-10,13-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-iodanylethoxy)-10,13-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-(2-iodoethoxy)-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/C29H49IO/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>
MGTOHYJDJZKAPC-AXYOXNHISA-N

> <PUBCHEM_XLOGP3_AA>
10.2

> <PUBCHEM_EXACT_MASS>
540.283

> <PUBCHEM_MOLECULAR_FORMULA>
C29H49IO

> <PUBCHEM_MOLECULAR_WEIGHT>
540.614

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

> <PUBCHEM_CACTVS_TPSA>
9.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
540.283

> <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

$$$$
86737279
  -OEChem-03101714322D

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M  END
> <PUBCHEM_COMPOUND_CID>
86737279

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1790

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
14

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
28

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+PABAAAAAAAAAAAAAAAAAAYAAAAA0YIEAAAAAAGCAAAAAHgQQAAAADzzlwAaCCALABAiIAiHSGAIAAAAgABAACIFIAAgDABIggQQHAAAH1gC6AAP6+f+fgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (4S,5R,6R)-5-acetamido-4-acetoxy-2-[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]hexylsulfanyl]-6-[(1S,2R)-1,2,3-triacetoxypropyl]tetrahydropyran-2-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
(4S,5R,6R)-5-acetamido-4-acetyloxy-2-[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]hexylthio]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]-2-oxanecarboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME>
methyl (4S,5R,6R)-5-acetamido-4-acetyloxy-2-[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]hexylsulfanyl]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (4S,5R,6R)-5-acetamido-4-acetyloxy-2-[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]hexylsulfanyl]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4S,5R,6R)-5-acetamido-4-acetoxy-2-[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]hexylthio]-6-[(1S,2R)-1,2,3-triacetoxypropyl]tetrahydropyran-2-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C53H85NO13S/c1-32(2)17-16-18-33(3)42-21-22-43-41-20-19-39-29-40(23-25-51(39,9)44(41)24-26-52(42,43)10)62-27-14-12-13-15-28-68-53(50(60)61-11)30-45(64-36(6)57)47(54-34(4)55)49(67-53)48(66-38(8)59)46(65-37(7)58)31-63-35(5)56/h19,32-33,40-49H,12-18,20-31H2,1-11H3,(H,54,55)/t33-,40+,41+,42-,43+,44+,45+,46-,47-,48-,49-,51+,52-,53?/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GWFLZBWOOQLDLO-VIDBWXEJSA-N

> <PUBCHEM_XLOGP3_AA>
10.2

> <PUBCHEM_EXACT_MASS>
975.574

> <PUBCHEM_MOLECULAR_FORMULA>
C53H85NO13S

> <PUBCHEM_MOLECULAR_WEIGHT>
976.317

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OCCCCCCSC5(CC(C(C(O5)C(C(COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C)OC(=O)C)C(=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)OCCCCCCSC5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C)OC(=O)C)C(=O)OC)C)C

> <PUBCHEM_CACTVS_TPSA>
204

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
975.574

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
68

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
53  15  5
16  28  5
17  69  6
18  70  5
19  71  6
36  2  5
20  72  6
22  32  5
27  37  6
52  4  6
49  54  3
51  128  5
55  6  6
56  8  6

$$$$
86737278
  -OEChem-03101714322D

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    5.6055   -2.6733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7989   -4.1162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 35  1  0  0  0  0
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 23  2  1  1  0  0  0
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 35 92  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
86737278

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
699

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8IABAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgQAAAAADxSkwAKCAAAABASAAiBCAAAAAAAgAAAACAAAAAgAAAIAAQACAAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
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]hexane-1-thiol

> <PUBCHEM_IUPAC_CAS_NAME>
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]-1-hexanethiol

> <PUBCHEM_IUPAC_NAME>
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]hexane-1-thiol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
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]hexane-1-thiol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
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]hexane-1-thiol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C33H58OS/c1-24(2)11-10-12-25(3)29-15-16-30-28-14-13-26-23-27(34-21-8-6-7-9-22-35)17-19-32(26,4)31(28)18-20-33(29,30)5/h13,24-25,27-31,35H,6-12,14-23H2,1-5H3/t25-,27+,28+,29-,30+,31+,32+,33-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FDQHCQDVKUEBPY-IJXDZZBXSA-N

> <PUBCHEM_XLOGP3_AA>
10.8

> <PUBCHEM_EXACT_MASS>
502.421

> <PUBCHEM_MOLECULAR_FORMULA>
C33H58OS

> <PUBCHEM_MOLECULAR_WEIGHT>
502.886

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

> <PUBCHEM_CACTVS_TPSA>
10.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
502.421

> <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>
14  24  6
23  2  5
3  15  5
4  36  6
5  37  5
6  38  6
7  39  6
9  19  5

$$$$
86667488
  -OEChem-03101714322D

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 16 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 23  1  0  0  0  0
 17 46  1  0  0  0  0
 18 24  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 26  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 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
 24 25  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 26 27  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 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 65  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 66  1  0  0  0  0
 30 67  1  0  0  0  0
 30 68  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>
86667488

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
768

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6MAAAAAAAAAAAAAAAAAAAAYAAAAAwQIAAAAAAAECQAAAAHgAEAAAADwyBgAICCAAQBACoAwDwCAAACAAgIAAACAEwAAgAABIAAAACAAAEgAAIAAOIyPCPgAAAAAAAAAAAAAAAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,3aR,9aS,11aR)-1-[(1S)-1,5-dimethylhexyl]-7-methoxyimino-9a,11a-dimethyl-1,2,3,3a,5a,6,8,9,10,11-decahydroindeno[4,5-c]isochromen-5-one

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,3aR,9aS,11aR)-7-methoxyimino-9a,11a-dimethyl-1-[(2S)-6-methylheptan-2-yl]-1,2,3,3a,5a,6,8,9,10,11-decahydroindeno[4,5-c][2]benzopyran-5-one

> <PUBCHEM_IUPAC_NAME>
(1R,3aR,9aS,11aR)-7-methoxyimino-9a,11a-dimethyl-1-[(2S)-6-methylheptan-2-yl]-1,2,3,3a,5a,6,8,9,10,11-decahydroindeno[4,5-c]isochromen-5-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,3aR,9aS,11aR)-7-methoxyimino-9a,11a-dimethyl-1-[(2S)-6-methylheptan-2-yl]-1,2,3,3a,5a,6,8,9,10,11-decahydroindeno[4,5-c]isochromen-5-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,3aR,9aS,11aR)-1-[(1S)-1,5-dimethylhexyl]-9a,11a-dimethyl-7-methyloximino-1,2,3,3a,5a,6,8,9,10,11-decahydroinden[4,5-c]isochromen-5-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H43NO3/c1-17(2)8-7-9-18(3)20-10-11-21-24-22(13-15-26(20,21)4)27(5)14-12-19(28-30-6)16-23(27)25(29)31-24/h17-18,20-21,23H,7-16H2,1-6H3/t18-,20+,21-,23?,26+,27+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QGEIOXQDZCMDIW-XKNFBWEASA-N

> <PUBCHEM_XLOGP3_AA>
6.8

> <PUBCHEM_EXACT_MASS>
429.324

> <PUBCHEM_MOLECULAR_FORMULA>
C27H43NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
429.645

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3=C2OC(=O)C4C3(CCC(=NOC)C4)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2OC(=O)C4[C@@]3(CCC(=NOC)C4)C)C

> <PUBCHEM_CACTVS_TPSA>
47.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
429.324

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  20  5
14  21  5
17  22  3
4  25  1
5  16  5
6  32  6
7  33  6

$$$$
86667487
  -OEChem-03101714322D

 71 74  0     1  0  0  0  0  0999 V2000
    7.9453   -2.6634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0512   -4.1911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -2.6709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -3.1742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7953   -0.1219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7953   -1.1219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7415    0.1828    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9293    0.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7415   -1.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3251   -0.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9293   -1.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0632   -1.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0522    1.1334    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1532   -1.6287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0632   -0.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7953    0.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1452   -2.6703    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2264   -1.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0307    1.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3843    1.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1610   -0.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2098   -3.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0473   -3.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2785   -1.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2702   -2.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3414    2.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3199    2.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6305    3.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6090    3.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9627    4.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8852   -1.9671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5812    0.3147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3278    0.8531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5308    0.8531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4905   -1.9935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2789   -1.7358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7860   -1.0366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7860   -0.2072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2448    1.7227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8512    0.4607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4527   -0.2296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4153    0.8781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7953    1.4981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1753    0.8781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1476   -3.2903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6346   -0.5980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8365   -0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0513    0.7199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6445    1.2522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8458    2.2917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9703    2.3391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    1.4636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7809   -0.6335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1657   -0.0088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5410   -0.6240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8125   -3.6960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6108   -3.6930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0740   -1.0073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6669   -1.6940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3208    2.9098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7275    2.3774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3404    1.8767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9337    2.4090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0238    3.3190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4241    4.6052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5486    4.6526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5012    3.7771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7369    3.0464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2157    3.7809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4812    4.2597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 23  1  0  0  0  0
  2 23  2  0  0  0  0
  3  4  1  0  0  0  0
  3 71  1  0  0  0  0
  4 25  2  3  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  1  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 31  1  6  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 32  1  6  0  0  0
  8 15  1  0  0  0  0
  8 33  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 12  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  1  0  0  0
 13 39  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 21  1  1  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 45  1  0  0  0  0
 18 24  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 26  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
 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
 24 25  1  0  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
 26 27  1  0  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
 27 28  1  0  0  0  0
 27 62  1  0  0  0  0
 27 63  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 64  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
 30 65  1  0  0  0  0
 30 66  1  0  0  0  0
 30 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
86667487

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
753

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6MAAAAAAAAAAAAAAAAAAAAYAAAAAwQIAAAAAAAECQAAAAHgAECAAADwyBgAACCAAQBACoAwDwCAAACAAgIAAACAEwAAgAABIAAAACAAAEgAAIAAOIyPCPgAAAAAAAAAAAAAAAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,3aR,9aS,11aR)-1-[(1S)-1,5-dimethylhexyl]-7-hydroxyimino-9a,11a-dimethyl-1,2,3,3a,5a,6,8,9,10,11-decahydroindeno[4,5-c]isochromen-5-one

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,3aR,9aS,11aR)-7-hydroxyimino-9a,11a-dimethyl-1-[(2S)-6-methylheptan-2-yl]-1,2,3,3a,5a,6,8,9,10,11-decahydroindeno[4,5-c][2]benzopyran-5-one

> <PUBCHEM_IUPAC_NAME>
(1R,3aR,9aS,11aR)-7-hydroxyimino-9a,11a-dimethyl-1-[(2S)-6-methylheptan-2-yl]-1,2,3,3a,5a,6,8,9,10,11-decahydroindeno[4,5-c]isochromen-5-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,3aR,9aS,11aR)-7-hydroxyimino-9a,11a-dimethyl-1-[(2S)-6-methylheptan-2-yl]-1,2,3,3a,5a,6,8,9,10,11-decahydroindeno[4,5-c]isochromen-5-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,3aR,9aS,11aR)-1-[(1S)-1,5-dimethylhexyl]-7-hydroximino-9a,11a-dimethyl-1,2,3,3a,5a,6,8,9,10,11-decahydroinden[4,5-c]isochromen-5-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H41NO3/c1-16(2)7-6-8-17(3)19-9-10-20-23-21(12-14-25(19,20)4)26(5)13-11-18(27-29)15-22(26)24(28)30-23/h16-17,19-20,22,29H,6-15H2,1-5H3/t17-,19+,20-,22?,25+,26+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JHGGERSQHFYTIL-YDZBGSMTSA-N

> <PUBCHEM_XLOGP3_AA>
6.5

> <PUBCHEM_EXACT_MASS>
415.309

> <PUBCHEM_MOLECULAR_FORMULA>
C26H41NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
415.618

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3=C2OC(=O)C4C3(CCC(=NO)C4)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2OC(=O)C4[C@@]3(CCC(=NO)C4)C)C

> <PUBCHEM_CACTVS_TPSA>
58.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
415.309

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
8

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  20  5
14  21  5
17  22  3
4  25  1
5  16  5
6  31  6
7  32  6

$$$$
86290138
  -OEChem-03101714322D

155161  0     1  0  0  0  0  0999 V2000
   13.0532   -3.3173    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   25.0670    9.7383    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.3880    5.7304    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   21.0989    4.5737    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    2.5357  -11.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4104   -5.0121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9637   -0.2595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3977    6.4230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5655    8.8731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 72 75  1  0  0  0  0
 72 76  1  0  0  0  0
 73140  1  0  0  0  0
 73141  1  0  0  0  0
 75142  1  0  0  0  0
 75143  1  0  0  0  0
 75144  1  0  0  0  0
 76145  1  0  0  0  0
 76146  1  0  0  0  0
 76147  1  0  0  0  0
 77150  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
86290138

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
2270

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
23

> <PUBCHEM_CACTVS_HBOND_DONOR>
10

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
26

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/vgNAAAAAAAAAAAAAAAAAAeJEAAA8YIEAAAAAAHiB+AAAHgQQCCAADxzl1waH8L/MFxioQydzdIKAgC0xELABWKFoVBiDWBpgyUAeRAgP1gL7ACP6+PKPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl] (2S,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-heptanethioate

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,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-methylheptanethioic acid S-[2-[[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethyl-1-oxobutyl]amino]-1-oxopropyl]amino]ethyl] ester

> <PUBCHEM_IUPAC_NAME>
S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (2S,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-methylheptanethioate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] (2S,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-heptanethioate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,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-heptanethioic acid S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-adenin-9-yl-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C48H78N7O18P3S/c1-27(32-12-13-33-31-11-10-29-22-30(56)14-17-47(29,5)34(31)15-18-48(32,33)6)8-7-9-28(2)45(61)77-21-20-50-36(57)16-19-51-43(60)40(59)46(3,4)24-70-76(67,68)73-75(65,66)69-23-35-39(72-74(62,63)64)38(58)44(71-35)55-26-54-37-41(49)52-25-53-42(37)55/h10,25-28,30-35,38-40,44,56,58-59H,7-9,11-24H2,1-6H3,(H,50,57)(H,51,60)(H,65,66)(H,67,68)(H2,49,52,53)(H2,62,63,64)/t27-,28+,30+,31+,32-,33+,34+,35-,38-,39-,40+,44-,47+,48-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZTTWNLYNWGRGDZ-DYKZFCTDSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
1165.434

> <PUBCHEM_MOLECULAR_FORMULA>
C48H78N7O18P3S

> <PUBCHEM_MOLECULAR_WEIGHT>
1166.164

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCCC(C)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)C4CCC5C4(CCC6C5CC=C7C6(CCC(C7)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCC[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5CC=C7[C@@]6(CC[C@@H](C7)O)C)C

> <PUBCHEM_CACTVS_TPSA>
409

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
1165.434

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
77

> <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>
12

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
63  10  5
70  15  5
65  25  6
25  68  8
25  69  8
26  69  8
26  71  8
27  68  8
27  77  8
28  74  8
28  77  8
30  42  5
31  78  6
32  79  5
33  80  6
34  81  6
36  46  5
41  51  6
50  5  5
54  55  6
64  66  6
68  71  8
71  74  8
62  9  5

$$$$
86290137
  -OEChem-03101714322D

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   25.4026    8.7944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8372    8.7479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4942    6.7635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.7471    7.5796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6567    7.7756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0634    7.2432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3133    0.1664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.5382    9.5007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.9651    5.3497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7951    1.9125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7891    4.3054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1959    3.7730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2570    1.8352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0389    2.2319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6422    3.0138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7411    3.6352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9592    3.2384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3559    2.4565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.3332    9.1673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4629    1.1682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   31.0628    6.4301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   30.3415    5.6345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 56  1  0  0  0  0
  1 57  1  0  0  0  0
  2  9  1  0  0  0  0
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  3 20  2  0  0  0  0
  4 14  1  0  0  0  0
  4 18  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  2  0  0  0  0
 50  5  1  1  0  0  0
  5114  1  0  0  0  0
  6 56  2  0  0  0  0
  7 59  2  0  0  0  0
  8 64  1  0  0  0  0
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 62  9  1  1  0  0  0
 63 10  1  1  0  0  0
 10137  1  0  0  0  0
 11 66  1  0  0  0  0
 12 68  2  0  0  0  0
 71 13  1  1  0  0  0
 13149  1  0  0  0  0
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 50108  1  0  0  0  0
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 51110  1  0  0  0  0
 51111  1  0  0  0  0
 52 53  1  0  0  0  0
 52112  1  0  0  0  0
 52113  1  0  0  0  0
 53 54  1  0  0  0  0
 53115  1  0  0  0  0
 53116  1  0  0  0  0
 54 55  1  6  0  0  0
 54 56  1  0  0  0  0
 54117  1  0  0  0  0
 55118  1  0  0  0  0
 55119  1  0  0  0  0
 55120  1  0  0  0  0
 57 58  1  0  0  0  0
 57121  1  0  0  0  0
 57122  1  0  0  0  0
 58123  1  0  0  0  0
 58124  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60126  1  0  0  0  0
 60127  1  0  0  0  0
 61128  1  0  0  0  0
 61129  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
 62130  1  0  0  0  0
 63 65  1  0  0  0  0
 63131  1  0  0  0  0
 64 66  1  6  0  0  0
 64132  1  0  0  0  0
 65133  1  0  0  0  0
 66134  1  0  0  0  0
 66135  1  0  0  0  0
 67 70  1  0  0  0  0
 68 71  1  0  0  0  0
 69138  1  0  0  0  0
 70 73  2  0  0  0  0
 71 72  1  0  0  0  0
 71139  1  0  0  0  0
 72 74  1  0  0  0  0
 72 75  1  0  0  0  0
 72 76  1  0  0  0  0
 74140  1  0  0  0  0
 74141  1  0  0  0  0
 75142  1  0  0  0  0
 75143  1  0  0  0  0
 75144  1  0  0  0  0
 76145  1  0  0  0  0
 76146  1  0  0  0  0
 76147  1  0  0  0  0
 77148  1  0  0  0  0
M  CHG  4  15  -1  16  -1  19  -1  21  -1
M  END
> <PUBCHEM_COMPOUND_CID>
86290137

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
2240

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
23

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
25

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/vgNAAAAAAAAAAAAAAAAAAeJEAAA8YIEAAAAAAHiB+AAAHgQQCCAADxzl1waH8L/MFxioQydzdIKAgC0xELABWKFoVBiDWBpgyUAeRAgP1gL7ACP6+PKPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-[(2S,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-heptanoyl]sulfanylethylamino]-3-oxo-propyl]amino]-2,2-dimethyl-4-oxo-butoxy]-oxido-phosphoryl]oxy-oxido-phosphoryl]oxymethyl]tetrahydrofuran-3-yl] phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-[[(2S,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-1-oxoheptyl]thio]ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-3-oxolanyl] phosphate

> <PUBCHEM_IUPAC_NAME>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-[(2S,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-methylheptanoyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[(2S,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-heptanoyl]sulfanylethylamino]-3-oxidanylidene-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butoxy]-oxidanidyl-phosphoryl]oxy-oxidanidyl-phosphoryl]oxymethyl]-4-oxidanyl-oxolan-3-yl] phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2R,3S,4R,5R)-5-adenin-9-yl-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-[[(2S,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-heptanoyl]thio]ethylamino]-3-keto-propyl]amino]-4-keto-2,2-dimethyl-butoxy]-oxido-phosphoryl]oxy-oxido-phosphoryl]oxymethyl]tetrahydrofuran-3-yl] phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C48H78N7O18P3S/c1-27(32-12-13-33-31-11-10-29-22-30(56)14-17-47(29,5)34(31)15-18-48(32,33)6)8-7-9-28(2)45(61)77-21-20-50-36(57)16-19-51-43(60)40(59)46(3,4)24-70-76(67,68)73-75(65,66)69-23-35-39(72-74(62,63)64)38(58)44(71-35)55-26-54-37-41(49)52-25-53-42(37)55/h10,25-28,30-35,38-40,44,56,58-59H,7-9,11-24H2,1-6H3,(H,50,57)(H,51,60)(H,65,66)(H,67,68)(H2,49,52,53)(H2,62,63,64)/p-4/t27-,28+,30+,31+,32-,33+,34+,35-,38-,39-,40+,44-,47+,48-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZTTWNLYNWGRGDZ-DYKZFCTDSA-J

> <PUBCHEM_XLOGP3_AA>
1.3

> <PUBCHEM_EXACT_MASS>
1161.402

> <PUBCHEM_MOLECULAR_FORMULA>
C48H74N7O18P3S-4

> <PUBCHEM_MOLECULAR_WEIGHT>
1162.132

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCCC(C)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)([O-])[O-])O)C4CCC5C4(CCC6C5CC=C7C6(CCC(C7)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCC[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)([O-])[O-])O)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5CC=C7[C@@]6(CC[C@@H](C7)O)C)C

> <PUBCHEM_CACTVS_TPSA>
421

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
1161.402

> <PUBCHEM_TOTAL_CHARGE>
-4

> <PUBCHEM_HEAVY_ATOM_COUNT>
77

> <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>
12

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
63  10  5
71  13  5
65  25  6
25  67  8
25  69  8
26  69  8
26  70  8
27  67  8
27  77  8
28  73  8
28  77  8
30  42  5
31  78  6
32  79  5
33  80  6
34  81  6
36  46  5
41  51  6
50  5  5
54  55  6
64  66  6
67  70  8
70  73  8
62  9  5

$$$$
85039616
  -OEChem-03101714322D

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    3.7359   -2.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
   10.9393   -1.5044    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
    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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    5.4763   -1.6704    0.0000 C   0  0  0  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
    6.4076   -3.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4679   -2.7554    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
   14.8068    3.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -3.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3713   -2.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646   -4.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0587   -1.8162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5518    0.2012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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   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
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 33 80  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
85039616

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
764

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6IAgAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAHBAEAEAADwiBAABCAAAQAAGgAyBiAAAAAAAgAAAACAAwABgAAAIAAQAAAAAAgAAIAAMAgMAPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
17-(1,5-dimethylhexyl)-10,13-dimethyl-N-trimethylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[17-(1,5-dimethylhexyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]-trimethylsilyloxy-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H53NOSi/c1-21(2)10-9-11-22(3)26-14-15-27-25-13-12-23-20-24(31-32-33(6,7)8)16-18-29(23,4)28(25)17-19-30(26,27)5/h20-22,25-28H,9-19H2,1-8H3

> <PUBCHEM_IUPAC_INCHIKEY>
LOBRXLLSZXTIHV-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
471.39

> <PUBCHEM_MOLECULAR_FORMULA>
C30H53NOSi

> <PUBCHEM_MOLECULAR_WEIGHT>
471.845

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4=CC(=NO[Si](C)(C)C)CCC34C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4=CC(=NO[Si](C)(C)C)CCC34C)C

> <PUBCHEM_CACTVS_TPSA>
21.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
471.39

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
7

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  20  3
15  23  3
3  25  1
4  16  3
5  10  3
6  14  3
7  12  3
8  13  3

$$$$
85039615
  -OEChem-03101714322D

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 12 44  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 18  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  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
 16 52  1  0  0  0  0
 17 18  1  0  0  0  0
 17 24  2  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 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 26  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
 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 25  1  0  0  0  0
 24 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 30  1  0  0  0  0
 28 31  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 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 87  1  0  0  0  0
 32 88  1  0  0  0  0
 32 89  1  0  0  0  0
 33 84  1  0  0  0  0
 33 85  1  0  0  0  0
 33 86  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
M  END
> <PUBCHEM_COMPOUND_CID>
85039615

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
794

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6IAgAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAHBAEAEAADwiBAABCAAAQAAGgAyBiAAAAAAAgAAAACAAwABgAAAIAAQAAAAAAgAAIAAMAgMAPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
10,13-dimethyl-17-(1,4,5-trimethylhexyl)-N-trimethylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine

> <PUBCHEM_IUPAC_CAS_NAME>
17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-N-trimethylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine

> <PUBCHEM_IUPAC_NAME>
17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-N-trimethylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-N-trimethylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[10,13-dimethyl-17-(1,4,5-trimethylhexyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]-trimethylsilyloxy-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C31H55NOSi/c1-21(2)22(3)10-11-23(4)27-14-15-28-26-13-12-24-20-25(32-33-34(7,8)9)16-18-30(24,5)29(26)17-19-31(27,28)6/h20-23,26-29H,10-19H2,1-9H3

> <PUBCHEM_IUPAC_INCHIKEY>
BAYSVJISKLMRMP-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
485.405

> <PUBCHEM_MOLECULAR_FORMULA>
C31H55NOSi

> <PUBCHEM_MOLECULAR_WEIGHT>
485.872

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2CCC4=CC(=NO[Si](C)(C)C)CCC34C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2CCC4=CC(=NO[Si](C)(C)C)CCC34C)C

> <PUBCHEM_CACTVS_TPSA>
21.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
485.405

> <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>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  20  3
15  22  3
27  29  3
3  25  1
4  16  3
5  10  3
6  14  3
7  12  3
8  13  3

$$$$
85039613
  -OEChem-03101714322D

 92 95  0     1  0  0  0  0  0999 V2000
    2.8680   -3.2454    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    3.7359   -2.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -3.2520    0.0000 N   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
   10.9393   -1.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5229   -0.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2500    1.0555    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    5.4679   -2.7554    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  3  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
   14.1855    1.6742    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
   15.1640    1.8804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5518    0.2012    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
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   10.1206    1.3858    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
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   12.7464    4.5748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9346    2.9686    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
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   15.7706    2.0083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0361    2.4871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -3.2039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -4.0500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0634   -1.8393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8332   -2.6854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6725   -4.6514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9027   -3.8054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -4.2802    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
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  2  3  1  0  0  0  0
  3 25  2  3  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 10  1  0  0  0  0
  5 36  1  0  0  0  0
  6  7  1  0  0  0  0
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  7 12  1  0  0  0  0
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  8 15  1  0  0  0  0
  8 39  1  0  0  0  0
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  9 40  1  0  0  0  0
  9 41  1  0  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 17  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  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 18  1  0  0  0  0
 14 48  1  0  0  0  0
 14 49  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  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
 16 53  1  0  0  0  0
 17 18  1  0  0  0  0
 17 24  2  0  0  0  0
 18 54  1  0  0  0  0
 18 55  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
 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 63  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 25  1  0  0  0  0
 24 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 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
 29 73  1  0  0  0  0
 29 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 81  1  0  0  0  0
 32 82  1  0  0  0  0
 32 83  1  0  0  0  0
 33 84  1  0  0  0  0
 33 85  1  0  0  0  0
 33 92  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>
85039613

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
809

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+IAgAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAHBAEAEAADwiBAABCAAAQAAGgAyBiAAAAAAAgAAAACAAwABgAAAIAAQAAAAAAgAAIAAMAgMAPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
17-(4-ethyl-1,5-dimethyl-hexyl)-10,13-dimethyl-N-trimethylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine

> <PUBCHEM_IUPAC_CAS_NAME>
17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-N-trimethylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine

> <PUBCHEM_IUPAC_NAME>
17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-N-trimethylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
17-(5-ethyl-6-methyl-heptan-2-yl)-10,13-dimethyl-N-trimethylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[17-(4-ethyl-1,5-dimethyl-hexyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]-trimethylsilyloxy-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C32H57NOSi/c1-10-24(22(2)3)12-11-23(4)28-15-16-29-27-14-13-25-21-26(33-34-35(7,8)9)17-19-31(25,5)30(27)18-20-32(28,29)6/h21-24,27-30H,10-20H2,1-9H3

> <PUBCHEM_IUPAC_INCHIKEY>
VLCYZMCHAIOPKM-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
499.421

> <PUBCHEM_MOLECULAR_FORMULA>
C32H57NOSi

> <PUBCHEM_MOLECULAR_WEIGHT>
499.899

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(CCC(C)C1CCC2C1(CCC3C2CCC4=CC(=NO[Si](C)(C)C)CCC34C)C)C(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(CCC(C)C1CCC2C1(CCC3C2CCC4=CC(=NO[Si](C)(C)C)CCC34C)C)C(C)C

> <PUBCHEM_CACTVS_TPSA>
21.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
499.421

> <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>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  20  3
15  22  3
27  29  3
3  25  1
4  16  3
5  10  3
6  14  3
7  12  3
8  13  3

$$$$
73011513
  -OEChem-03101714322D

 74 77  0     1  0  0  0  0  0999 V2000
    6.5271    1.1692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4149   -3.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.3308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -1.3308    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -1.8308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -1.3308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393   -0.0261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    0.1692    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.3393   -1.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -1.8376    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6610   -0.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229   -0.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -2.8723    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.6500    0.9244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931    0.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -2.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -3.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -1.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587   -0.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    1.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9821    1.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -1.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -3.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9391    2.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9176    2.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2283    3.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2068    3.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5605    3.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -2.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -2.2501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972   -0.9058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1790    0.1058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9901    0.4792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -2.2024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.9448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    0.2518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504   -0.4385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -1.2455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.4161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5491   -3.4923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0433    0.7966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    0.6692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.2892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    0.6692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -3.8760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -3.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324   -0.8069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343   -0.7915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787   -0.8425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635   -0.2177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388   -0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6490    0.5110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2423    1.0433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9901    1.4792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4436    2.0828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5681    2.1302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5207    1.2547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -1.2162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -1.9029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -4.0490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4220   -3.9822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9186    2.7008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3253    2.1685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9382    1.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5315    2.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4209    3.8272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3347    2.8375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8135    3.5720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0790    4.0508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0219    4.3963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1464    4.4437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0990    3.5682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 56  1  0  0  0  0
  2 14  1  0  0  0  0
  2 63  1  0  0  0  0
  3 25  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 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
 10 13  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 17  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  1  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 18  1  0  0  0  0
 14 42  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  6  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 18  1  0  0  0  0
 17 24  2  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 23  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 26  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  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 25  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 24 25  1  0  0  0  0
 24 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 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 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
M  END
> <PUBCHEM_COMPOUND_CID>
73011513

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
696

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAEgAEBIAAQAAQAAEwAAIAQOI6PSPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H44O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h13,16-17,20-25,29-30H,6-12,14-15H2,1-5H3/t17-,20-,21+,22+,23?,24?,25+,26+,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UQPYXHJTHPHOMM-XSDVZAHJSA-N

> <PUBCHEM_XLOGP3_AA>
6

> <PUBCHEM_EXACT_MASS>
416.329

> <PUBCHEM_MOLECULAR_FORMULA>
C27H44O3

> <PUBCHEM_MOLECULAR_WEIGHT>
416.646

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(C(CC3C2C(CC4=CC(=O)CCC34C)O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(C(C[C@H]3[C@H]2C(CC4=CC(=O)CC[C@]34C)O)O)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>
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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
9  1  3
11  20  5
15  22  6
14  2  3
4  16  5
5  31  6
6  32  5
7  33  6
8  34  6

$$$$
71748841
  -OEChem-03101714322D

 73 76  0     1  0  0  0  0  0999 V2000
    7.4149   -3.7997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.8205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.7682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -1.7682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -2.2682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -1.7682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393   -0.4635    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -0.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -2.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -2.2751    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6610   -0.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229   -1.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -3.3097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6500    0.4870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931    0.2318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -3.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -3.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -1.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587   -1.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    0.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9821    1.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -2.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -3.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -3.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9391    1.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9176    1.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2283    2.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1951    3.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1788    2.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -2.6134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -2.6875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972   -1.3432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1790   -0.3316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    0.2067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    0.2067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -2.6398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -2.3822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3838   -0.8535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5491   -3.9297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0433    0.3592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3787   -1.2799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635   -0.6551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388   -1.2703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6490    0.0736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2423    0.6059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4436    1.6454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5681    1.6928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5207    0.8173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -1.6536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -2.3403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -4.4864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4220   -4.4196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9186    2.2634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3253    1.7311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9382    1.2303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5315    1.7626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6390    2.9931    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   11.1746    4.4196    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   11.8148    3.8205    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   10.5755    3.7794    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   12.7681    2.2972    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   11.9862    1.9005    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   12.5614    2.9778    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  1  0  0  0
  1 62  1  0  0  0  0
  2 24  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 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 18  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 17  1  0  0  0  0
 13 42  1  0  0  0  0
 14 20  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 17  1  0  0  0  0
 16 23  2  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 22  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 25  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
 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 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 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>
71748841

> <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>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAEgAEBIAAQAAQAAEwAAIAQOIyPCPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(7S,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-[(1R)-5,6,6,6-tetradeuterio-1-methyl-5-(trideuteriomethyl)hexyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-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/h15,17-18,21-25,29H,6-14,16H2,1-5H3/t18-,21-,22+,23+,24+,25+,26+,27-/m1/s1/i1D3,2D3,17D

> <PUBCHEM_IUPAC_INCHIKEY>
IOIZWEJGGCZDOL-QGKJYSNLSA-N

> <PUBCHEM_XLOGP3_AA>
7.3

> <PUBCHEM_EXACT_MASS>
407.378

> <PUBCHEM_MOLECULAR_FORMULA>
C27H44O2

> <PUBCHEM_MOLECULAR_WEIGHT>
407.69

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2C(CC4=CC(=O)CCC34C)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](CC4=CC(=O)CC[C@]34C)O)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>
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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  1  5
10  19  5
14  21  6
3  15  5
4  30  6
5  31  5
6  32  6
7  33  6

$$$$
71446691
  -OEChem-03101714322D

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 16 50  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  6  0  0  0
 17 51  1  0  0  0  0
 18 21  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 21  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 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
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 24 25  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 68  1  0  0  0  0
 25 69  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  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 73  1  0  0  0  0
 28 74  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71446691

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
581

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDAAAAAGgAACAAADxSggAICAAAAAgCAAgBCAAAAAAAgAAAAAAAAAAgAEAIAAQAAQAAEgAAAAAGAwPAPgAAAAAAAAADAAAYAACAAAQAACAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-6-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(1R)-1,5-dimethylhex-5-enyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-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/h19-25,28H,1,6-17H2,2-5H3/t19-,20+,21+,22+,23-,24+,25+,26+,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RWHKYCDNDDPMGB-QCYZZNICSA-N

> <PUBCHEM_XLOGP3_AA>
9.2

> <PUBCHEM_EXACT_MASS>
386.355

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O

> <PUBCHEM_MOLECULAR_WEIGHT>
386.664

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCCC(=C)C)C1CCC2C1(CCC3C2CCC4C3(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[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>
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
17  23  6
2  16  5
3  29  6
4  30  5
5  31  6
6  19  5
7  32  6
9  35  6

$$$$
71332591
  -OEChem-03101714322D

 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
    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   -0.1074    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
    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
    7.0789   -3.1489    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
    6.1808   -3.6767    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
    7.9288    0.3926    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
    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
    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
    5.2811   -3.7759    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
    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
    9.9195   -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
    5.7835   -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
    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
    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
    9.3783    1.2371    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
   12.8704    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
   11.2888    4.2949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4895    3.5778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 67  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  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  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 31  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  6 19  1  0  0  0  0
  7 13  1  0  0  0  0
  7 17  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 14  1  0  0  0  0
  9 18  1  0  0  0  0
  9 35  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 14  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 44  1  0  0  0  0
 14 45  1  0  0  0  0
 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
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 51  1  0  0  0  0
 18 21  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 21  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 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
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 24 25  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 68  1  0  0  0  0
 25 69  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  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 73  1  0  0  0  0
 28 74  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71332591

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
581

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDAAAAAGgAACAAADxSggAICAAAAAgCAAgBCAAAAAAAgAAAAAAAAAAgAEAIAAQAAQAAEgAAAAAGAwPAPgAAAAAAAAADAAAYAACAAAQAACAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
10,13-dimethyl-17-(6-methylhept-6-en-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
10,13-dimethyl-17-(6-methylhept-6-en-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
10,13-dimethyl-17-(6-methylhept-6-en-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
17-(1,5-dimethylhex-5-enyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-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/h19-25,28H,1,6-17H2,2-5H3

> <PUBCHEM_IUPAC_INCHIKEY>
RWHKYCDNDDPMGB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
9.2

> <PUBCHEM_EXACT_MASS>
386.355

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O

> <PUBCHEM_MOLECULAR_WEIGHT>
386.664

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCCC(=C)C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CCCC(=C)C)C1CCC2C1(CCC3C2CCC4C3(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>
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
17  23  3
2  16  3
3  11  3
4  12  3
5  10  3
6  19  3
7  13  3
9  14  3

$$$$
71314810
  -OEChem-03101714322D

 74 77  0     1  0  0  0  0  0999 V2000
    2.5357   -3.6941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -0.6417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -1.6417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -2.1417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -1.6417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750   -0.3370    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -2.1486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -1.9465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -0.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -1.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -3.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    0.6135    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    0.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -3.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -1.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -1.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -3.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -2.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    0.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -3.1974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5179    1.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    1.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    1.9765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    2.9270    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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   11.0962    3.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6880   -3.0677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783    1.2028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2993   -0.5286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -1.1438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -4.2159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -4.2128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -1.5272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -2.2138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848    0.2001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    0.7324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8686   -2.8843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    1.7719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    1.8193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    0.9438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    2.3899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    1.8576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4739    1.3568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   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

$$$$
71314484
  -OEChem-03101714322D

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    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
   12.0601    1.7012    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
   11.6598    0.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5353    0.3676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5827    1.2431    0.0000 H   0  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
   11.1112    3.5028    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
   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 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
  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  1  0  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  ISO  7  68   2  72   2  73   2  74   2  75   2  76   2  77   2
M  END
> <PUBCHEM_COMPOUND_CID>
71314484

> <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)-5,6,6,6-tetradeuterio-1,4-dimethyl-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-5-methyl-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-5-methyl-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-5-methyl-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-1,4-dimethyl-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/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-/m1/s1/i1D3,2D3,18D

> <PUBCHEM_IUPAC_INCHIKEY>
SGNBVLSWZMBQTH-IMAWIAHVSA-N

> <PUBCHEM_XLOGP3_AA>
8.8

> <PUBCHEM_EXACT_MASS>
407.414

> <PUBCHEM_MOLECULAR_FORMULA>
C28H48O

> <PUBCHEM_MOLECULAR_WEIGHT>
407.734

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
[2H]C([2H])([2H])C([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)C([2H])([2H])[2H]

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
407.414

> <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>
22  1  5
13  23  6
2  14  5
25  27  3
3  30  6
4  31  5
5  32  6
6  33  6
8  18  5

$$$$
71314483
  -OEChem-03101714322D

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    2.5357   -3.5823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -0.5299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -1.5299    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -2.0299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -1.5299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750   -0.2252    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -2.0368    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -1.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -0.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -1.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -3.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    0.7253    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    0.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -3.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -1.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -3.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -2.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    0.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -3.0856    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5179    1.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    1.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    2.0883    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1212    1.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    3.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0997    1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8106    0.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -2.3752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -2.4492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -1.1049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7148   -0.0933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    0.4450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    0.4450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -2.4016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -2.1439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    0.0527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -0.6376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -1.4447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.6152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -3.6518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -2.9560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783    1.3146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    0.4701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.0901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    0.4701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -1.0061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -0.9907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -4.2192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -1.0416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993   -0.4168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -1.0320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -4.1041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -4.1010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -1.4154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -2.1020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848    0.3119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    0.8442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8686   -2.7725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    1.8837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    1.9311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    1.0556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    2.5017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    1.9694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0601    2.2161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5145    1.2161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9567    3.6281    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   12.3534    2.8462    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   11.1747    3.2314    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   11.2212    0.5861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6179   -0.1959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3999    0.2008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2276    0.9435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7064    1.6780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9719    2.1569    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
  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  1  6  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 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  ISO  3  69   2  70   2  71   2
M  END
> <PUBCHEM_COMPOUND_CID>
71314483

> <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)-17-[(1R,4S)-1,5-dimethyl-4-(trideuteriomethyl)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,5S)-6-methyl-5-(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,5S)-6-methyl-5-(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,5S)-6-methyl-5-(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)-17-[(1R,4S)-1,5-dimethyl-4-(trideuteriomethyl)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/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/i3D3

> <PUBCHEM_IUPAC_INCHIKEY>
SGNBVLSWZMBQTH-PXHVPMLZSA-N

> <PUBCHEM_XLOGP3_AA>
8.8

> <PUBCHEM_EXACT_MASS>
403.389

> <PUBCHEM_MOLECULAR_FORMULA>
C28H48O

> <PUBCHEM_MOLECULAR_WEIGHT>
403.709

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
[2H]C([2H])([2H])[C@@H](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>
403.389

> <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>
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
25  27  6
3  30  6
4  31  5
5  32  6
6  33  6
8  18  5

$$$$
71311648
  -OEChem-03101714322D

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 38 39  1  0  0  0  0
 38114  1  0  0  0  0
 38115  1  0  0  0  0
 39 40  1  0  0  0  0
 39116  1  0  0  0  0
 39117  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 42 44  1  0  0  0  0
 42 47  2  0  0  0  0
 43 45  1  0  0  0  0
 43118  1  0  0  0  0
 44 46  1  0  0  0  0
 44 48  2  0  0  0  0
 45 46  1  0  0  0  0
 45 50  2  0  0  0  0
 46 49  2  0  0  0  0
 47 51  1  0  0  0  0
 47119  1  0  0  0  0
 48 52  1  0  0  0  0
 48 53  1  0  0  0  0
 49 54  1  0  0  0  0
 49 55  1  0  0  0  0
 50 56  1  0  0  0  0
 50120  1  0  0  0  0
 51 52  2  0  0  0  0
 51122  1  0  0  0  0
 52121  1  0  0  0  0
 53 54  2  0  0  0  0
 53123  1  0  0  0  0
 54124  1  0  0  0  0
 55 56  2  0  0  0  0
 55125  1  0  0  0  0
 56126  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71311648

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1380

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
17

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMGDAAAAAGDBVAAAGgAAAAAADxSgmAIyCMAABACIAqDSCAACAAAkAAAIiAEAAMgIIDKAFRCCIQAkwAAIiYeIyPCPwAACAAAQAADAAAQAACAAAQAACAAAAA==

> <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-oxo-10-pyren-4-yl-decanoate

> <PUBCHEM_IUPAC_CAS_NAME>
10-oxo-10-(4-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-oxo-10-pyren-4-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-oxidanylidene-10-pyren-4-yl-decanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
10-keto-10-pyren-4-yl-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/C53H70O3/c1-35(2)15-12-16-36(3)45-27-28-46-43-26-25-40-34-41(29-31-52(40,4)47(43)30-32-53(45,46)5)56-49(55)22-11-9-7-6-8-10-21-48(54)44-33-39-19-13-17-37-23-24-38-18-14-20-42(44)51(38)50(37)39/h13-14,17-20,23-25,33,35-36,41,43,45-47H,6-12,15-16,21-22,26-32,34H2,1-5H3/t36-,41+,43+,45-,46+,47+,52+,53-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RPIMPHZRMMYCJA-MVVUCVQOSA-N

> <PUBCHEM_XLOGP3_AA>
16.4

> <PUBCHEM_EXACT_MASS>
754.532

> <PUBCHEM_MOLECULAR_FORMULA>
C53H70O3

> <PUBCHEM_MOLECULAR_WEIGHT>
755.14

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CCCCCCCCC(=O)C5=CC6=CC=CC7=C6C8=C(C=CC=C58)C=C7)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)CCCCCCCCC(=O)C5=CC6=CC=CC7=C6C8=C(C=CC=C58)C=C7)C)C

> <PUBCHEM_CACTVS_TPSA>
43.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
754.532

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
56

> <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
41  42  8
41  43  8
42  44  8
42  47  8
43  45  8
44  46  8
44  48  8
45  46  8
45  50  8
46  49  8
47  51  8
48  52  8
48  53  8
49  54  8
49  55  8
5  57  6
50  56  8
51  52  8
53  54  8
55  56  8
6  58  5
7  59  6
8  60  6

$$$$
71311069
  -OEChem-03101714322D

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    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
    6.5726    0.6366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5324   -2.2100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3208   -1.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8931    0.2442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4946   -0.4460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8279   -1.2531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8279   -0.4236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2053   -3.4603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5964   -2.7644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2867    1.5062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4572    0.6616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8372    1.2816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2172    0.6616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6765   -0.8145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8784   -0.7991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0916   -4.0276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8228   -0.8500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2076   -0.2253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    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
    3.9438   -3.9747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0166   -1.2686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    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

$$$$
70698394
  -OEChem-03101714322D

 71 74  0     1  0  0  0  0  0999 V2000
    2.0000   -3.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5175    3.9118    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.8747    2.2170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.8136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -1.8136    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -2.3136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -1.8136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393   -0.5089    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -0.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -2.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -2.3205    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6610   -0.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229   -1.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -3.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    0.4416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931    0.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -3.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -3.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -1.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587   -1.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    0.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9821    1.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -2.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -3.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -3.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9391    1.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9176    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2283    2.7551    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5605    3.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2068    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -2.6589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -2.7330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972   -1.3886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1790   -0.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    0.1613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    0.1613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -2.6853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -2.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490   -0.2310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504   -0.9213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -1.7284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.8989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -3.9356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -3.2397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0433    0.3137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    0.1863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.8064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    0.1863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -4.3589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -4.3558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324   -1.2898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343   -1.2744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787   -1.3253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635   -0.7005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388   -1.3158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6490    0.0282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2423    0.5605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4436    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5681    1.6474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5207    0.7718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -1.6991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -2.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -4.5318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9186    2.2180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3253    1.6857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9382    1.1849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5315    1.7172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4209    3.3444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0219    3.9134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1464    3.9608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0990    3.0853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  2  0  0  0  0
  2 30  1  0  0  0  0
  3 30  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 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 19  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 18  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 22  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 24  2  0  0  0  0
 18 49  1  0  0  0  0
 18 50  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
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 26  1  0  0  0  0
 21 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 25  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
 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  6  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
 29 71  1  0  0  0  0
M  CHG  1   2  -1
M  END
> <PUBCHEM_COMPOUND_CID>
70698394

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
718

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAAAAAADwSAgAACCAAAAACIAqDSCAAAAAAgAAAACAEAAEgAABIAAQAAAAAEgAAIAQOIyOCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-heptanoate

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,6R)-6-[(8S,9S,10R,13R,14S,17R)-3-keto-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-enanthate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H42O3/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/h16-18,21-24H,5-15H2,1-4H3,(H,29,30)/p-1/t17-,18+,21+,22-,23+,24+,26+,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PSXQJZDFWDKBIP-KMPPVSSLSA-M

> <PUBCHEM_XLOGP3_AA>
7.7

> <PUBCHEM_EXACT_MASS>
413.306

> <PUBCHEM_MOLECULAR_FORMULA>
C27H41O3-

> <PUBCHEM_MOLECULAR_WEIGHT>
413.622

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCCC(C)C(=O)[O-])C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCC[C@H](C)C(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C

> <PUBCHEM_CACTVS_TPSA>
57.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
413.306

> <PUBCHEM_TOTAL_CHARGE>
-1

> <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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  20  5
15  22  6
28  29  6
4  16  5
5  31  6
6  32  5
7  33  6
8  34  6

$$$$
70698362
  -OEChem-03101714322D

 71 74  0     1  0  0  0  0  0999 V2000
    2.0000   -3.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5175    3.9118    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.8747    2.2170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.8136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -1.8136    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -2.3136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -1.8136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393   -0.5089    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -0.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -2.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -2.3205    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6610   -0.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229   -1.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -3.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    0.4416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931    0.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -3.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -3.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -1.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587   -1.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    0.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9821    1.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -2.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -3.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -3.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9391    1.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9176    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2283    2.7551    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5605    3.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2068    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -2.6589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -2.7330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972   -1.3886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1790   -0.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    0.1613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    0.1613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -2.6853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -2.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490   -0.2310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504   -0.9213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -1.7284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.8989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -3.9356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -3.2397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0433    0.3137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    0.1863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.8064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    0.1863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -4.3589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -4.3558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324   -1.2898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343   -1.2744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787   -1.3253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635   -0.7005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388   -1.3158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6490    0.0282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2423    0.5605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4436    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5681    1.6474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5207    0.7718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -1.6991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -2.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -4.5318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9186    2.2180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3253    1.6857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9382    1.1849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5315    1.7172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4209    3.3444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0219    3.9134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1464    3.9608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0990    3.0853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  2  0  0  0  0
  2 30  1  0  0  0  0
  3 30  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 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 19  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 18  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 22  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 24  2  0  0  0  0
 18 49  1  0  0  0  0
 18 50  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
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 26  1  0  0  0  0
 21 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 25  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
 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  1  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
 29 71  1  0  0  0  0
M  CHG  1   2  -1
M  END
> <PUBCHEM_COMPOUND_CID>
70698362

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
718

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAAAAAADwSAgAACCAAAAACIAqDSCAAAAAAgAAAACAEAAEgAABIAAQAAAAAEgAAIAQOIyOCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-heptanoate

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,6R)-6-[(8S,9S,10R,13R,14S,17R)-3-keto-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-enanthate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H42O3/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/h16-18,21-24H,5-15H2,1-4H3,(H,29,30)/p-1/t17-,18-,21+,22-,23+,24+,26+,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PSXQJZDFWDKBIP-MNVVPKPGSA-M

> <PUBCHEM_XLOGP3_AA>
7.7

> <PUBCHEM_EXACT_MASS>
413.306

> <PUBCHEM_MOLECULAR_FORMULA>
C27H41O3-

> <PUBCHEM_MOLECULAR_WEIGHT>
413.622

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCCC(C)C(=O)[O-])C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCC[C@@H](C)C(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C

> <PUBCHEM_CACTVS_TPSA>
57.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
413.306

> <PUBCHEM_TOTAL_CHARGE>
-1

> <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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  20  5
15  22  6
28  29  5
4  16  5
5  31  6
6  32  5
7  33  6
8  34  6

$$$$
70690622
  -OEChem-03101714322D

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  1 40  1  0  0  0  0
 41  1  1  1  0  0  0
 28  2  1  6  0  0  0
  2 32  1  0  0  0  0
  3 41  1  0  0  0  0
  3 45  1  0  0  0  0
 42  4  1  6  0  0  0
  4111  1  0  0  0  0
 43  5  1  1  0  0  0
  5112  1  0  0  0  0
 44  6  1  6  0  0  0
  6113  1  0  0  0  0
  7 46  1  0  0  0  0
  7114  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
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 46109  1  0  0  0  0
 46110  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70690622

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
990

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OABAAAAAAAAAAAAAAAAAAYAAAAA0YIEAAAAAAGCAAAAAGgQACAAADxSkwAKCAAAABgiAAiBCAAAAAAAgABAACAAAAAgBEAIgAQACQAAFwAArAAPA4PQPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3R,4S,5S,6S)-2-[6-[[(3S,9S,10R,13R,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]oxy]hexylsulfanyl]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3R,4S,5S,6S)-2-[6-[[(3S,9S,10R,13R,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]oxy]hexylthio]-6-(hydroxymethyl)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_NAME>
(2S,3R,4S,5S,6S)-2-[6-[[(3S,9S,10R,13R,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]oxy]hexylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3R,4S,5S,6S)-2-[6-[[(3S,9S,10R,13R,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]oxy]hexylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3R,4S,5S,6S)-2-[6-[[(3S,9S,10R,13R,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]oxy]hexylthio]-6-methylol-tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C39H68O6S/c1-25(2)11-10-12-26(3)30-15-16-31-29-14-13-27-23-28(17-19-38(27,4)32(29)18-20-39(30,31)5)44-21-8-6-7-9-22-46-37-36(43)35(42)34(41)33(24-40)45-37/h13,25-26,28-37,40-43H,6-12,14-24H2,1-5H3/t26?,28-,29?,30+,31-,32-,33-,34+,35-,36+,37-,38-,39+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CGPHGTBLEBJCCB-NPUNBWQLSA-N

> <PUBCHEM_XLOGP3_AA>
9

> <PUBCHEM_EXACT_MASS>
664.474

> <PUBCHEM_MOLECULAR_FORMULA>
C39H68O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
665.027

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OCCCCCCSC5C(C(C(C(O5)CO)O)O)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCCC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2CC=C4[C@@]3(CC[C@@H](C4)OCCCCCCS[C@H]5[C@@H]([C@H]([C@@H]([C@@H](O5)CO)O)O)O)C)C

> <PUBCHEM_CACTVS_TPSA>
125

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
664.474

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
46

> <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>
41  1  5
10  18  3
11  49  5
12  19  6
14  24  6
19  29  3
28  2  6
42  4  6
45  46  6
43  5  5
44  6  6
8  20  6
9  47  5

$$$$
70486837
  -OEChem-03101714322D

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 32 81  1  0  0  0  0
 32 82  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  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 86  1  0  0  0  0
 35 87  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70486837

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
812

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiBCCAAAAAAgAAAACAAAAAgQBAIAIQAgAAAEwAAMIAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <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-methylallyl 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-methylprop-2-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] 2-methylprop-2-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] 2-methylprop-2-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] 2-methylallyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C32H52O3/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,3,8-10,12-20H2,1-2,4-7H3/t23-,25+,26+,27-,28+,29+,31+,32-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OFSXYUVKBZCXLL-PTHRTHQKSA-N

> <PUBCHEM_XLOGP3_AA>
10.8

> <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)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>
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>
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

$$$$
69412759
  -OEChem-03101714322D

 90 94  0     1  0  0  0  0  0999 V2000
    7.2000   -2.9377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3397   -1.4344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -4.4210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5931    0.1146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5931   -0.8854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7270   -1.3854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8610   -0.8854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5393    0.4194    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7270    0.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9510   -1.3922    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   14.1229   -0.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5931    1.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9430   -2.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0242   -0.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8450   -2.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9587   -0.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0076   -2.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0763   -1.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8284    1.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0679   -2.4410    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1821    2.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1391    2.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1176    2.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4283    3.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3359   -2.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4068    3.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7604    4.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4679   -2.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6038   -2.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359   -2.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -4.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6830   -1.7306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3790    0.5512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1256    1.0896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3285    1.0896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2882   -1.7570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0767   -1.4993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6489    0.6972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2504    0.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5838   -0.8001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5838    0.0294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9611   -3.0073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3522   -2.3114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0425    1.9592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2131    1.1146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5931    1.7346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9731    1.1146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4324   -0.3615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6342   -0.3461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8474   -3.5746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9635    0.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3387   -0.3875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4085   -3.4564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8717   -0.7708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0667   -3.0610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   15.1185    3.1463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5253    2.6140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1382    2.1132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7314    2.6455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8216    3.5555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5346    3.2829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0135    4.0174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2789    4.4963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2219    4.8417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3464    4.8891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2990    4.0136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6062   -1.8077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9998   -4.2431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2002   -2.6123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5937   -5.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -3.3819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -3.6056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -4.4534    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 39  1  6  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 40  1  1  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 41  1  6  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 42  1  6  0  0  0
  9 12  1  0  0  0  0
  9 43  1  0  0  0  0
  9 44  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 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 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
 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>
69412759

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
853

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMEAAAAAAGCBAAAAGgAAAAAADxSgmAIyDoAABACIAiDSCAACCAAkIAAIiAEGCMgMJjKENRqCMSAkwBEIqYeI7PzPoAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <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-methoxybenzoate

> <PUBCHEM_IUPAC_CAS_NAME>
4-methoxybenzoic 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-methoxybenzoate

> <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-methoxybenzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-methoxybenzoic 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/C35H52O3/c1-23(2)8-7-9-24(3)30-16-17-31-29-15-12-26-22-28(38-33(36)25-10-13-27(37-6)14-11-25)18-20-34(26,4)32(29)19-21-35(30,31)5/h10-14,23-24,28-32H,7-9,15-22H2,1-6H3/t24-,28+,29+,30-,31+,32+,34+,35-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PPBWTHGVBHEQBD-UAHPDCBASA-N

> <PUBCHEM_XLOGP3_AA>
10.7

> <PUBCHEM_EXACT_MASS>
520.392

> <PUBCHEM_MOLECULAR_FORMULA>
C35H52O3

> <PUBCHEM_MOLECULAR_WEIGHT>
520.798

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

> <PUBCHEM_CACTVS_TPSA>
35.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
520.392

> <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

$$$$
69168547
  -OEChem-03101714322D

125128  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
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   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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   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
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    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  3  0  0  0  0  0  0  0  0  0
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   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
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    7.7458   -0.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6165   -3.5259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602   -5.4156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601   -6.2310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5308   -4.6409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9950   -4.6042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8666   -3.1576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0696   -3.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0183   -4.6701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8661   -4.4464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6424   -3.5986    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
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  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 50  1  6  0  0  0
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 23 80  1  0  0  0  0
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 24 82  1  0  0  0  0
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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
 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
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 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  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
 49125  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69168547

> <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>
[(8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-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 [(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(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] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

> <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] (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 [(8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-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-PPBRESQMSA-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)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>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
672.585

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
49

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

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

$$$$
67609998
  -OEChem-03101714322D

 69 72  0     1  0  0  0  0  0999 V2000
    6.5431   -2.6634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6489   -4.1911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.1219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -1.1219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393    0.1828    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    0.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -1.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229   -0.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5271   -1.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610   -1.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    1.1334    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7510   -1.6287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6610   -0.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -2.6703    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8242   -1.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    1.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9821    1.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587   -0.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -3.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -3.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -1.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9391    2.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9176    2.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2283    3.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2068    3.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5605    4.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -1.9671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1790    0.3147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    0.8531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    0.8531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.9935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.7358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -1.0366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.2072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0433    1.0055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    0.4607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504   -0.2296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    0.8781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.4981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    0.8781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7454   -3.2903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324   -0.5980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343   -0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6490    0.7199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2423    1.2522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4436    2.2917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5681    2.3391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5207    1.4636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787   -0.6335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635   -0.0088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388   -0.6240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4103   -3.6960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2085   -3.6930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -1.0073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -1.6940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9186    2.9098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3253    2.3774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9382    1.8767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5315    2.4090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4209    4.0362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0219    4.6052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1464    4.6526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0990    3.7771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3347    3.0464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8135    3.7809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0790    4.2597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 22  1  0  0  0  0
  2 22  2  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  7  1  0  0  0  0
  4 15  1  1  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 30  1  6  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 31  1  6  0  0  0
  7 14  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8  9  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 11  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  1  0  0  0
 12 38  1  0  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 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 44  1  0  0  0  0
 17 23  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 24  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
 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
 23 25  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
 26 27  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 29  1  0  0  0  0
 27 63  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
 29 64  1  0  0  0  0
 29 65  1  0  0  0  0
 29 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67609998

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
720

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwQIAAAAAAAECQAAAAGgAAAAAADwSAgAACCAAABACIAoDQCAAACAAgIAAACAEAAAgAABIAAAACAAAEgAAIAAOLyPCPgAAAAAAAAAAAAAAAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,3aR,9aS,11aR)-1-[(1S)-1,5-dimethylhexyl]-9a,11a-dimethyl-1,2,3,3a,5a,6,8,9,10,11-decahydroindeno[4,5-c]isochromene-5,7-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,3aR,9aS,11aR)-9a,11a-dimethyl-1-[(2S)-6-methylheptan-2-yl]-1,2,3,3a,5a,6,8,9,10,11-decahydroindeno[4,5-c][2]benzopyran-5,7-dione

> <PUBCHEM_IUPAC_NAME>
(1R,3aR,9aS,11aR)-9a,11a-dimethyl-1-[(2S)-6-methylheptan-2-yl]-1,2,3,3a,5a,6,8,9,10,11-decahydroindeno[4,5-c]isochromene-5,7-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,3aR,9aS,11aR)-9a,11a-dimethyl-1-[(2S)-6-methylheptan-2-yl]-1,2,3,3a,5a,6,8,9,10,11-decahydroindeno[4,5-c]isochromene-5,7-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,3aR,9aS,11aR)-1-[(1S)-1,5-dimethylhexyl]-9a,11a-dimethyl-1,2,3,3a,5a,6,8,9,10,11-decahydroinden[4,5-c]isochromene-5,7-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H40O3/c1-16(2)7-6-8-17(3)19-9-10-20-23-21(12-14-25(19,20)4)26(5)13-11-18(27)15-22(26)24(28)29-23/h16-17,19-20,22H,6-15H2,1-5H3/t17-,19+,20-,22?,25+,26+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RLHAHAVTIHFGFL-YDZBGSMTSA-N

> <PUBCHEM_XLOGP3_AA>
6.2

> <PUBCHEM_EXACT_MASS>
400.298

> <PUBCHEM_MOLECULAR_FORMULA>
C26H40O3

> <PUBCHEM_MOLECULAR_WEIGHT>
400.603

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3=C2OC(=O)C4C3(CCC(=O)C4)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2OC(=O)C4[C@@]3(CCC(=O)C4)C)C

> <PUBCHEM_CACTVS_TPSA>
43.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
400.298

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  19  5
13  20  5
16  21  3
4  15  5
5  30  6
6  31  6

$$$$
67609730
  -OEChem-03101714322D

 99102  0     1  0  0  0  0  0999 V2000
    3.7320   -2.1847    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    9.1392   -2.1772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -2.6880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2451   -3.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892    0.3643    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9892   -0.6357    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9354    0.6691    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3472   -1.1425    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1232    0.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2572   -0.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3391   -2.1841    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9354   -0.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5190   -0.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1232   -1.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2572    0.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2461    1.6196    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4203   -0.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892    1.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037   -2.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.1913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4724   -1.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3549   -0.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2412   -2.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3314   -3.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2246    1.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5783    2.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5353    2.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4616   -3.6774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5138    2.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2287   -3.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2354   -1.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4539   -4.6774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8244    3.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7387   -0.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7254   -3.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8029    4.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1566    4.6774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0792   -1.4809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7751    0.8009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5217    1.3393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7247    1.3393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6181    5.0914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6751    4.7460    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 14  1  0  0  0  0
  2 23  1  0  0  0  0
 20  3  1  1  0  0  0
  4 23  2  0  0  0  0
  5  6  1  0  0  0  0
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 29 74  1  0  0  0  0
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 37 88  1  0  0  0  0
 37 89  1  0  0  0  0
 37 93  1  0  0  0  0
 38 97  1  0  0  0  0
 38 98  1  0  0  0  0
 38 99  1  0  0  0  0
 39 94  1  0  0  0  0
 39 95  1  0  0  0  0
 39 96  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67609730

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
926

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAgAAAAAAAAAAAAAAAAAAYAAAAAwQIAAAAAAAECQAAAAGhAAAEAADxSgoAJCCAAABAGIAiDSCAAACAAgIAAICAEAAAgAABIAAQACAAAEgAAIAAPKyPCPgAAAAAAAAABAAAIAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,3aR,5aS,7S,9aR,11aR)-5a-allyl-1-[(1R)-1,5-dimethylhexyl]-9a,11a-dimethyl-7-triethylsilyloxy-1,2,3,3a,6,7,8,9,10,11-decahydroindeno[4,5-c]isochromen-5-one

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,3aR,5aS,7S,9aR,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-5a-prop-2-enyl-7-triethylsilyloxy-1,2,3,3a,6,7,8,9,10,11-decahydroindeno[4,5-c][2]benzopyran-5-one

> <PUBCHEM_IUPAC_NAME>
(1R,3aR,5aS,7S,9aR,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-5a-prop-2-enyl-7-triethylsilyloxy-1,2,3,3a,6,7,8,9,10,11-decahydroindeno[4,5-c]isochromen-5-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,3aR,5aS,7S,9aR,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-5a-prop-2-enyl-7-triethylsilyloxy-1,2,3,3a,6,7,8,9,10,11-decahydroindeno[4,5-c]isochromen-5-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,3aR,5aS,7S,9aR,11aR)-5a-allyl-1-[(1R)-1,5-dimethylhexyl]-9a,11a-dimethyl-7-triethylsilyloxy-1,2,3,3a,6,7,8,9,10,11-decahydroinden[4,5-c]isochromen-5-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C35H60O3Si/c1-10-21-35-24-27(38-39(11-2,12-3)13-4)19-23-34(35,9)30-20-22-33(8)28(26(7)16-14-15-25(5)6)17-18-29(33)31(30)37-32(35)36/h10,25-29H,1,11-24H2,2-9H3/t26-,27+,28-,29+,33-,34-,35-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XKGUPKNUKFVNEW-SSGVSUKOSA-N

> <PUBCHEM_EXACT_MASS>
556.431

> <PUBCHEM_MOLECULAR_FORMULA>
C35H60O3Si

> <PUBCHEM_MOLECULAR_WEIGHT>
556.947

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC[Si](CC)(CC)OC1CCC2(C3=C(C4CCC(C4(CC3)C)C(C)CCCC(C)C)OC(=O)C2(C1)CC=C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[Si](CC)(CC)O[C@H]1CC[C@@]2(C3=C([C@@H]4CC[C@@H]([C@]4(CC3)C)[C@H](C)CCCC(C)C)OC(=O)[C@]2(C1)CC=C)C

> <PUBCHEM_CACTVS_TPSA>
35.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
556.431

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <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>
11  24  6
16  26  6
20  3  5
5  18  5
6  40  6
7  41  6
8  22  5

$$$$
67609656
  -OEChem-03101714322D

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    1.4619   -2.8662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006   -1.1409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -3.0964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 29  1  0  0  0  0
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 23  3  1  1  0  0  0
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 35 86  1  0  0  0  0
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 36 89  1  0  0  0  0
 36 91  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67609656

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
821

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAgAAAAAAAAAAAAAAAAAAYAAAAAwQIAAAAAAAECQAAAAGhAAAEAADxSgoAJCCAAABAGIAgDQCAAACAAgIAAACAEAAAgAABIAAAACAAAEgAAIAAPKyPCPgAAAAAAAAABAAAIAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,3aR,5aS,7S,9aS,11aR)-1-[(1R)-1,5-dimethylhexyl]-9a,11a-dimethyl-7-triethylsilyloxy-2,3,3a,5a,6,7,8,9,10,11-decahydro-1H-indeno[4,5-c]isochromen-5-one

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,3aR,5aS,7S,9aS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-7-triethylsilyloxy-2,3,3a,5a,6,7,8,9,10,11-decahydro-1H-indeno[4,5-c][2]benzopyran-5-one

> <PUBCHEM_IUPAC_NAME>
(1R,3aR,5aS,7S,9aS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-7-triethylsilyloxy-2,3,3a,5a,6,7,8,9,10,11-decahydro-1H-indeno[4,5-c]isochromen-5-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,3aR,5aS,7S,9aS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-7-triethylsilyloxy-2,3,3a,5a,6,7,8,9,10,11-decahydro-1H-indeno[4,5-c]isochromen-5-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,3aR,5aS,7S,9aS,11aR)-1-[(1R)-1,5-dimethylhexyl]-9a,11a-dimethyl-7-triethylsilyloxy-2,3,3a,5a,6,7,8,9,10,11-decahydro-1H-inden[4,5-c]isochromen-5-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C32H56O3Si/c1-9-36(10-2,11-3)35-24-17-19-32(8)27-18-20-31(7)25(23(6)14-12-13-22(4)5)15-16-26(31)29(27)34-30(33)28(32)21-24/h22-26,28H,9-21H2,1-8H3/t23-,24+,25-,26+,28-,31-,32-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OWMXGBGGLQAJBC-NGXMHWBRSA-N

> <PUBCHEM_EXACT_MASS>
516.4

> <PUBCHEM_MOLECULAR_FORMULA>
C32H56O3Si

> <PUBCHEM_MOLECULAR_WEIGHT>
516.882

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC[Si](CC)(CC)OC1CCC2(C(C1)C(=O)OC3=C2CCC4(C3CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[Si](CC)(CC)O[C@H]1CC[C@]2([C@H](C1)C(=O)OC3=C2CC[C@]4([C@H]3CC[C@@H]4[C@H](C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
35.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
516.4

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  22  5
15  25  6
17  51  6
23  3  5
5  16  5
6  37  6
7  38  6

$$$$
67609435
  -OEChem-03101714322D

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 15 45  1  0  0  0  0
 16 22  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 19  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
 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
 25 26  1  0  0  0  0
 25 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 29  1  0  0  0  0
 27 65  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 66  1  0  0  0  0
 29 67  1  0  0  0  0
 29 68  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67609435

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
703

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADwSAgAACAAAAAACIAqBSAAAAAAAgAAAACAEAAEgAABIAAQAAAAAAgAAIAQMJiMCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H42O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(29)24-15-19(28)11-13-27(24,5)23(20)12-14-26(21,22)4/h16-18,21-24H,6-15H2,1-5H3/t18-,21+,22-,23-,24?,26+,27+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HARGXKQYICYDPO-RZDNXADXSA-N

> <PUBCHEM_XLOGP3_AA>
6.8

> <PUBCHEM_EXACT_MASS>
398.318

> <PUBCHEM_MOLECULAR_FORMULA>
C27H42O2

> <PUBCHEM_MOLECULAR_WEIGHT>
398.631

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2=CC(=O)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]3C2=CC(=O)C4[C@@]3(CCC(=O)C4)C)C

> <PUBCHEM_CACTVS_TPSA>
34.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
398.318

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
34

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  23  5
14  19  3
3  15  5
4  30  6
5  31  6
6  32  6
8  18  5

$$$$
66769821
  -OEChem-03101714322D

 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
    4.7510   -2.1143    0.0000 C   0  0  2  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
    5.6610   -0.6074    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
    4.7430   -3.1559    0.0000 C   0  0  3  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
    8.9229   -1.1074    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
    3.8242   -1.5502    0.0000 C   0  0  0  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
    8.6500    0.6478    0.0000 C   0  0  1  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
    2.8680   -3.1631    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
    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
   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
    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
    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
    4.7454   -3.7759    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
    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
    5.2478   -4.1527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -4.1496    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
    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
    8.0433    0.5200    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
    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
    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
   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
   10.7531    4.2949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9538    3.5778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  1  0  0  0
  3  4  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 12  1  0  0  0  0
  4 30  1  1  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 31  1  6  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  1  0  0  0
  7 13  1  0  0  0  0
  7 17  1  0  0  0  0
  7 32  1  6  0  0  0
  8  9  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  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 14  1  0  0  0  0
 11 19  1  0  0  0  0
 11 39  1  0  0  0  0
 12 14  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 44  1  0  0  0  0
 14 45  1  0  0  0  0
 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
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  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  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 21  1  0  0  0  0
 20 57  1  0  0  0  0
 20 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  2  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 71  1  0  0  0  0
 28 72  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66769821

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
620

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDAAAAAGgAAAAAADwSAgAACAAAAAACIAoBSAAAAAAAgAAAAAAEAAAgAABIAAQAAAAAAgAAAAAEIiMCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8R,9S,10S,13R,14S,17R)-17-[(1R)-1,5-dimethylhex-5-enyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-6-en-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_NAME>
(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-6-en-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-6-en-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8R,9S,10S,13R,14S,17R)-17-[(1R)-1,5-dimethylhex-5-enyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[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/h19-20,22-25H,1,6-17H2,2-5H3/t19-,20?,22+,23-,24+,25+,26+,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VWYOARFPMUBYFG-ZTPZMMAUSA-N

> <PUBCHEM_XLOGP3_AA>
8.8

> <PUBCHEM_EXACT_MASS>
384.339

> <PUBCHEM_MOLECULAR_FORMULA>
C27H44O

> <PUBCHEM_MOLECULAR_WEIGHT>
384.648

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCCC(=C)C)C1CCC2C1(CCC3C2CCC4C3(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]2CCC4[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>
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>
11  14  3
17  23  6
2  16  5
3  29  6
4  30  5
5  31  6
6  18  5
7  32  6

$$$$
57373813
  -OEChem-03101714322D

 71 74  0     1  0  0  0  0  0999 V2000
    3.8114   -4.2056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.1074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -1.1074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -1.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393    0.1973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6610   -1.1074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -1.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -1.6143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.1388   -0.6095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6490    0.7344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2423    1.2667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4436    2.3062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5681    2.3536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5207    1.4781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -0.9929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -1.6795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9186    2.9242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3253    2.3919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9382    1.8911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5315    2.4234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4209    4.0506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3347    3.0608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 23  2  0  0  0  0
  2 25  2  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 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  7  1  0  0  0  0
  5 13  1  0  0  0  0
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  6 11  1  0  0  0  0
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  6 32  1  6  0  0  0
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  7 12  1  0  0  0  0
  7 33  1  6  0  0  0
  8 10  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  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
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 12 17  1  0  0  0  0
 12 19  1  1  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 21  1  6  0  0  0
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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
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 16 23  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 24  1  0  0  0  0
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 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
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 24 61  1  0  0  0  0
 24 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 29  1  0  0  0  0
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 28 67  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
M  END
> <PUBCHEM_COMPOUND_CID>
57373813

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
703

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADwSAgAACAAAAAACIAqBSAAAAAAAgAAAACAEAAEgAABIAAAAAAAAAgAAIAYMIiMCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H42O2/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/h10,17-22H,6-9,11-16H2,1-5H3/t18-,19+,20-,21+,22+,26-,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UTOPTYHXKZFCSL-OLZFZNDLSA-N

> <PUBCHEM_XLOGP3_AA>
8

> <PUBCHEM_EXACT_MASS>
398.318

> <PUBCHEM_MOLECULAR_FORMULA>
C27H42O2

> <PUBCHEM_MOLECULAR_WEIGHT>
398.631

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

> <PUBCHEM_CACTVS_TPSA>
34.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
398.318

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
61

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  19  5
14  21  6
3  15  5
4  30  6
5  31  5
6  32  6
7  33  6

$$$$
57370056
  -OEChem-03101714322D

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   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
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   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
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   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

$$$$
57369256
  -OEChem-03101714322D

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 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
  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  1  0  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  ISO  3  69   2  70   2  71   2
M  END
> <PUBCHEM_COMPOUND_CID>
57369256

> <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)-17-[(1R)-1,5-dimethyl-4-(trideuteriomethyl)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-(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-methyl-5-(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-methyl-5-(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)-17-[(1R)-1,5-dimethyl-4-(trideuteriomethyl)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/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-/m1/s1/i3D3

> <PUBCHEM_IUPAC_INCHIKEY>
SGNBVLSWZMBQTH-AOQLPNBTSA-N

> <PUBCHEM_XLOGP3_AA>
8.8

> <PUBCHEM_EXACT_MASS>
403.389

> <PUBCHEM_MOLECULAR_FORMULA>
C28H48O

> <PUBCHEM_MOLECULAR_WEIGHT>
403.709

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
[2H]C([2H])([2H])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>
403.389

> <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>
22  1  5
13  23  6
2  14  5
25  27  3
3  30  6
4  31  5
5  32  6
6  33  6
8  18  5

$$$$
57358629
  -OEChem-03101714322D

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 18 23  1  0  0  0  0
 18 59  1  0  0  0  0
 18 60  1  0  0  0  0
 19 27  1  0  0  0  0
 19 29  1  1  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  2  0  0  0  0
 21 25  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 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 28  1  0  0  0  0
 25 71  1  0  0  0  0
 25 72  1  0  0  0  0
 26 28  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 75  1  0  0  0  0
 27 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 31  1  0  0  0  0
 30 81  1  0  0  0  0
 30 82  1  0  0  0  0
 31 33  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 85  1  0  0  0  0
 32 86  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 33 87  1  0  0  0  0
 34 37  1  0  0  0  0
 34 88  1  0  0  0  0
 34 89  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 90  1  0  0  0  0
 36 91  1  0  0  0  0
 36 92  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
 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
 41 42  1  0  0  0  0
 41104  1  0  0  0  0
 42 43  1  0  0  0  0
 42105  1  0  0  0  0
 43 44  1  0  0  0  0
 43106  1  0  0  0  0
 44 45  1  0  0  0  0
 44107  1  0  0  0  0
 45 46  1  1  0  0  0
 45108  1  0  0  0  0
 46109  1  0  0  0  0
 46110  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57358629

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
990

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OABAAAAAAAAAAAAAAAAAAYAAAAA0YIEAAAAAAGCAAAAAGgQACAAADxSkwAKCAAAABgiAAiBCAAAAAAAgABAACAAAAAgBEAIgAQACQAAFwAArAAPA4PQPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3S,4S,5R,6R)-2-[6-[[(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]oxy]hexylsulfanyl]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3S,4S,5R,6R)-2-[6-[[(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]oxy]hexylthio]-6-(hydroxymethyl)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_NAME>
(2R,3S,4S,5R,6R)-2-[6-[[(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]oxy]hexylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3S,4S,5R,6R)-2-[6-[[(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]oxy]hexylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3S,4S,5R,6R)-2-[6-[[(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]oxy]hexylthio]-6-methylol-tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C39H68O6S/c1-25(2)11-10-12-26(3)30-15-16-31-29-14-13-27-23-28(17-19-38(27,4)32(29)18-20-39(30,31)5)44-21-8-6-7-9-22-46-37-36(43)35(42)34(41)33(24-40)45-37/h13,25-26,28-37,40-43H,6-12,14-24H2,1-5H3/t26-,28+,29?,30-,31?,32?,33-,34+,35+,36+,37-,38+,39-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CGPHGTBLEBJCCB-PKSCTQJNSA-N

> <PUBCHEM_XLOGP3_AA>
9

> <PUBCHEM_EXACT_MASS>
664.474

> <PUBCHEM_MOLECULAR_FORMULA>
C39H68O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
665.027

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OCCCCCCSC5C(C(C(C(O5)CO)O)O)O)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)OCCCCCCS[C@@H]5[C@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)C)C

> <PUBCHEM_CACTVS_TPSA>
125

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
664.474

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
46

> <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>
41  1  6
10  18  3
11  16  3
12  50  5
14  24  6
19  29  5
28  2  6
42  4  5
45  46  5
43  5  5
44  6  5
8  20  6
9  15  3

$$$$
57347730
  -OEChem-03101714322D

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    6.1968   -1.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    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
   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
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    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  3  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
   12.1212    0.8291    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
   11.8106   -0.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0601    1.7012    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
   12.6681    0.5371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5038    1.3170    0.0000 H   0  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
   11.1112    3.5028    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
   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
   11.2212    0.0712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6179   -0.7108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3999   -0.3141    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
  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
  5 33  1  6  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 34  1  6  0  0  0
  7 10  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  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 37  1  0  0  0  0
  9 38  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 17  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 20  1  0  0  0  0
 13 23  1  6  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 17  2  0  0  0  0
 15 19  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 22  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 22  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 25  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 27  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 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 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
M  ISO  7  69   2  72   2  73   2  74   2  75   2  76   2  77   2
M  END
> <PUBCHEM_COMPOUND_CID>
57347730

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
634

> <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)-10,13-dimethyl-17-[(1R)-5,6,6,6-tetradeuterio-4-ethyl-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-5-ethyl-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-5-ethyl-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-5-ethyl-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-4-ethyl-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/C29H50O/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/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21?,23+,24+,25-,26+,27+,28+,29-/m1/s1/i2D3,3D3,19D

> <PUBCHEM_IUPAC_INCHIKEY>
KZJWDPNRJALLNS-GNYYFJBRSA-N

> <PUBCHEM_XLOGP3_AA>
9.3

> <PUBCHEM_EXACT_MASS>
421.43

> <PUBCHEM_MOLECULAR_FORMULA>
C29H50O

> <PUBCHEM_MOLECULAR_WEIGHT>
421.761

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
[2H]C([2H])([2H])C([2H])(C(CC)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([2H])([2H])[2H]

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
421.43

> <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>
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
25  26  3
3  31  6
4  32  5
5  33  6
6  34  6
8  18  5

$$$$
57079080
  -OEChem-03101714322D

 75 78  0     1  0  0  0  0  0999 V2000
    2.5405   -1.2811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5244   -3.3727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9174   -0.3204    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9174   -1.3204    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0514   -1.8204    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1854   -1.3204    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8637   -0.0156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0514    0.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2754   -1.8272    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8637   -1.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1854   -0.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4473   -0.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0675   -2.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1743    0.9349    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9174    0.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2674   -2.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3486   -1.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1694   -3.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2831   -0.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3319   -3.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4007   -1.7911    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1528    1.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3923   -2.8760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5065    1.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4635    2.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4420    2.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7527    3.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7312    3.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0848    3.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0074   -2.1656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7908   -2.2397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9215   -0.8954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7034    0.1163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4500    0.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6529    0.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6126   -2.1920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4010   -1.9343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9733    0.2623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5748   -0.4280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9081   -1.2351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9081   -0.4056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2855   -3.4423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6766   -2.7464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5676    0.8070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5374    0.6796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9174    1.2996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2974    0.6796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7568   -0.7965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9586   -0.7811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1718   -4.0096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9031   -0.8320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2879   -0.2072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6631   -0.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9346   -3.8945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7329   -3.8914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8608   -2.0959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1734    0.5215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7666    1.0538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8572   -2.5629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9680    2.0933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0924    2.1407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0450    1.2651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4429    2.7113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8497    2.1790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5220   -3.9927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4626    1.6782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0558    2.2105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9453    3.8377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5463    4.4067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6708    4.4542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6234    3.5786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8590    2.8479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3378    3.5824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6033    4.0613    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 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
 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 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>
57079080

> <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>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgBEAIAAQAAQAAEwAAJAAOAwPAPgAAAAAAAAADAAAYAACCAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,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]phenanthrene-2,3-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,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]phenanthrene-2,3-diol

> <PUBCHEM_IUPAC_NAME>
(2S,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]phenanthrene-2,3-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,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]phenanthrene-2,3-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,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]phenanthrene-2,3-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-11-12-22-20-10-9-19-15-24(28)25(29)16-27(19,5)23(20)13-14-26(21,22)4/h9,17-18,20-25,28-29H,6-8,10-16H2,1-5H3/t18-,20+,21-,22+,23+,24-,25+,26-,27+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BPPBJKQZMCOLIP-BLHMQUHUSA-N

> <PUBCHEM_XLOGP3_AA>
7.6

> <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(CC(C(C4)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(C[C@@H]([C@@H](C4)O)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>
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

$$$$
56927971
  -OEChem-03101714322D

 75 78  0     1  0  0  0  0  0999 V2000
    6.5271    1.1692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4149   -3.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5855    1.5431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.3308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -1.3308    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -1.8308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -1.3308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393   -0.0261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    0.1692    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393   -1.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -1.8376    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6610   -0.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229   -0.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -2.8723    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6500    0.9244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931    0.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -2.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -3.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -1.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587   -0.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    1.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9821    1.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -1.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -3.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9391    2.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9176    2.2874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2283    3.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2068    3.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5605    3.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0883   -2.2024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3838   -1.2455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5491   -3.4923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0433    0.7966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3931    1.2892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    0.6692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3787   -0.8425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635   -0.2177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388   -0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6490    0.5110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2423    1.0433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9901    1.4792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4436    2.0828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5681    2.1302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5207    1.2547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -1.2162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -1.9029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -4.0490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4220   -3.9822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9186    2.7008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3253    2.1685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250    1.6981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4209    3.8272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1922    1.6710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3347    2.8375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8135    3.5720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0790    4.0508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0219    4.3963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1464    4.4437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0990    3.5682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  6  0  0  0
  1 57  1  0  0  0  0
 15  2  1  6  0  0  0
  2 64  1  0  0  0  0
  3 26  2  0  0  0  0
 28  4  1  1  0  0  0
  4 69  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 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 12  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
 11 14  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 18  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  1  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 19  1  0  0  0  0
 15 43  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  6  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 19  1  0  0  0  0
 18 25  2  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 24  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 27  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  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 26  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
 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 67  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 68  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
M  END
> <PUBCHEM_COMPOUND_CID>
56927971

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
729

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAEgAEBIAAQAAQAAEwAAIAQOI6PSPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(7R,8R,9S,10R,12S,13R,14S,17R)-7,12-dihydroxy-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_NAME>
(7R,8R,9S,10R,12S,13R,14S,17R)-7,12-dihydroxy-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(7R,8R,9S,10R,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R,5S)-6-methyl-5-oxidanyl-heptan-2-yl]-7,12-bis(oxidanyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H44O4/c1-15(2)22(29)9-6-16(3)19-7-8-20-25-21(14-24(31)27(19,20)5)26(4)11-10-18(28)12-17(26)13-23(25)30/h12,15-16,19-25,29-31H,6-11,13-14H2,1-5H3/t16-,19-,20+,21+,22+,23-,24+,25+,26+,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JZKUXZQOULZTIJ-SNRWSJROSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
432.324

> <PUBCHEM_MOLECULAR_FORMULA>
C27H44O4

> <PUBCHEM_MOLECULAR_WEIGHT>
432.645

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(CCC(C)C1CCC2C1(C(CC3C2C(CC4=CC(=O)CCC34C)O)O)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CC[C@@H](C(C)C)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](CC4=CC(=O)CC[C@]34C)O)O)C

> <PUBCHEM_CACTVS_TPSA>
77.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
432.324

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  1  6
12  21  5
16  23  6
15  2  6
28  4  5
5  17  5
6  32  6
7  33  5
8  34  6
9  35  6

$$$$
56927970
  -OEChem-03101714322D

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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
  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 19  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 18  1  0  0  0  0
 14 43  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  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 24  2  0  0  0  0
 18 48  1  0  0  0  0
 18 49  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
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 26  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 25  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 24 25  1  0  0  0  0
 24 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 66  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  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 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>
56927970

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
696

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAEgAEBIAAQAAQAAEwAAIAQOIyPCPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(7R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R,5S)-6-methyl-5-oxidanyl-heptan-2-yl]-7-oxidanyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H44O3/c1-16(2)23(29)9-6-17(3)20-7-8-21-25-22(11-13-27(20,21)5)26(4)12-10-19(28)14-18(26)15-24(25)30/h14,16-17,20-25,29-30H,6-13,15H2,1-5H3/t17-,20-,21+,22+,23+,24-,25+,26+,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LFFHZNXDGBQZCO-GXKBHXPCSA-N

> <PUBCHEM_XLOGP3_AA>
5.8

> <PUBCHEM_EXACT_MASS>
416.329

> <PUBCHEM_MOLECULAR_FORMULA>
C27H44O3

> <PUBCHEM_MOLECULAR_WEIGHT>
416.646

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(CCC(C)C1CCC2C1(CCC3C2C(CC4=CC(=O)CCC34C)O)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]2[C@@H](CC4=CC(=O)CC[C@]34C)O)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>
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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  1  6
11  20  5
15  22  6
27  3  5
4  16  5
5  31  6
6  32  5
7  33  6
8  34  6

$$$$
53481412
  -OEChem-03101714322D

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    2.0000   -3.6533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5175    4.1245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.6010    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -1.6010    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5271   -2.1010    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6610   -1.6010    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.3393   -0.2962    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5271   -0.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -1.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6451   -3.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -1.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587   -1.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    0.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9821    1.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -2.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -3.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -3.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9391    1.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9176    2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2283    2.9678    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.2068    3.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5605    3.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -2.4462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3972   -1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0883   -2.4726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4490   -0.0183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504   -0.7086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -1.5157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.6862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5491   -3.7624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0433    0.5264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    0.3990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.0190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2478   -4.1462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -4.1431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324   -1.0771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343   -1.0617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787   -1.1126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635   -0.4878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388   -1.1030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6490    0.2409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2423    0.7732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4436    1.8127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5681    1.8601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5207    0.9845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -1.4864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -2.1730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -4.3191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4220   -4.2524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9186    2.4307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3253    1.8984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9382    1.3976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5315    1.9299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4924    3.7757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2274    2.5543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8206    3.0866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0219    4.1261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 14  1  1  6  0  0  0
  1 63  1  0  0  0  0
  2 25  2  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  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  0  0  0  0
  6  7  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 12  1  0  0  0  0
  7 33  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  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 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 19  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 18  1  0  0  0  0
 14 43  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  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 24  2  0  0  0  0
 18 48  1  0  0  0  0
 18 49  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
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 26  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 25  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 24 25  1  0  0  0  0
 24 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 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 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>
53481412

> <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>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAEgAEBIAAQAAQAAEwAAIAQOIyPCPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(7R,10R,13R)-7-hydroxy-17-[(1R)-6-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(7R,10R,13R)-7-hydroxy-17-[(1R)-6-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-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/h14,17-18,21-25,28,30H,5-13,15-16H2,1-4H3/t17?,18-,21?,22?,23?,24-,25?,26+,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KVJVJJWIEXCECB-JZGXDVPNSA-N

> <PUBCHEM_XLOGP3_AA>
5.9

> <PUBCHEM_EXACT_MASS>
416.329

> <PUBCHEM_MOLECULAR_FORMULA>
C27H44O3

> <PUBCHEM_MOLECULAR_WEIGHT>
416.646

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCCC(C)C1CCC2C1(CCC3C2C(CC4=CC(=O)CCC34C)O)C)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)CO)C1CCC2[C@@]1(CCC3C2[C@@H](CC4=CC(=O)CC[C@]34C)O)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>
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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  1  6
11  20  5
15  22  6
28  68  3
4  16  5
5  31  3
6  32  3
7  33  3
8  34  3

$$$$
53481410
  -OEChem-03101714322D

 74 77  0     1  0  0  0  0  0999 V2000
    7.4149   -3.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5855    1.5431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.3308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -1.3308    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5271   -1.8308    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6610   -1.3308    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.3393   -0.0261    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5271    0.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -1.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -1.8376    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6610   -0.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229   -0.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -2.8723    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6500    0.9244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931    0.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -2.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -3.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -1.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587   -0.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    1.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9821    1.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -1.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -3.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9391    2.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9176    2.2874    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.2283    3.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2068    3.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5605    3.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -2.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -2.2501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972   -0.9058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1790    0.1058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    0.6441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    0.6441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -2.2024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.9448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    0.2518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504   -0.4385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -1.2455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.4161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5491   -3.4923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0433    0.7966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    0.6692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.2892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    0.6692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -3.8760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -3.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324   -0.8069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343   -0.7915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787   -0.8425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635   -0.2177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388   -0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6490    0.5110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2423    1.0433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4436    2.0828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5681    2.1302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5207    1.2547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -1.2162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -1.9029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -4.0490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4220   -3.9822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9186    2.7008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3253    2.1685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6536    1.4795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4209    3.8272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1922    1.6710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0219    4.3963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3347    2.8375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1464    4.4437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0990    3.5682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8135    3.5720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0790    4.0508    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 25  2  0  0  0  0
  3 27  1  0  0  0  0
  3 68  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  0  0  0  0
  6  7  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 12  1  0  0  0  0
  7 33  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  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 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 19  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 18  1  0  0  0  0
 14 43  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  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 24  2  0  0  0  0
 18 48  1  0  0  0  0
 18 49  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
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 26  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 25  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 24 25  1  0  0  0  0
 24 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 66  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 67  1  0  0  0  0
 29 70  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 30 69  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53481410

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
696

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAEgAEBIAAQAAQAAEwAAIAQOIyPCPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(7R,10R,13R)-7-hydroxy-17-[(2R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_NAME>
(7R,10R,13R)-7-hydroxy-17-[(2R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(7R,10R,13R)-10,13-dimethyl-17-[(2R)-6-methyl-5-oxidanyl-heptan-2-yl]-7-oxidanyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H44O3/c1-16(2)23(29)9-6-17(3)20-7-8-21-25-22(11-13-27(20,21)5)26(4)12-10-19(28)14-18(26)15-24(25)30/h14,16-17,20-25,29-30H,6-13,15H2,1-5H3/t17-,20?,21?,22?,23?,24-,25?,26+,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LFFHZNXDGBQZCO-PXNWSTMDSA-N

> <PUBCHEM_XLOGP3_AA>
5.8

> <PUBCHEM_EXACT_MASS>
416.329

> <PUBCHEM_MOLECULAR_FORMULA>
C27H44O3

> <PUBCHEM_MOLECULAR_WEIGHT>
416.646

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(CCC(C)C1CCC2C1(CCC3C2C(CC4=CC(=O)CCC34C)O)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCC(C(C)C)O)C1CCC2[C@@]1(CCC3C2[C@@H](CC4=CC(=O)CC[C@]34C)O)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>
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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  1  6
11  20  5
15  22  6
27  66  3
4  16  5
5  31  3
6  32  3
7  33  3
8  34  3

$$$$
53481408
  -OEChem-03101714322D

 75 78  0     1  0  0  0  0  0999 V2000
    7.9506   -3.6324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -3.6533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0532    4.1245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4104    2.4297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -0.6010    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -1.6010    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0628   -2.1010    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1968   -1.6010    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.8750   -0.2962    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0628   -0.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -2.1078    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -1.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -0.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -1.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -3.1425    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1857    0.6543    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    0.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -3.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -1.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -1.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -3.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -2.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    0.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -3.1566    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5179    1.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    1.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    2.9678    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.0962    3.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7425    3.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -2.4462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -2.5203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7148   -0.1643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    0.3740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    0.3740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -2.4726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -2.2149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847   -0.0183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -0.7086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -1.5157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.6862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6116   -2.8252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783    1.2436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    0.3990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.0190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    0.3990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -1.0771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -1.0617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -4.2902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -1.1126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993   -0.4878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -1.1030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -4.1751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -4.1720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -1.4864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -2.1730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848    0.2409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    0.7732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -3.7766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    1.8127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    1.8601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    0.9845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9578   -4.2524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    2.4307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    1.8984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4739    1.3976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0672    1.9299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9323    2.7925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5577    4.1261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6821    4.1736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6347    3.2980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6599    4.2524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 15  1  1  6  0  0  0
  1 65  1  0  0  0  0
 25  2  1  1  0  0  0
  2 68  1  0  0  0  0
  3 31  1  0  0  0  0
  3 75  1  0  0  0  0
  4 31  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  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 33  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 34  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 35  1  0  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
 16 24  1  0  0  0  0
 16 26  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 20  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  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
 21 52  1  0  0  0  0
 21 53  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 27  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
 26 62  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 66  1  0  0  0  0
 27 67  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 31  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>
53481408

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
716

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICCAAAAgCIAiDSCAAAAAAgAAAACAEAAAgAFBIAAQAAUAAEwAAIEAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6R)-6-[(3S,7S,10R,13R)-3,7-dihydroxy-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,7S,10R,13R)-3,7-dihydroxy-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,7S,10R,13R)-3,7-dihydroxy-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,7S,10R,13R)-10,13-dimethyl-3,7-bis(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,7S,10R,13R)-3,7-dihydroxy-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/C27H44O4/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/h15-17,19-24,28-29H,5-14H2,1-4H3,(H,30,31)/t16-,17?,19+,20?,21?,22?,23-,24?,26+,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GYJSAWZGYQXRBS-BJGNZVHYSA-N

> <PUBCHEM_XLOGP3_AA>
6

> <PUBCHEM_EXACT_MASS>
432.324

> <PUBCHEM_MOLECULAR_FORMULA>
C27H44O4

> <PUBCHEM_MOLECULAR_WEIGHT>
432.645

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C(=O)O)C1CCC2[C@@]1(CCC3C2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C

> <PUBCHEM_CACTVS_TPSA>
77.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
432.324

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
15  1  6
11  21  5
16  26  6
25  2  5
29  71  3
5  17  5
6  32  3
7  33  3
8  34  3
9  35  3

$$$$
53481407
  -OEChem-03101714322D

 74 77  0     1  0  0  0  0  0999 V2000
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   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  3  0  0  0  0  0  0  0  0  0
    7.0628   -2.3776    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1968   -1.8776    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.8750   -0.5728    0.0000 C   0  0  3  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
    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
    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
   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
   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
 24  1  1  1  0  0  0
  1 67  1  0  0  0  0
  2 30  1  0  0  0  0
  2 74  1  0  0  0  0
  3 30  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 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 32  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 33  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  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 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
 14 44  1  0  0  0  0
 15 23  1  0  0  0  0
 15 25  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 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
 18 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 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 26  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 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
M  END
> <PUBCHEM_COMPOUND_CID>
53481407

> <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,10R,13R)-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,10R,13R)-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,10R,13R)-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,10R,13R)-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,10R,13R)-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-UBJAGWMESA-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)C1CCC2[C@@]1(CCC3C2CC=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>
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>
24  1  5
10  20  5
15  25  6
28  70  3
4  16  5
5  31  3
6  32  3
7  33  3
8  34  3

$$$$
53481009
  -OEChem-03101714322D

 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  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  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  2  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
   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
 23  1  1  1  0  0  0
  1 66  1  0  0  0  0
 26  2  1  6  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  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  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 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>
53481009

> <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)-17-[(1R,4R)-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)-17-[(2R,5R)-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)-17-[(2R,5R)-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)-10,13-dimethyl-17-[(2R,5R)-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)-17-[(1R,4R)-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-BPWUYGJYSA-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)C1CC[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
26  2  6
3  15  5
4  30  6
5  31  5
6  32  6
7  33  3
9  19  5

$$$$
53477887
  -OEChem-03101714322D

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  3  0  0  0  0  0  0  0  0  0
   25.5795   -2.1074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   24.7135   -1.6074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   27.3917   -0.3027    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   25.5795   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8034   -2.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.3917   -1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7135   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9753   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   23.7954   -3.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8766   -1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6975   -3.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8112   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8600   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9287   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6809    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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

$$$$
53477696
  -OEChem-03101714322D

 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
    4.3599   -1.5502    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
    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
   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
    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
    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
    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
    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
    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
    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
    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
   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
    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
    3.4020   -4.0131    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
   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 15  2  0  0  0  0
  2 24  1  0  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 72  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 71  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53477696

> <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>
(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>
(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>
(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>
(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>
(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-QJFKPLHKSA-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(CCC(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>
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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  18  5
13  23  6
24  61  3
3  14  5
4  30  6
5  31  5
6  32  3
7  33  6

$$$$
52931520
  -OEChem-03101714322D

 74 77  0     1  0  0  0  0  0999 V2000
    7.9506   -3.9090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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  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
    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  1  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>
52931520

> <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,5R)-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,6R)-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,6R)-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,6R)-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,5R)-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-HNFKANRHSA-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](CCC[C@@H](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)CO

> <PUBCHEM_CACTVS_TPSA>
57.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
416.329

> <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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  19  5
14  24  6
25  2  5
28  30  5
4  15  5
5  31  6
6  32  5
7  33  6
8  34  6

$$$$
52931312
  -OEChem-03101714322D

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    7.3931   -1.3308    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -1.8308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.5431   -2.8723    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.7587   -0.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    1.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -3.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -1.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9821    1.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9391    2.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9176    2.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2283    3.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2068    3.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5605    3.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2664   -2.2501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972   -0.9058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1285    0.6441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -2.2024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.9448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    0.2518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504   -0.4385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -1.2455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.4161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5491   -3.4923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0433    0.7966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    0.6692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.2892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    0.6692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324   -0.8069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343   -0.7915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6475   -4.0201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787   -0.8425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635   -0.2177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388   -0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6490    0.5110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2423    1.0433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4103   -3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2085   -3.9019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -1.2162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -1.9029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4436    2.0828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5681    2.1302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5207    1.2547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4220   -3.9822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9186    2.7008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3253    2.1685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9382    1.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5315    2.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4209    3.8272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0219    4.3963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1464    4.4437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0990    3.5682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3347    2.8375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8135    3.5720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0790    4.0508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  6  0  0  0
  1 62  1  0  0  0  0
  2 24  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 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
 14 20  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 18  2  0  0  0  0
 16 21  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 25  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 59  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  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 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 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  END
> <PUBCHEM_COMPOUND_CID>
52931312

> <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>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAAgAFBIAAQAAUAAEgAAIEAOIyPCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(7S,8S,9S,10R,13R,14S,17R)-7-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-one

> <PUBCHEM_IUPAC_NAME>
(7S,8S,9S,10R,13R,14S,17R)-7-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-one

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(7S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-7-hydroxy-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/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/h16-18,21-25,29H,6-15H2,1-5H3/t18-,21-,22+,23+,24-,25+,26+,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RHAPOGOMBGUDQA-RQDYSCIWSA-N

> <PUBCHEM_XLOGP3_AA>
7.1

> <PUBCHEM_EXACT_MASS>
400.334

> <PUBCHEM_MOLECULAR_FORMULA>
C27H44O2

> <PUBCHEM_MOLECULAR_WEIGHT>
400.647

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2C(C=C4C3(CCC(=O)C4)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(=O)C4)C)O)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>
13  1  6
10  19  5
14  23  6
3  15  5
4  30  6
5  31  5
6  32  6
7  33  6

$$$$
50990813
  -OEChem-03101714322D

 76 79  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
    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  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
    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
   10.6838   -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
    2.8703   -2.5364    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
 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 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  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 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
 13 44  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  6  0  0  0
 14 45  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 18  2  0  0  0  0
 16 20  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
 19 52  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
 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 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>
50990813

> <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)-17-[(1R)-1,5-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)-10,13-dimethyl-17-[(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] formate

> <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] methanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
formic 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/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-FIPXNUQASA-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)C1CC[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>
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  31  6
5  32  5
6  33  6
7  12  3
9  19  5

$$$$
50990739
  -OEChem-03101714322D

 74 77  0     1  0  0  0  0  0999 V2000
    7.4149   -3.6324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5175    4.1245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.6010    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -1.6010    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -2.1010    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6610   -1.6010    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393   -0.2962    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5271   -0.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -1.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -2.1078    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6610   -0.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229   -1.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -3.1425    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6500    0.6543    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931    0.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -3.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -3.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -1.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587   -1.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4436    1.8127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2647   -2.1730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9382    1.3976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5315    1.9299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4209    3.5571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2274    2.5543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8206    3.0866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 63  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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 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
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 14 43  1  0  0  0  0
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 15 22  1  6  0  0  0
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 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
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 17 24  2  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 23  1  0  0  0  0
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 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
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 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
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 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>
50990739

> <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>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAEgAEBIAAQAAQAAEwAAIAQOIyPCPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(7R,9S,10R,13R,14S)-7-hydroxy-17-[(1R)-6-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-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/h14,17-18,21-25,28,30H,5-13,15-16H2,1-4H3/t17?,18-,21?,22+,23+,24-,25?,26+,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KVJVJJWIEXCECB-QWMOXQKLSA-N

> <PUBCHEM_XLOGP3_AA>
5.9

> <PUBCHEM_EXACT_MASS>
416.329

> <PUBCHEM_MOLECULAR_FORMULA>
C27H44O3

> <PUBCHEM_MOLECULAR_WEIGHT>
416.646

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCCC(C)C1CCC2C1(CCC3C2C(CC4=CC(=O)CCC34C)O)C)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)CO)C1CC[C@@H]2[C@@]1(CC[C@H]3C2[C@@H](CC4=CC(=O)CC[C@]34C)O)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>
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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  20  5
15  22  6
28  30  3
4  16  5
5  31  6
6  14  3
7  33  6
8  13  3

$$$$
46781728
  -OEChem-03101714322D

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  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 18  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 17  1  0  0  0  0
 13 42  1  0  0  0  0
 14 20  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 17  1  0  0  0  0
 16 23  2  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 22  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 25  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
 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 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 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  7  67   2  68   2  69   2  70   2  71   2  72   2  73   2
M  END
> <PUBCHEM_COMPOUND_CID>
46781728

> <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>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAEgAEBIAAQAAQAAEwAAIAQOIyPCPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-[(1R)-5,6,6,6-tetradeuterio-1-methyl-5-(trideuteriomethyl)hexyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-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/h15,17-18,21-25,29H,6-14,16H2,1-5H3/t18-,21-,22+,23+,24-,25+,26+,27-/m1/s1/i1D3,2D3,17D

> <PUBCHEM_IUPAC_INCHIKEY>
IOIZWEJGGCZDOL-CTNVFXSSSA-N

> <PUBCHEM_XLOGP3_AA>
7.3

> <PUBCHEM_EXACT_MASS>
407.378

> <PUBCHEM_MOLECULAR_FORMULA>
C27H44O2

> <PUBCHEM_MOLECULAR_WEIGHT>
407.69

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2C(CC4=CC(=O)CCC34C)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](CC4=CC(=O)CC[C@]34C)O)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>
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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  1  6
10  19  5
14  21  6
3  15  5
4  30  6
5  31  5
6  32  6
7  33  6

$$$$
46781321
  -OEChem-03101714322D

 74 77  0     1  0  0  0  0  0999 V2000
    6.5271    1.1692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4149   -3.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.3308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -1.3308    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5271   -1.8308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -1.3308    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.3393   -0.0261    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5271    0.1692    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.3393   -1.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -1.8376    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6610   -0.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229   -0.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -2.8723    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.6500    0.9244    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3931    0.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -2.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -3.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -1.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587   -0.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    1.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9821    1.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -1.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -3.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9391    2.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9176    2.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2283    3.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2068    3.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5605    3.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4587   -1.9473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -2.2501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1980   -1.0208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9518    0.0701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9901    0.4792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -2.2024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.9448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    0.2518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504   -0.4385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -1.2455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.4161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5491   -3.4923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0433    0.7966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    0.6692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.2892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    0.6692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -3.8760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -3.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324   -0.8069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343   -0.7915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787   -0.8425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635   -0.2177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388   -0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6490    0.5110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2423    1.0433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9901    1.4792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4436    2.0828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5681    2.1302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5207    1.2547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -1.2162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -1.9029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -4.0490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4220   -3.9822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9186    2.7008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3253    2.1685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9382    1.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5315    2.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4209    3.8272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3347    2.8375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0219    4.3963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1464    4.4437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0990    3.5682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8135    3.5720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0790    4.0508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 56  1  0  0  0  0
  2 14  1  0  0  0  0
  2 63  1  0  0  0  0
  3 25  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 10  1  0  0  0  0
  5 31  1  0  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  0  0  0  0
  8 13  1  0  0  0  0
  8 15  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
 10 13  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 17  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  1  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 18  1  0  0  0  0
 14 42  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  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
 16 46  1  0  0  0  0
 17 18  1  0  0  0  0
 17 24  2  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 23  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 26  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  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 25  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 24 25  1  0  0  0  0
 24 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 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 68  1  0  0  0  0
 29 69  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  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>
46781321

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
696

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAEgAEBIAAQAAQAAEwAAIAQOI6PSPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8R,10R,13R)-17-(1,5-dimethylhexyl)-7,12-dihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8R,10R,13R)-17-(1,5-dimethylhexyl)-7,12-dihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H44O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h13,16-17,20-25,29-30H,6-12,14-15H2,1-5H3/t17?,20?,21?,22?,23?,24?,25-,26-,27+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UQPYXHJTHPHOMM-AVNHHFCSSA-N

> <PUBCHEM_XLOGP3_AA>
6

> <PUBCHEM_EXACT_MASS>
416.329

> <PUBCHEM_MOLECULAR_FORMULA>
C27H44O3

> <PUBCHEM_MOLECULAR_WEIGHT>
416.646

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(C(CC3C2C(CC4=CC(=O)CCC34C)O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCCC(C)C1CCC2[C@@]1(C(CC3[C@H]2C(CC4=CC(=O)CC[C@]34C)O)O)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>
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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
9  1  3
11  20  5
15  22  3
14  2  3
4  16  5
5  10  3
6  32  5
7  12  3
8  13  3

$$$$
44265654
  -OEChem-03101714322D

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   10.1191   -2.6373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7206   -3.3276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5432   -4.8025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 51118  1  0  0  0  0
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 52119  1  0  0  0  0
 53120  1  0  0  0  0
 54 56  1  0  0  0  0
 54121  1  0  0  0  0
 54122  1  0  0  0  0
 55123  1  0  0  0  0
 55124  1  0  0  0  0
 56128  1  0  0  0  0
 56129  1  0  0  0  0
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 57130  1  0  0  0  0
 57131  1  0  0  0  0
 58133  1  0  0  0  0
 58134  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44265654

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1310

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
14

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
25

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PAJAAAAAAAAAAAAAAAAAAYAAAAA0YIEAAAAAAGCAAAAAGgAACCAADxSwgAMCCAAABxCAAiBCAAAAAAAgAAAACAAAAAgREAIAAQAiQAAFwAAPAAPA4PwPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy-hydroxy-phosphinothioyl]oxyethoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy-hydroxyphosphinothioyl]oxyethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_NAME>
2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy-hydroxyphosphinothioyl]oxyethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy-oxidanyl-phosphinothioyl]oxyethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy-hydroxy-thiophosphoryl]oxyethoxy]-6-methylol-tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C43H77O13PS/c1-29(2)7-6-8-30(3)34-11-12-35-33-10-9-31-27-32(13-15-42(31,4)36(33)14-16-43(34,35)5)52-23-21-50-19-17-49-18-20-51-22-25-54-57(48,58)55-26-24-53-41-40(47)39(46)38(45)37(28-44)56-41/h9,29-30,32-41,44-47H,6-8,10-28H2,1-5H3,(H,48,58)

> <PUBCHEM_IUPAC_INCHIKEY>
FKDFLTHDUSPADA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.8

> <PUBCHEM_EXACT_MASS>
864.482

> <PUBCHEM_MOLECULAR_FORMULA>
C43H77O13PS

> <PUBCHEM_MOLECULAR_WEIGHT>
865.11

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OCCOCCOCCOCCOP(=S)(O)OCCOC5C(C(C(C(O5)CO)O)O)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OCCOCCOCCOCCOP(=S)(O)OCCOC5C(C(C(C(O5)CO)O)O)O)C)C

> <PUBCHEM_CACTVS_TPSA>
207

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
864.482

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
58

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
50  10  3
51  11  3
16  28  3
17  23  3
18  26  3
19  24  3
20  25  3
22  32  3
27  37  3
36  3  3
52  55  3
53  8  3
49  9  3

$$$$
44263321
  -OEChem-03101714322D

 81 84  0     1  0  0  0  0  0999 V2000
    2.5357   -2.5247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3500   -4.3026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.5277    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -0.4723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2868   -0.9792    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2787   -2.0208    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750    0.8324    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1968   -0.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0628   -0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0628    1.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -2.5705    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750   -0.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586    0.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968    0.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -2.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -0.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    1.7829    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4037   -2.0280    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9288    1.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -0.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945    0.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8467   -3.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8466   -3.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    1.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5179    2.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    2.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    3.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    4.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7425    4.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0962    4.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -1.3176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2820   -2.8708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7148    0.9643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    1.5026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    1.5026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -1.3440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -1.0863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.3871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195    0.4424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    1.1103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    0.4200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7835   -3.0176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5818   -3.0145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -2.5942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -1.8984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681    0.0515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700    0.0669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783    2.3722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -2.6480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    1.5276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.1476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    1.5276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -0.3578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -1.0444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145    0.0160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993    0.6408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745    0.0256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3702   -3.0418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3732   -3.8388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3109   -3.7467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1587   -3.9704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3824   -3.1225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848    1.3695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    1.9018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    2.9413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    2.9887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    2.1131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    3.5593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    3.0270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0421   -4.8407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4739    2.5262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0672    3.0585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1781    3.6349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5577    5.2547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6821    5.3022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6347    4.4266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8704    3.6959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3492    4.4305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6147    4.9093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 19  1  1  1  0  0  0
  1 69  1  0  0  0  0
  2 23  1  0  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 10  1  0  0  0  0
  3 20  1  1  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 32  1  6  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 22  1  1  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 33  1  6  0  0  0
  7 13  1  0  0  0  0
  7 18  1  0  0  0  0
  7 34  1  6  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 16  1  0  0  0  0
 10 14  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 19  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  1  0  0  0
 12 13  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  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 16  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 21  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  6  0  0  0
 18 49  1  0  0  0  0
 19 21  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 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 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 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>
44263321

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
695

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwQIAAAAAAAEDAAAAAGgAACAAADxSggAICAAAAAgCAAgBAAAAAAAAgAAAACAAAAAgAEAIAAAAAQAAFgAAIAAOAwPAPgAAAAAAAAABAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,4R,5R,10S,13R,14R,17R)-17-[(1R)-1,5-dimethylhexyl]-4-(hydroxymethyl)-4,10,13-trimethyl-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,4R,5R,10S,13R,14R,17R)-4-(hydroxymethyl)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
(3S,4R,5R,10S,13R,14R,17R)-4-(hydroxymethyl)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,4R,5R,10S,13R,14R,17R)-4-(hydroxymethyl)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,4R,5R,10S,13R,14R,17R)-17-[(1R)-1,5-dimethylhexyl]-4,10,13-trimethyl-4-methylol-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H50O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h19-20,22-23,25-26,30-31H,7-18H2,1-6H3/t20-,22-,23+,25-,26+,27-,28-,29+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UVSRXDFMOZKKGE-WKYRUEGDSA-N

> <PUBCHEM_XLOGP3_AA>
8.2

> <PUBCHEM_EXACT_MASS>
430.381

> <PUBCHEM_MOLECULAR_FORMULA>
C29H50O2

> <PUBCHEM_MOLECULAR_WEIGHT>
430.717

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3=C2CCC4C3(CCC(C4(C)CO)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H]([C@@]4(C)CO)O)C)C

> <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>
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>
19  1  5
11  24  5
18  26  6
3  20  5
4  32  6
5  22  5
6  33  6
7  34  6

$$$$
44263319
  -OEChem-03101714322D

 79 82  0     1  0  0  0  0  0999 V2000
    2.5357   -2.7937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3500   -4.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.2586    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -0.7414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2868   -1.2483    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750    0.5633    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2787   -2.2899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -1.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2267   -3.7099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    3.2902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    2.7579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4739    2.2571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0672    2.7894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9567    4.4166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5577    4.9857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6821    5.0331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8704    3.4269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6147    4.6402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 20  1  1  1  0  0  0
  1 70  1  0  0  0  0
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  3 10  1  0  0  0  0
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  4  8  1  0  0  0  0
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  5  9  1  0  0  0  0
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  5 22  1  1  0  0  0
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  8  9  2  0  0  0  0
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 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 20  1  0  0  0  0
 14 23  1  1  0  0  0
 14 26  1  0  0  0  0
 15 16  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 21  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  1  6  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 21  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
 22 56  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
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 24 27  1  0  0  0  0
 24 62  1  0  0  0  0
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 25 64  1  0  0  0  0
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 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 71  1  0  0  0  0
 28 72  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  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 74  1  0  0  0  0
 31 75  1  0  0  0  0
 31 76  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44263319

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
722

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwQIAAAAAAAEDAAAAAGgAACAAADxSggAICAAAAAgCIAghQgAAAAAAgAAAACAEAAAgAEBYAAAAAQAAEoAAIAAOIyPCPgAAAAAAAAABAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,4S,5R,10S,13R,14R,17R)-17-[(1R)-1,5-dimethylhexyl]-3-hydroxy-4,10,13-trimethyl-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carbaldehyde

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,4S,5R,10S,13R,14R,17R)-3-hydroxy-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carboxaldehyde

> <PUBCHEM_IUPAC_NAME>
(3S,4S,5R,10S,13R,14R,17R)-3-hydroxy-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carbaldehyde

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,4S,5R,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-3-oxidanyl-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carbaldehyde

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,4S,5R,10S,13R,14R,17R)-17-[(1R)-1,5-dimethylhexyl]-3-hydroxy-4,10,13-trimethyl-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carbaldehyde

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h18-20,22-23,25-26,31H,7-17H2,1-6H3/t20-,22-,23+,25-,26+,27-,28-,29+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WWTBBRMTEFBUND-WKYRUEGDSA-N

> <PUBCHEM_XLOGP3_AA>
8

> <PUBCHEM_EXACT_MASS>
428.365

> <PUBCHEM_MOLECULAR_FORMULA>
C29H48O2

> <PUBCHEM_MOLECULAR_WEIGHT>
428.701

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3=C2CCC4C3(CCC(C4(C)C=O)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H]([C@@]4(C)C=O)O)C)C

> <PUBCHEM_CACTVS_TPSA>
37.3

> <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>
20  1  5
14  23  5
18  25  6
3  19  5
4  32  6
5  22  5
6  33  6
7  34  6

$$$$
44135458
  -OEChem-03101714322D

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    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
    3.8100   -4.3256    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
   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
   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
  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  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  9  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 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  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 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  END
> <PUBCHEM_COMPOUND_CID>
44135458

> <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>
(10R,13R)-17-(1,5-dimethylhexyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(10R,13R)-17-(1,5-dimethylhexyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-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/h17-19,22-25H,6-16H2,1-5H3/t19?,22?,23?,24?,25?,26-,27+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NYOXRYYXRWJDKP-RNMWJFICSA-N

> <PUBCHEM_XLOGP3>
8.4

> <PUBCHEM_EXACT_MASS>
384.339

> <PUBCHEM_MOLECULAR_FORMULA>
C27H44O

> <PUBCHEM_MOLECULAR_WEIGHT>
384.648

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCCC(C)C1CCC2[C@@]1(CCC3C2CCC4=CC(=O)CC[C@]34C)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>
2

> <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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  43  3
2  14  5
3  29  3
4  30  3
5  31  3
6  32  3
9  18  5

$$$$
42628074
  -OEChem-03101714322D

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    2.0000   -3.9299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5175    3.8479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8747    2.1531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.8776    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -1.8776    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -2.3776    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -1.8776    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393   -0.5728    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -0.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -2.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -2.3844    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6610   -0.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229   -1.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -3.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    0.3777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931    0.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -3.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -3.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -1.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587   -1.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    0.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9821    1.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -2.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -3.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -3.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9391    1.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9176    1.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2283    2.6912    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5605    3.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2068    2.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -2.7228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -2.7969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972   -1.4526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1790   -0.4410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    0.0974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    0.0974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -2.7492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -2.4915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490   -0.2950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504   -0.9852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -1.7923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.9628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -3.9995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -3.3036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0433    0.2498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    0.1224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.7424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    0.1224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -4.4228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -4.4197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324   -1.3537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343   -1.3383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787   -1.3892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635   -0.7645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388   -1.3797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6490   -0.0358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2423    0.4965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4436    1.5360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5681    1.5834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5207    0.7079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -1.7630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -2.4497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -4.5957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9186    2.1541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3253    1.6218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9382    1.1210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5315    1.6533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4209    3.2805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0219    3.8495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1464    3.8969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0990    3.0214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1241    3.9758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  2  0  0  0  0
  2 30  1  0  0  0  0
  2 72  1  0  0  0  0
  3 30  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 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 19  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 18  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 22  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 24  2  0  0  0  0
 18 49  1  0  0  0  0
 18 50  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
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 26  1  0  0  0  0
 21 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 25  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
 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  1  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
 29 71  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
42628074

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
724

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAADwSAgAACCAAAAgCIAqDSCAAAAAAgAAAACAEAAEgAABIAAQAAQAAEgAAIAQOIyOCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-heptanoic acid

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,6R)-6-[(8S,9S,10R,13R,14S,17R)-3-keto-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-enanthic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H42O3/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/h16-18,21-24H,5-15H2,1-4H3,(H,29,30)/t17-,18-,21+,22-,23+,24+,26+,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PSXQJZDFWDKBIP-MNVVPKPGSA-N

> <PUBCHEM_XLOGP3_AA>
7.1

> <PUBCHEM_EXACT_MASS>
414.313

> <PUBCHEM_MOLECULAR_FORMULA>
C27H42O3

> <PUBCHEM_MOLECULAR_WEIGHT>
414.63

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCCC(C)C(=O)O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCC[C@@H](C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C

> <PUBCHEM_CACTVS_TPSA>
54.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
414.313

> <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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  20  5
15  22  6
28  29  5
4  16  5
5  31  6
6  32  5
7  33  6
8  34  6

$$$$
40579073
  -OEChem-03101714322D

 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  1  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
    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
    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
   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
 24  1  1  1  0  0  0
  1 67  1  0  0  0  0
  2 30  1  0  0  0  0
  2 74  1  0  0  0  0
  3 30  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 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
 14 44  1  0  0  0  0
 15 23  1  0  0  0  0
 15 25  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 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
 18 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 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 26  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 68  1  0  0  0  0
 27 69  1  0  0  0  0
 28 29  1  1  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
M  END
> <PUBCHEM_COMPOUND_CID>
40579073

> <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>
(2R,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>
(2R,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>
(2R,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>
(2R,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>
(2R,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-KQOPCUSDSA-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](CCC[C@@H](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>
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
28  29  5
4  16  5
5  31  6
6  32  5
7  33  6
8  34  6

$$$$
25009317
  -OEChem-03101714322D

127130  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  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  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  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
    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
   23.0470   -2.2240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   20.9671   -1.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   18.9986   -4.1816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   17.8530   -2.1795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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 31 94  1  0  0  0  0
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 33 34  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
 37 38  1  0  0  0  0
 37105  1  0  0  0  0
 37106  1  0  0  0  0
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 38107  1  0  0  0  0
 38108  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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 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
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 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>
25009317

> <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>
[(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] octadecanoate

> <PUBCHEM_IUPAC_CAS_NAME>
octadecanoic 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] octadecanoate

> <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] octadecanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
stearic 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/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-QAYFBHNISA-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)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>
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  3
14  24  6
3  15  5
4  10  3
5  13  3
6  11  3
7  51  6
9  19  5

$$$$
24755589
  -OEChem-03101714322D

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    7.3931   -1.3308    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -1.8308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -1.3308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393   -0.0261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    0.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -1.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -1.8376    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6610   -0.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229   -0.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -2.8723    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6500    0.9244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931    0.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -2.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8242   -1.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2423    1.0433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4436    2.0828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5681    2.1302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5207    1.2547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -1.2162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -1.9029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -4.0490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4220   -3.9822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9186    2.7008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3253    2.1685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250    1.6981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4209    3.8272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1922    1.6710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0219    4.3963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1464    4.4437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0990    3.5682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3347    2.8375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8135    3.5720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 63  1  0  0  0  0
  2 25  2  0  0  0  0
  3 27  1  0  0  0  0
  3 68  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
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 11 19  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 18  1  0  0  0  0
 14 43  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  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 24  2  0  0  0  0
 18 48  1  0  0  0  0
 18 49  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
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 26  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 25  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 24 25  1  0  0  0  0
 24 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 66  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 67  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 69  1  0  0  0  0
 30 70  1  0  0  0  0
 30 71  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24755589

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
696

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAEgAEBIAAQAAQAAEwAAIAQOIyPCPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-17-[(2R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(7R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-oxidanyl-heptan-2-yl]-7-oxidanyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H44O3/c1-16(2)23(29)9-6-17(3)20-7-8-21-25-22(11-13-27(20,21)5)26(4)12-10-19(28)14-18(26)15-24(25)30/h14,16-17,20-25,29-30H,6-13,15H2,1-5H3/t17-,20-,21+,22+,23?,24-,25+,26+,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LFFHZNXDGBQZCO-XGEBBOSUSA-N

> <PUBCHEM_XLOGP3_AA>
5.8

> <PUBCHEM_EXACT_MASS>
416.329

> <PUBCHEM_MOLECULAR_FORMULA>
C27H44O3

> <PUBCHEM_MOLECULAR_WEIGHT>
416.646

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(CCC(C)C1CCC2C1(CCC3C2C(CC4=CC(=O)CCC34C)O)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCC(C(C)C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](CC4=CC(=O)CC[C@]34C)O)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>
14  1  6
11  20  5
15  22  6
27  3  3
4  16  5
5  31  6
6  32  5
7  33  6
8  34  6

$$$$
24755588
  -OEChem-03101714322D

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   12.0790    4.0508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1464    4.4437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0990    3.5682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  6  0  0  0
  1 57  1  0  0  0  0
 15  2  1  6  0  0  0
  2 64  1  0  0  0  0
  3 26  2  0  0  0  0
  4 28  1  0  0  0  0
  4 69  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 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 12  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
 11 14  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 18  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  1  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 19  1  0  0  0  0
 15 43  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  6  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 19  1  0  0  0  0
 18 25  2  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 24  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 27  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  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 26  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
 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 67  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 68  1  0  0  0  0
 30 70  1  0  0  0  0
 30 71  1  0  0  0  0
 30 73  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
M  END
> <PUBCHEM_COMPOUND_CID>
24755588

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
729

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAEgAEBIAAQAAQAAEwAAIAQOI6PSPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(7R,8R,9S,10R,12S,13R,14S,17R)-7,12-dihydroxy-17-[(2R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_NAME>
(7R,8R,9S,10R,12S,13R,14S,17R)-7,12-dihydroxy-17-[(2R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(7R,8R,9S,10R,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-oxidanyl-heptan-2-yl]-7,12-bis(oxidanyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H44O4/c1-15(2)22(29)9-6-16(3)19-7-8-20-25-21(14-24(31)27(19,20)5)26(4)11-10-18(28)12-17(26)13-23(25)30/h12,15-16,19-25,29-31H,6-11,13-14H2,1-5H3/t16-,19-,20+,21+,22?,23-,24+,25+,26+,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JZKUXZQOULZTIJ-GZQVFMGISA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
432.324

> <PUBCHEM_MOLECULAR_FORMULA>
C27H44O4

> <PUBCHEM_MOLECULAR_WEIGHT>
432.645

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(CCC(C)C1CCC2C1(C(CC3C2C(CC4=CC(=O)CCC34C)O)O)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCC(C(C)C)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](CC4=CC(=O)CC[C@]34C)O)O)C

> <PUBCHEM_CACTVS_TPSA>
77.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
432.324

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  1  6
12  21  5
16  23  6
15  2  6
28  4  3
5  17  5
6  32  6
7  33  5
8  34  6
9  35  6

$$$$
24755528
  -OEChem-03101714322D

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    2.0000   -3.6533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5175    4.1245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6451   -3.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -1.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6285    0.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9821    1.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -2.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -3.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -3.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9391    1.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2283    2.9678    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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   10.5605    3.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3787   -1.1126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635   -0.4878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6490    0.2409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4436    1.8127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5681    1.8601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5207    0.9845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -1.4864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -2.1730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -4.3191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4220   -4.2524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9186    2.4307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 10  1  1  6  0  0  0
  1 57  1  0  0  0  0
 15  2  1  6  0  0  0
  2 64  1  0  0  0  0
  3 26  2  0  0  0  0
  4 30  1  0  0  0  0
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  5 10  1  0  0  0  0
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  6  7  1  0  0  0  0
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  6 32  1  6  0  0  0
  7  8  1  0  0  0  0
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  7 33  1  1  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
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 10 13  1  0  0  0  0
 10 36  1  0  0  0  0
 11 14  1  0  0  0  0
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 11 38  1  0  0  0  0
 12 18  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  1  0  0  0
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 13 40  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 19  1  0  0  0  0
 15 43  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  6  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 19  1  0  0  0  0
 18 25  2  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 24  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 27  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  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 26  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
 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 67  1  0  0  0  0
 28 68  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
 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>
24755528

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
716

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAEgAEBIAAQAAQAAEwAAIAQOI6PSPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H44O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h12,16-17,20-25,28,30-31H,5-11,13-15H2,1-4H3/t16?,17-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WOODKECARRKLJJ-DIJRFRLPSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
432.324

> <PUBCHEM_MOLECULAR_FORMULA>
C27H44O4

> <PUBCHEM_MOLECULAR_WEIGHT>
432.645

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCCC(C)C1CCC2C1(C(CC3C2C(CC4=CC(=O)CCC34C)O)O)C)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)CO)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](CC4=CC(=O)CC[C@]34C)O)O)C

> <PUBCHEM_CACTVS_TPSA>
77.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
432.324

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  1  6
12  21  5
16  23  6
15  2  6
29  31  3
5  17  5
6  32  6
7  33  5
8  34  6
9  35  6

$$$$
23679068
  -OEChem-03101714322D

 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

$$$$
23619279
  -OEChem-03101714322D

 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
    5.6610   -1.6074    0.0000 C   0  0  2  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
    4.7510   -2.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -2.1074    0.0000 C   0  0  0  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
    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
    4.7430   -3.1559    0.0000 C   0  0  3  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
    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
    6.5431   -3.1489    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
    9.6285    0.8540    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
    2.8680   -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
    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
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    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
    4.7454   -3.7759    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
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    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
    5.2478   -4.1527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -4.1496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0836   -3.4527    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
    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
    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
  1 23  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  1  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 29  1  6  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  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 31  1  6  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  1  0  0  0
  7 17  2  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  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 16  1  0  0  0  0
 12 19  1  0  0  0  0
 12 40  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  6  0  0  0
 13 41  1  0  0  0  0
 14 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 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 50  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
 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 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
 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>
23619279

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(9R,10S,13R,14R,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-1,2,4,5,6,9,11,12,14,15,16,17-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/h10,18-20,23-25H,6-9,11-17H2,1-5H3/t19-,20?,23-,24+,25+,26+,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FLRPNSKUGCVRRB-BZTUEVPBSA-N

> <PUBCHEM_XLOGP3_AA>
7.9

> <PUBCHEM_EXACT_MASS>
384.339

> <PUBCHEM_MOLECULAR_FORMULA>
C27H44O

> <PUBCHEM_MOLECULAR_WEIGHT>
384.648

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2=CCC4C3(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]3C2=CCC4[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>
6

> <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>
12  16  3
13  22  6
2  14  5
3  29  6
4  30  6
5  31  6
6  18  5

$$$$
22296562
  -OEChem-03101714322D

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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
  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 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>
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

$$$$
22296485
  -OEChem-03101714322D

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    3.4090   -1.4582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9680    1.8062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0924    1.8536    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
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  4  9  1  0  0  0  0
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 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 20  1  0  0  0  0
 14 22  1  6  0  0  0
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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 17  1  0  0  0  0
 16 23  2  0  0  0  0
 17 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 25  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 58  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
 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 69  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 70  1  0  0  0  0
 29 71  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22296485

> <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>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAIAAAAgAAAACAFAAEgAEBIAAQAAQAAEwAAIAQOIyPCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-11-12-22-20-10-9-19-15-24(28)25(29)16-27(19,5)23(20)13-14-26(21,22)4/h15,17-18,20-23,25,29H,6-14,16H2,1-5H3/t18-,20+,21-,22+,23+,25-,26-,27+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NFZDPXCPUNTQJE-ADNBUJSVSA-N

> <PUBCHEM_XLOGP3_AA>
8

> <PUBCHEM_EXACT_MASS>
400.334

> <PUBCHEM_MOLECULAR_FORMULA>
C27H44O2

> <PUBCHEM_MOLECULAR_WEIGHT>
400.647

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4=CC(=O)C(CC34C)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]2CCC4=CC(=O)[C@@H](C[C@]34C)O)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>
13

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
21  1  6
10  19  5
14  22  6
3  15  5
4  30  6
5  31  5
6  32  6
7  33  6

$$$$
22296455
  -OEChem-03101714322D

 77 80  0     1  0  0  0  0  0999 V2000
    4.7607   -0.6076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -3.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6305   -0.1143    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  2  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
    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
    5.6151   -2.1143    0.0000 C   0  0  2  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
    4.6717   -3.7056    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
    3.7404   -2.0781    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
    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
    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
   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
    3.5358   -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
    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
    4.7655    0.0123    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
   11.8860    4.1197    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
   11.0105    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 23  1  0  0  0  0
  1 65  1  0  0  0  0
 24  2  1  1  0  0  0
  2 29  1  0  0  0  0
  3 23  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 10  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 11  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 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 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 23  1  1  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 21  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 20  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 24  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 26  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
 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 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 66  1  0  0  0  0
 27 67  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 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
M  END
> <PUBCHEM_COMPOUND_CID>
22296455

> <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>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICCAAABgCIAiDSCAAAAAAgAAAACAEAAAgAABIAAQAAQAAEwAAIAAOI7PzPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H46O3/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-5)13-16-28(20,26(29)30)25(22)14-15-27(23,24)4/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>
SDBSFMWLWBNGOT-ROUDTPAMSA-N

> <PUBCHEM_XLOGP3_AA>
7.8

> <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)C(=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)OC)C(=O)O)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>
12  23  5
15  25  6
24  2  5
4  16  5
5  32  6
6  33  5
7  34  6
8  35  6

$$$$
22213559
  -OEChem-03101714322D

 77 80  0     1  0  0  0  0  0999 V2000
    2.5357   -3.9691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0532    3.8087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4104    2.1139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -0.9168    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -1.9168    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -2.4168    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -1.9168    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750   -0.6120    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -2.4236    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -2.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -0.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -1.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -3.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    0.3385    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    0.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -3.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -1.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -1.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -4.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -2.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    0.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -3.4724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5179    1.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    1.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    1.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    2.6520    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.0962    3.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7425    2.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0317    4.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -2.7620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -2.8361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -1.4918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7148   -0.4801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    0.0582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    0.0582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -2.7884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -2.5307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847   -0.3342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -1.0244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7780    0.4574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -4.0924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    1.4969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    1.5443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    0.6687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    2.1149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -3.6570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4739    1.0818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0672    1.6141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9567    3.2413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5577    3.8103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6821    3.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6347    2.9822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6384    4.1428    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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  4  9  1  0  0  0  0
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  6  7  1  0  0  0  0
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 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
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 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
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 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
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 22 59  1  0  0  0  0
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 23 61  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
 26 67  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 30  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
 31 75  1  0  0  0  0
 31 76  1  0  0  0  0
 31 77  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22213559

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
698

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICCAAABgCIAiDSCAAAAAAgAAAACAEAAAgAEBIAAQAAQAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (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-heptanoate

> <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 methyl ester

> <PUBCHEM_IUPAC_NAME>
methyl (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-methylheptanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (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-heptanoate

> <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 methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H46O3/c1-18(7-6-8-19(2)26(30)31-5)23-11-12-24-22-10-9-20-17-21(29)13-15-27(20,3)25(22)14-16-28(23,24)4/h9,18-19,21-25,29H,6-8,10-17H2,1-5H3/t18-,19?,21+,22+,23-,24+,25+,27+,28-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RVFZGHXHOQRLSD-BCXAENEVSA-N

> <PUBCHEM_XLOGP3_AA>
7.4

> <PUBCHEM_EXACT_MASS>
430.345

> <PUBCHEM_MOLECULAR_FORMULA>
C28H46O3

> <PUBCHEM_MOLECULAR_WEIGHT>
430.673

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C(=O)OC)[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>
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>
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  29  3
4  16  5
5  32  6
6  33  5
7  34  6
8  35  6

$$$$
22213514
  -OEChem-03101714322D

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 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 33  1  0  0  0  0
 29 73  1  0  0  0  0
 30 32  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
 34 80  1  0  0  0  0
 34 81  1  0  0  0  0
 34 82  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22213514

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
802

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiDSCAAAAAAgAAAACAEAAAgAABIAAQACAAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-acetyloxy-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 methyl ester

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-acetoxy-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 methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H48O4/c1-19(8-7-9-20(2)28(32)33-6)25-12-13-26-24-11-10-22-18-23(34-21(3)31)14-16-29(22,4)27(24)15-17-30(25,26)5/h10,19-20,23-27H,7-9,11-18H2,1-6H3/t19-,20?,23+,24+,25-,26+,27+,29+,30-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OYCHCNMHBPZJNI-VOQJFCGUSA-N

> <PUBCHEM_XLOGP3_AA>
8

> <PUBCHEM_EXACT_MASS>
472.355

> <PUBCHEM_MOLECULAR_FORMULA>
C30H48O4

> <PUBCHEM_MOLECULAR_WEIGHT>
472.71

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C(=O)OC)[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>
52.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
472.355

> <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>
25  1  5
11  21  5
16  26  6
29  31  3
5  17  5
6  35  6
7  36  5
8  37  6
9  38  6

$$$$
22212754
  -OEChem-03101714322D

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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
   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
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    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  3  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
    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
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    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
   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 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 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 18  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 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  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 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 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>
22212754

> <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>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAAAAAADxSggAICCAAABACIAiDSCAAAAAAgAAAACAAAAAgABAIAIQACEAAEgAAIIAOAwPAPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(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-3-yl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(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-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(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-3-yl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(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-3-yl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(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-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/h18-20,23-27H,7-17H2,1-6H3/t20-,23?,24+,25-,26+,27+,28+,29-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NHRJQCJMNNAOOV-MEKCMURWSA-N

> <PUBCHEM_XLOGP3_AA>
9.2

> <PUBCHEM_EXACT_MASS>
428.365

> <PUBCHEM_MOLECULAR_FORMULA>
C29H48O2

> <PUBCHEM_MOLECULAR_WEIGHT>
428.701

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4=CC(CCC34C)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]2CCC4=CC(CC[C@]34C)OC(=O)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>
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
14  23  6
3  15  5
4  32  6
5  33  5
6  34  6
7  35  6
9  19  5

$$$$
22212721
  -OEChem-03101714322D

107112  0     1  0  0  0  0  0999 V2000
    7.1961   -4.6654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3359   -3.1621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7136    3.1124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3599    2.5743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7205   -7.6521    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.6454    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.4525   -7.6587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -3.1488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2884    7.6587    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   21.5811    6.5826    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.9992    6.5020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9383    4.8877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5884   -7.1554    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8680   -4.1488    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   17.9777    6.7082    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   21.2704    5.6321    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.5892   -1.6131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5892   -2.6131    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7232   -3.1131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8571   -2.6131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5354   -1.3084    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7232   -1.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9472   -3.1200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5354   -2.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8571   -1.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1190   -2.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7392   -4.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8461   -0.3579    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.9391   -4.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0203   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8412   -4.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9548   -2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0037   -4.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0724   -3.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8246   -0.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0641   -4.1688    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.1782    0.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1352    0.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1138    1.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4244    1.9556    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3320   -4.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4029    2.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7566    2.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -4.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4602   -5.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923   -6.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6921    3.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7282   -5.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0028    4.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9813    4.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3349    5.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6456    5.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2919    5.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6241    6.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6791   -3.4583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4625   -3.5324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5933   -2.1881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3751   -1.1765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1217   -0.6382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3246   -0.6382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2844   -3.4848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0728   -3.2271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6451   -1.0305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2466   -1.7208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5799   -2.5278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5799   -1.6984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9573   -4.7350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3484   -4.0391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2394   -0.4857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2092   -0.6131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5892    0.0069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9692   -0.6131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4285   -2.0892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6304   -2.0738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8436   -5.3024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5748   -2.1248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9596   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8679   -2.4985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4608   -3.1852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8452   -0.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4384   -0.2390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0629   -4.7888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6397    0.8005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7642    0.8479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7168   -0.0276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1147    1.4185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5214    0.8862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1343    0.3854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7276    0.9178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6170    2.5449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4235    1.5422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0167    2.0745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2180    3.1140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3425    3.1614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2951    2.2859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6024   -3.5354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9960   -5.9708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1901   -5.9600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3953    4.0138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7282    4.8856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8167    6.7595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 37  1  0  0  0  0
  1 42  1  0  0  0  0
  2 42  2  0  0  0  0
  3 43  1  0  0  0  0
  3 50  1  0  0  0  0
  4 50  2  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 48  1  0  0  0  0
 14 49  1  0  0  0  0
 15 55  1  0  0  0  0
 16 56  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 29  1  1  0  0  0
 18 19  1  0  0  0  0
 18 24  1  0  0  0  0
 18 58  1  6  0  0  0
 19 20  1  0  0  0  0
 19 27  1  0  0  0  0
 19 59  1  1  0  0  0
 20 23  1  0  0  0  0
 20 25  1  0  0  0  0
 20 60  1  6  0  0  0
 21 26  1  0  0  0  0
 21 28  1  0  0  0  0
 21 61  1  6  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 30  1  0  0  0  0
 23 31  1  0  0  0  0
 23 33  1  1  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 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
 27 32  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 28 36  1  0  0  0  0
 28 38  1  6  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 32  2  0  0  0  0
 30 34  1  0  0  0  0
 31 35  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
 33 79  1  0  0  0  0
 33 80  1  0  0  0  0
 33 81  1  0  0  0  0
 34 37  1  0  0  0  0
 34 82  1  0  0  0  0
 34 83  1  0  0  0  0
 35 37  1  0  0  0  0
 35 84  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
 36 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 40  1  0  0  0  0
 39 92  1  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
 40 95  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 41 96  1  0  0  0  0
 42 45  1  0  0  0  0
 43 97  1  0  0  0  0
 43 98  1  0  0  0  0
 44 99  1  0  0  0  0
 44100  1  0  0  0  0
 44101  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 46 49  1  0  0  0  0
 46102  1  0  0  0  0
 47 48  2  0  0  0  0
 47103  1  0  0  0  0
 48 51  1  0  0  0  0
 49 51  2  0  0  0  0
 50 52  1  0  0  0  0
 51104  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
 53 56  1  0  0  0  0
 53105  1  0  0  0  0
 54 55  2  0  0  0  0
 54106  1  0  0  0  0
 55 57  1  0  0  0  0
 56 57  2  0  0  0  0
 57107  1  0  0  0  0
M  CHG  8   5  -1   6  -1   9  -1  10  -1  13   1  14   1  15   1  16   1
M  END
> <PUBCHEM_COMPOUND_CID>
22212721

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1540

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/vAAAAAAAAAAAAAAAAAAAAYAAAAAwYMGCAAAAAGCBQAAAHgAEAAAADxyhmAIyyIAQRACJAiTSSwCCAAAkAgAgiAEAbMoIJjKA9dmCMQBkwAEI6Ye8yPCPgAAAQAQAAADAAASACCAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(6R)-6-[(8S,9S,10R,13R,14S,17R)-3-(3,5-dinitrobenzoyl)oxy-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] 3,5-dinitrobenzoate

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(6R)-6-[(8S,9S,10R,13R,14S,17R)-3-(3,5-dinitrophenyl)carbonyloxy-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] 3,5-dinitrobenzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,5-dinitrobenzoic acid [(6R)-6-[(8S,9S,10R,13R,14S,17R)-3-(3,5-dinitrobenzoyl)oxy-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] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C41H50N4O12/c1-24(23-56-38(46)26-16-29(42(48)49)21-30(17-26)43(50)51)6-5-7-25(2)35-10-11-36-34-9-8-28-20-33(12-14-40(28,3)37(34)13-15-41(35,36)4)57-39(47)27-18-31(44(52)53)22-32(19-27)45(54)55/h8,16-19,21-22,24-25,33-37H,5-7,9-15,20,23H2,1-4H3/t24?,25-,33?,34+,35-,36+,37+,40+,41-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NYIKUHFYLOVPNT-NZIXWQATSA-N

> <PUBCHEM_XLOGP3_AA>
10.9

> <PUBCHEM_EXACT_MASS>
790.343

> <PUBCHEM_MOLECULAR_FORMULA>
C41H50N4O12

> <PUBCHEM_MOLECULAR_WEIGHT>
790.867

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C5=CC(=CC(=C5)[N+](=O)[O-])[N+](=O)[O-])C)C)COC(=O)C6=CC(=CC(=C6)[N+](=O)[O-])[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)COC(=O)C1=CC(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CCC(C5)OC(=O)C6=CC(=CC(=C6)[N+](=O)[O-])[N+](=O)[O-])C)C

> <PUBCHEM_CACTVS_TPSA>
236

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
790.343

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
57

> <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>
37  1  3
17  29  5
18  58  6
19  59  5
20  60  6
21  61  6
23  33  5
28  38  6
41  44  3
45  46  8
45  47  8
46  49  8
47  48  8
48  51  8
49  51  8
52  53  8
52  54  8
53  56  8
54  55  8
55  57  8
56  57  8

$$$$
22211708
  -OEChem-03101714322D

 99102  0     1  0  0  0  0  0999 V2000
    2.8641   -3.2192    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   13.9350    3.1048    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    3.7282   -3.7225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9565    2.8986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1213   -0.6702    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1213   -1.6702    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2552   -2.1702    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3892   -1.6702    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0675   -0.3655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2552   -0.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4792   -2.1770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0675   -1.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3892   -0.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6511   -1.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2713   -3.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3781    0.5851    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1213    0.3298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4712   -3.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5524   -1.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3733   -3.7394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4869   -1.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5358   -3.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6045   -2.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3567    0.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -3.2259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7103    1.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6673    1.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6458    1.9480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3137    1.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3608   -4.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3674   -2.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2922    1.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0030    0.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9135    3.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7288    4.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1412    2.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2112   -2.5154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9946   -2.5895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1253   -1.2452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9072   -0.2336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6538    0.3048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8567    0.3048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8164   -2.5418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6049   -2.2841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1772   -0.0876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7786   -0.7778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1120   -1.5849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1120   -0.7555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4893   -3.7921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8804   -3.0962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5708    1.1744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7413    0.3298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1213    0.9498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5013    0.3298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9606   -1.1463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1625   -1.1309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3756   -4.3594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1069   -1.1818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4917   -0.5571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8669   -1.1723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1385   -4.2443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9367   -4.2412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3999   -1.5556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9928   -2.2423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3772    0.1716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9705    0.7039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5949   -3.8459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1718    1.7434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2962    1.7908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2488    0.9153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6468    2.3615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0535    1.8292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2318    2.4095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5063    1.7930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9032   -2.6672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6795   -1.8194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8317   -2.0430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8250   -3.7712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0487   -4.6190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8965   -4.3953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -2.1801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.4038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -3.2516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4137    0.4458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8104   -0.3361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5923    0.0606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4200    0.8033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8988    1.5378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1643    2.0166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5345    1.9984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2691    1.5196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7479    2.2541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3354    4.2111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6009    4.6899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1221    3.9554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0414    2.7043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5202    3.4388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7856    3.9177    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
 28  4  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 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
 29 33  1  0  0  0  0
 29 34  1  0  0  0  0
 29 75  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 94  1  0  0  0  0
 36 95  1  0  0  0  0
 36 96  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>
22211708

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
823

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAwAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGhAAAEAADxSggAJCAAAAAAGAAiBCAAAAAAAgAAAACAAAAAgAAAIAAQAAAAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1R,4R)-4-[(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-isopropyl-pentoxy]-trimethyl-silane

> <PUBCHEM_IUPAC_CAS_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R,5R)-6-methyl-5-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,5R)-6-methyl-5-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,5R)-6-methyl-5-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>
[(1R,4R)-4-[(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-isopropyl-pentoxy]-trimethyl-silane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C33H62O2Si2/c1-23(2)31(35-37(9,10)11)17-12-24(3)28-15-16-29-27-14-13-25-22-26(34-36(6,7)8)18-20-32(25,4)30(27)19-21-33(28,29)5/h13,23-24,26-31H,12,14-22H2,1-11H3/t24-,26+,27+,28-,29+,30+,31-,32+,33-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IDFZCXSXIWKWOC-UQEULKLNSA-N

> <PUBCHEM_EXACT_MASS>
546.429

> <PUBCHEM_MOLECULAR_FORMULA>
C33H62O2Si2

> <PUBCHEM_MOLECULAR_WEIGHT>
547.027

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CC[C@H](C(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>
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>
11  21  5
16  26  6
25  3  5
28  4  5
5  17  5
6  38  6
7  39  5
8  40  6
9  41  6

$$$$
21765298
  -OEChem-03101714322D

 78 81  0     1  0  0  0  0  0999 V2000
    6.5130   -4.1911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -3.1742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2572   -0.1219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2572   -1.1219    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3912   -1.6219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5251   -1.1219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6151   -1.6287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2034    0.1828    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3912    0.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5251   -0.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2034   -1.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6071   -2.6703    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7870   -0.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4072   -2.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6883   -1.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2572    0.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5141    1.1334    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.6717   -3.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4322    2.3391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3848    1.4636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7827    2.9098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1894    2.3774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8023    1.8767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3955    2.4090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -2.1352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.3588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -3.2066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2850    4.0362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1988    3.0464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8860    4.6052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0105    4.6526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9631    3.7771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6776    3.7809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9430    4.2597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
 22  2  1  1  0  0  0
  2 27  1  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 16  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 14  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 15  1  0  0  0  0
  7 20  1  1  0  0  0
  8 13  1  0  0  0  0
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  8 34  1  6  0  0  0
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  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
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 11 39  1  0  0  0  0
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 12 19  1  0  0  0  0
 12 41  1  6  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 18  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 21  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
 16 50  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  6  0  0  0
 17 51  1  0  0  0  0
 19 22  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
 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 25  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
 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 28  1  0  0  0  0
 26 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 30  1  0  0  0  0
 28 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 77  1  0  0  0  0
 29 78  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>
21765298

> <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>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDAAAAAGgAAAAAADxSggAICAAAABAAIAIAQAAAAAAAAAAAAAAEAAAAAABIAAAAAAAAEAAAAAAGKyPCPgAAAAAAAAADAAAYAACAAAQAACAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,5S,8S,9S,10R,13R,14S,17R)-3-methoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H48O2/c1-18(2)8-7-9-19(3)22-10-11-23-21-17-26(29)25-16-20(30-6)12-14-28(25,5)24(21)13-15-27(22,23)4/h18-25H,7-17H2,1-6H3/t19-,20+,21+,22-,23+,24+,25-,27-,28-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GGNMCEMUZBBANL-SHAKVYGTSA-N

> <PUBCHEM_XLOGP3_AA>
8.3

> <PUBCHEM_EXACT_MASS>
416.365

> <PUBCHEM_MOLECULAR_FORMULA>
C28H48O2

> <PUBCHEM_MOLECULAR_WEIGHT>
416.69

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC(=O)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(=O)[C@@H]4[C@@]3(CC[C@@H](C4)OC)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  41  6
17  24  6
22  2  5
3  16  5
4  31  6
5  32  5
6  33  6
7  20  5
8  34  6

$$$$
21670674
  -OEChem-03101714322D

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    9.8611    2.3919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8114   -4.5177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8853   -4.5135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0601    2.6386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1574    3.3334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6598    1.3524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5353    1.3050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5827    2.1805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5577    4.6197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6821    4.6671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6347    3.7915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8704    3.0608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3492    3.7954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6147    4.2742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 21  1  1  1  0  0  0
  1 67  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 17  1  1  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 31  1  6  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  4 18  1  1  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  5 32  1  6  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 19  1  0  0  0  0
  8 33  1  6  0  0  0
  9 10  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 12  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 15  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 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 22  1  0  0  0  0
 16 23  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 52  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 21  1  0  0  0  0
 19 25  2  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 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
 26 27  1  0  0  0  0
 26 28  1  6  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
 28 71  1  0  0  0  0
 28 72  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 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>
21670674

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
701

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAEDAAAAAGgAACAAADxSggAICAAAAAgCAAgBCAAAAAAAgAAAACAAAAAgAFAIAAQAAQAAEgAAIEAOAwPAPgAAAAAAAAABAAAYAACAAAAAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,5R,9R,10R,13R,17R)-10,13-dimethyl-4-methylene-17-[(1R,4R)-1,4,5-trimethylhexyl]-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,5R,9R,10R,13R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-4-methylene-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
(3S,5R,9R,10R,13R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-4-methylidene-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,5R,9R,10R,13R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-4-methylidene-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,5R,9R,10R,13R,17R)-10,13-dimethyl-4-methylene-17-[(1R,4R)-1,4,5-trimethylhexyl]-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H48O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h18-20,23-24,26-27,30H,5,8-17H2,1-4,6-7H3/t19-,20-,23-,24+,26+,27+,28-,29+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BDIHZBORJCSTHA-TYRJJJPYSA-N

> <PUBCHEM_XLOGP3_AA>
7.9

> <PUBCHEM_EXACT_MASS>
412.371

> <PUBCHEM_MOLECULAR_FORMULA>
C29H48O

> <PUBCHEM_MOLECULAR_WEIGHT>
412.702

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(C)CCC(C)C1CCC2=C3CCC4C(=C)C(CCC4(C3CCC12C)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CC[C@@H](C)C(C)C)[C@H]1CCC2=C3CC[C@H]4C(=C)[C@H](CC[C@@]4([C@H]3CC[C@]12C)C)O

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
412.371

> <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>
21  1  5
16  23  6
2  17  5
26  28  6
3  31  6
4  18  5
5  32  6
8  33  6

$$$$
21670673
  -OEChem-03101714322D

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    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
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    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
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    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
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   10.4543    2.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -3.3477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
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 10 36  1  0  0  0  0
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 11 18  1  0  0  0  0
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 13 22  1  0  0  0  0
 13 23  1  6  0  0  0
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 14 15  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
 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 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 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>
21670673

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
603

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwQIAAAAAAAEDAAAAAGgAACAAADxSggAICAAAAAgCAAgBAAAAAAAAgAAAACAAAAAgAEAIAAAAAQAAEgAAIAAOAwPAPgAAAAAAAAABAAAIAACAAAQAACAAAAA==

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,10S,13R,14R,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-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/h18-21,23-24,28H,6-17H2,1-5H3/t19-,20?,21+,23-,24+,26+,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QETLKNDKQOXZRP-QCVBKAFJSA-N

> <PUBCHEM_XLOGP3_AA>
8

> <PUBCHEM_EXACT_MASS>
386.355

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O

> <PUBCHEM_MOLECULAR_WEIGHT>
386.664

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3=C2CCC4C3(CCC(C4)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CCC4[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>
6

> <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  15  3
13  23  6
2  16  5
3  29  6
4  30  6
5  19  5

$$$$
21252277
  -OEChem-03101714322D

 74 77  0     1  0  0  0  0  0999 V2000
    6.5271    1.1692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4149   -3.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.3308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -1.3308    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -1.8308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -1.3308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393   -0.0261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    0.1692    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7510   -1.8376    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393   -1.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610   -0.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229   -0.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -2.8723    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7430   -2.8792    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6451   -3.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    0.9244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7587   -0.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -1.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -3.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    1.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9821    1.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -1.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9391    2.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9176    2.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2283    3.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2068    3.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5605    3.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -2.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -2.2501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972   -0.9058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1790    0.1058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9901    0.4792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -2.2024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.9448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    0.2518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504   -0.4385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -1.2455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.4161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5491   -3.4923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7454   -3.4992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -3.8760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -3.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    0.6692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.2892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    0.6692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0433    0.7966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787   -0.8425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635   -0.2177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388   -0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8361   -0.6537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4103   -3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2085   -3.9019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6490    0.5110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2423    1.0433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9901    1.4792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4436    2.0828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5681    2.1302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5207    1.2547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4220   -3.9822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3430   -1.4853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9186    2.7008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3253    2.1685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9382    1.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5315    2.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4209    3.8272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3347    2.8375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8135    3.5720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0790    4.0508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0219    4.3963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1464    4.4437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0990    3.5682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  6  0  0  0
  1 58  1  0  0  0  0
 14  2  1  6  0  0  0
  2 62  1  0  0  0  0
  3 25  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 17  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 18  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
 10 15  1  0  0  0  0
 10 19  1  1  0  0  0
 10 20  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 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 16  1  0  0  0  0
 14 42  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  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 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  6  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 24  2  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 59  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 24 25  1  0  0  0  0
 24 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 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
M  END
> <PUBCHEM_COMPOUND_CID>
21252277

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
684

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAADxSggAICAAAAAgCIAKBSAAAAAAAgAAAICAEAAEgAEBIAAAAAQAAEgAAIAYOI7PTPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(7R,8R,9S,10R,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(7R,8R,9S,10R,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-7,12-bis(oxidanyl)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H44O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h11-12,16-18,20-25,29-30H,6-10,13-15H2,1-5H3/t17-,18?,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VJGNBLOGSXHTLR-JFXJTJEYSA-N

> <PUBCHEM_XLOGP3_AA>
6.4

> <PUBCHEM_EXACT_MASS>
416.329

> <PUBCHEM_MOLECULAR_FORMULA>
C27H44O3

> <PUBCHEM_MOLECULAR_WEIGHT>
416.646

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(C(CC3C2C(CC4C3(C=CC(=O)C4)C)O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](CC4[C@@]3(C=CC(=O)C4)C)O)O)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>
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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
9  1  6
10  19  5
15  16  3
18  23  6
14  2  6
4  17  5
5  31  6
6  32  5
7  33  6
8  34  6

$$$$
21140417
  -OEChem-03101714322D

145152  0     1  0  0  0  0  0999 V2000
   12.1539   -3.6926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5470   -0.6403    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7845   -0.5988    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5470   -1.6403    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7768   -1.5988    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.6809   -2.1403    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6389   -2.1055    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.8149   -1.6403    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5088   -1.6122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.4932   -0.3356    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8406   -0.2868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9049   -2.1472    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4148   -2.1260    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.6809   -0.1403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6543   -0.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4932   -1.9450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8282   -1.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8149   -0.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5165   -0.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0768   -1.1403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2508   -1.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6970   -3.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6148   -3.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8038    0.6149    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5373    0.6661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8969   -3.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4148   -3.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5470    0.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7922    0.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9781   -1.5831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
21140417

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1300

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8IAAAAAAAAAAAAAAAAAAAAYMAAAAwYMGCAAAAAGCAAAAAGgAAAAAADxSggAICAAAABACAAiBCAAAAAAAgAAAACAAAAAgAAAIAAQACAAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(8S,9S,10R,13R,14S,17R)-3-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(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]-10,13-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>
(8S,9S,10R,13R,14S,17R)-3-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(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]-10,13-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>
(8S,9S,10R,13R,14S,17R)-3-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(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]-10,13-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>
(8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-3-[[(8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-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/C54H90O/c1-35(2)13-11-15-37(5)45-21-23-47-43-19-17-39-33-41(25-29-51(39,7)49(43)27-31-53(45,47)9)55-42-26-30-52(8)40(34-42)18-20-44-48-24-22-46(38(6)16-12-14-36(3)4)54(48,10)32-28-50(44)52/h17-18,35-38,41-50H,11-16,19-34H2,1-10H3/t37-,38-,41?,42?,43+,44+,45-,46-,47+,48+,49+,50+,51+,52+,53-,54-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZFGOPJASRDDARH-KAEWKBQLSA-N

> <PUBCHEM_XLOGP3_AA>
18.1

> <PUBCHEM_EXACT_MASS>
754.699

> <PUBCHEM_MOLECULAR_FORMULA>
C54H90O

> <PUBCHEM_MOLECULAR_WEIGHT>
755.313

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5CCC6(C7CCC8(C(C7CC=C6C5)CCC8C(C)CCCC(C)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(CCC(C4)OC5CC[C@@]6([C@H]7CC[C@]8([C@H]([C@@H]7CC=C6C5)CC[C@@H]8[C@H](C)CCCC(C)C)C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
9.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
754.699

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
55

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
14

> <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>
38  1  3
39  1  3
10  62  6
11  63  5
12  36  5
13  37  6
2  28  5
24  44  6
25  45  5
3  29  6
4  56  6
5  57  5
6  58  5
7  59  6
8  60  6
9  61  5

$$$$
21120260
  -OEChem-03101714322D

 73 76  0     1  0  0  0  0  0999 V2000
    7.4149   -3.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.3308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -1.3308    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -1.8308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -1.3308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393   -0.0261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    0.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -1.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -1.8376    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6610   -0.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229   -0.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -2.8723    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.6500    0.9244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931    0.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -2.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -3.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -1.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587   -0.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    1.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9821    1.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -1.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -3.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9391    2.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9176    2.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2283    3.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2068    3.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5605    3.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -2.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -2.2501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972   -0.9058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1790    0.1058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    0.6441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    0.6441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -2.2024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.9448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    0.2518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504   -0.4385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -1.2455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.4161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5491   -3.4923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0433    0.7966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    0.6692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.2892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    0.6692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -3.8760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -3.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324   -0.8069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343   -0.7915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787   -0.8425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635   -0.2177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388   -0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6490    0.5110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2423    1.0433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4436    2.0828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5681    2.1302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5207    1.2547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -1.2162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -1.9029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -4.0490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4220   -3.9822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9186    2.7008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3253    2.1685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9382    1.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5315    2.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4209    3.8272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0219    4.3963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3347    2.8375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1464    4.4437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0990    3.5682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8135    3.5720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0790    4.0508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 62  1  0  0  0  0
  2 24  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 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 18  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 17  1  0  0  0  0
 13 42  1  0  0  0  0
 14 20  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 17  1  0  0  0  0
 16 23  2  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 22  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 25  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
 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 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 69  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 70  1  0  0  0  0
 29 71  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21120260

> <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>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAEgAEBIAAQAAQAAEwAAIAQOIyPCPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-7-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-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/h15,17-18,21-25,29H,6-14,16H2,1-5H3/t18-,21-,22+,23+,24?,25+,26+,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IOIZWEJGGCZDOL-TUIOXVNUSA-N

> <PUBCHEM_XLOGP3_AA>
7.3

> <PUBCHEM_EXACT_MASS>
400.334

> <PUBCHEM_MOLECULAR_FORMULA>
C27H44O2

> <PUBCHEM_MOLECULAR_WEIGHT>
400.647

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2C(CC4=CC(=O)CCC34C)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(CC4=CC(=O)CC[C@]34C)O)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>
13  1  3
10  19  5
14  21  6
3  15  5
4  30  6
5  31  5
6  32  6
7  33  6

$$$$
20055614
  -OEChem-03101714322D

 92 96  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
    5.4679   -2.9344    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
    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
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   12.3522   -2.3147    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
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    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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    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
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    8.0667   -3.0644    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
  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 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

$$$$
16219162
  -OEChem-03101714322D

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    8.2572   -1.3204    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9354   -0.0156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1232    0.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3472   -1.8272    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.9892    0.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4037   -3.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4724   -1.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320   -2.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8244    3.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8641   -3.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8029    3.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1566    3.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038   -1.8627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0792   -2.1656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8626   -2.2397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9933   -0.8954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7751    0.1163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6466   -0.4280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9799   -1.2351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9799   -0.4056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2436   -4.0096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9748   -0.8320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9289   -2.5629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8384    1.0538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0397    2.0933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    2.1407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1168    1.2651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5147    2.7113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9214    2.1790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5937   -3.9927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5343    1.6782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1276    2.2105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0170    3.8377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2740   -1.5614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8617   -3.9860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9308    2.8479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4096    3.5824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6751    4.0613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6181    4.4067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7425    4.4542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6951    3.5786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742   -0.7460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -3.1706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681   -1.5506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 21  1  1  1  0  0  0
  1 26  1  0  0  0  0
  1 71  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 35  1  6  0  0  0
  4  5  1  0  0  0  0
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  5  8  1  0  0  0  0
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  6 13  1  0  0  0  0
  6 38  1  6  0  0  0
  7 10  1  0  0  0  0
  7 39  1  0  0  0  0
  7 40  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 41  1  0  0  0  0
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 10 43  1  0  0  0  0
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 13 22  1  0  0  0  0
 13 23  1  6  0  0  0
 13 49  1  0  0  0  0
 14 50  1  0  0  0  0
 14 51  1  0  0  0  0
 14 52  1  0  0  0  0
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 15 19  1  0  0  0  0
 16 20  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 21  1  0  0  0  0
 19 59  1  0  0  0  0
 19 60  1  0  0  0  0
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 20 62  1  0  0  0  0
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 22 24  1  0  0  0  0
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 33 84  1  0  0  0  0
 34 85  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16219162

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
716

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+AAAAAAAAAAAAAAAAAAAAAYAAAAAwYMEAAAAAAGCBAAAAHAAQAAAADyjBEAQywILAAACAAiRCQACCAAAhAgAIiIAIZIgIICLAkZGEIAhgkADIyAcQgMAPgAAAAAAAAACQAAQAACAAAQAACAAAAA==

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

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

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

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

> <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]-phenyl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C33H51N/c1-23(2)10-9-11-24(3)29-16-17-30-28-15-14-25-22-27(34-26-12-7-6-8-13-26)18-20-32(25,4)31(28)19-21-33(29,30)5/h6-8,12-14,23-24,27-31,34H,9-11,15-22H2,1-5H3/t24-,27+,28+,29-,30+,31+,32+,33-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QLUKVXBTMCXYMC-IVFUUCCDSA-N

> <PUBCHEM_XLOGP3_AA>
10.9

> <PUBCHEM_EXACT_MASS>
461.402

> <PUBCHEM_MOLECULAR_FORMULA>
C33H51N

> <PUBCHEM_MOLECULAR_WEIGHT>
461.778

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)NC5=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)NC5=CC=CC=C5)C)C

> <PUBCHEM_CACTVS_TPSA>
12

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
461.402

> <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>
21  1  5
13  23  6
2  14  5
26  28  8
26  29  8
28  32  8
29  33  8
3  35  6
32  34  8
33  34  8
4  36  5
5  37  6
6  38  6
8  18  5

$$$$
16219158
  -OEChem-03101714322D

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   26.6334    7.0667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7579    7.1141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.9461    5.5079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.4250    6.2424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.6904    6.7212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7105    6.2386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4157    0.2707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6186    0.2737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7470   -1.1728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5441   -1.1759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6837    0.2773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 22 25  1  0  0  0  0
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 29 32  1  0  0  0  0
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 36107  1  0  0  0  0
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 37109  1  0  0  0  0
 37110  1  0  0  0  0
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 38112  1  0  0  0  0
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 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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 49131  1  0  0  0  0
 49132  1  0  0  0  0
 50 51  1  0  0  0  0
 50133  1  0  0  0  0
 50134  1  0  0  0  0
 51135  1  0  0  0  0
 51136  1  0  0  0  0
 51137  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16219158

> <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,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-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,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(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)-docos-13-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)-docos-13-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-docos-13-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/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-QXAJUEOOSA-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([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>
706.663

> <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>
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  6
5  53  5
6  54  6
7  55  6
9  19  5

$$$$
16219150
  -OEChem-03101714322D

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   13.7892   -0.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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   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
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   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
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    7.0006   -2.2635    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
   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
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 16 26  1  6  0  0  0
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 17 52  1  0  0  0  0
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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

$$$$
16219147
  -OEChem-03101714322D

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 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>
16219147

> <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>
[17-[(1R)-1,5-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 [10,13-dimethyl-17-[(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>
[10,13-dimethyl-17-[(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>
[10,13-dimethyl-17-[(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 [17-[(1R)-1,5-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-ICUBIBKNSA-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)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4[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>
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  24  6
23  65  3
3  15  3
4  35  3
5  36  3
6  37  3
7  38  3
9  19  3

$$$$
16219101
  -OEChem-03101714322D

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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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   14.2673    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5565    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1013    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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   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
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    1.4619   -3.4510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  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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  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  0  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>
16219101

> <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>
[17-[(1R)-1,5-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 [10,13-dimethyl-17-[(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>
[10,13-dimethyl-17-[(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>
[10,13-dimethyl-17-[(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 [17-[(1R)-1,5-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-ZTUKSAGPSA-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)C1CCC2C1(CCC3C2CC=C4C3(CCC(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>
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  24  6
23  68  3
3  15  3
32  33  8
32  34  8
33  35  8
34  36  8
35  37  8
36  37  8
4  38  3
5  39  3
6  40  3
7  41  3
9  19  3

$$$$
16219095
  -OEChem-03101714322D

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    8.5348   -3.4025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3318   -3.4055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4714   -1.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6743   -1.9492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8027   -3.3958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5998   -3.3988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8908   -1.1261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5189   -0.2928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0228   -4.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6228   -5.0399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7261   -0.2338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2865   -1.0718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9031   -5.0429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4524   -2.6598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4996   -4.2642    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
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 10 12  1  0  0  0  0
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 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
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 19 73  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
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 26 89  1  0  0  0  0
 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 91  1  0  0  0  0
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 30 93  1  0  0  0  0
 30 94  1  0  0  0  0
 30 95  1  0  0  0  0
 31 96  1  0  0  0  0
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 31 98  1  0  0  0  0
 32 33  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  2  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 41  1  0  0  0  0
 38 40  2  0  0  0  0
 38107  1  0  0  0  0
 39 42  2  0  0  0  0
 39 43  1  0  0  0  0
 40 42  1  0  0  0  0
 40108  1  0  0  0  0
 41 45  2  0  0  0  0
 41109  1  0  0  0  0
 42 47  1  0  0  0  0
 43 44  1  0  0  0  0
 43 46  2  0  0  0  0
 44 45  1  0  0  0  0
 44 49  2  0  0  0  0
 45110  1  0  0  0  0
 46 48  1  0  0  0  0
 46 50  1  0  0  0  0
 47 48  2  0  0  0  0
 47111  1  0  0  0  0
 48112  1  0  0  0  0
 49 51  1  0  0  0  0
 49113  1  0  0  0  0
 50 51  2  0  0  0  0
 50114  1  0  0  0  0
 51115  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16219095

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1230

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <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] 6-pyren-1-ylhexanoate

> <PUBCHEM_IUPAC_CAS_NAME>
6-(1-pyrenyl)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-pyren-1-ylhexanoate

> <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-pyren-1-ylhexanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-pyren-1-ylhexanoic 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/C49H64O2/c1-32(2)11-9-12-33(3)42-25-26-43-41-24-22-38-31-39(27-29-48(38,4)44(41)28-30-49(42,43)5)51-45(50)16-8-6-7-13-34-17-18-37-20-19-35-14-10-15-36-21-23-40(34)47(37)46(35)36/h10,14-15,17-23,32-33,39,41-44H,6-9,11-13,16,24-31H2,1-5H3/t33-,39+,41+,42-,43+,44+,48+,49-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YRAVQIYIXJZCDI-JOMFGNKPSA-N

> <PUBCHEM_XLOGP3_AA>
15.6

> <PUBCHEM_EXACT_MASS>
684.491

> <PUBCHEM_MOLECULAR_FORMULA>
C49H64O2

> <PUBCHEM_MOLECULAR_WEIGHT>
685.049

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CCCCCC5=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)CCCCCC5=C6C=CC7=CC=CC8=C7C6=C(C=C8)C=C5)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
684.491

> <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
36  37  8
36  38  8
37  39  8
37  41  8
38  40  8
39  42  8
39  43  8
4  52  6
40  42  8
41  45  8
42  47  8
43  44  8
43  46  8
44  45  8
44  49  8
46  48  8
46  50  8
47  48  8
49  51  8
5  53  5
50  51  8
6  54  6
7  55  6
9  19  5

$$$$
16219081
  -OEChem-03101714322D

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
   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  2  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
    9.7922   -3.6531    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
   20.0847    3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   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
   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
   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
   18.9081   -1.5222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9081   -0.6927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2854   -3.7293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6765   -3.0334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5676    0.5200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5374    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9174    1.0126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2974    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7567   -1.0835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9586   -1.0682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1718   -4.2967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9030   -1.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2878   -0.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6630   -1.1095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9346   -4.1816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7328   -4.1785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1960   -1.4929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7889   -2.1795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1733    0.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7666    0.7667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8571   -2.8500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9679    1.8062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0923    1.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0449    0.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4429    2.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8496    1.8919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4625    1.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0557    1.9234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9452    3.5506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3919   -4.1265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1889   -4.1296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5462    4.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6707    4.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8589    2.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3378    3.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6032    3.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6233    3.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3285   -2.6763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5315   -2.6733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6598   -4.1198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4569   -4.1229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5965   -2.6697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7994   -2.6666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9278   -4.1131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7249   -4.1162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8644   -2.6630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0674   -2.6599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1958   -4.1065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9928   -4.1095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1324   -2.6563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3353   -2.6532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8617   -4.2464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0024   -2.5030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -3.4310    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 41  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 42  1  1  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 43  1  6  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 44  1  6  0  0  0
  8 11  1  0  0  0  0
  8 45  1  0  0  0  0
  8 46  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 47  1  0  0  0  0
 10 48  1  0  0  0  0
 11 49  1  0  0  0  0
 11 50  1  0  0  0  0
 12 51  1  0  0  0  0
 12 52  1  0  0  0  0
 13 18  1  0  0  0  0
 13 53  1  0  0  0  0
 13 54  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  6  0  0  0
 14 55  1  0  0  0  0
 15 56  1  0  0  0  0
 15 57  1  0  0  0  0
 15 58  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 59  1  0  0  0  0
 17 60  1  0  0  0  0
 18 61  1  0  0  0  0
 19 62  1  0  0  0  0
 19 63  1  0  0  0  0
 19 64  1  0  0  0  0
 20 23  1  0  0  0  0
 20 65  1  0  0  0  0
 20 66  1  0  0  0  0
 21 23  1  0  0  0  0
 21 67  1  0  0  0  0
 21 68  1  0  0  0  0
 22 25  1  0  0  0  0
 22 69  1  0  0  0  0
 22 70  1  0  0  0  0
 23 71  1  0  0  0  0
 24 72  1  0  0  0  0
 24 73  1  0  0  0  0
 24 74  1  0  0  0  0
 25 26  1  0  0  0  0
 25 75  1  0  0  0  0
 25 76  1  0  0  0  0
 26 27  1  0  0  0  0
 26 77  1  0  0  0  0
 26 78  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 79  1  0  0  0  0
 28 29  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 84  1  0  0  0  0
 30 85  1  0  0  0  0
 30 86  1  0  0  0  0
 31 82  1  0  0  0  0
 31 83  1  0  0  0  0
 31 87  1  0  0  0  0
 32 33  1  0  0  0  0
 32 88  1  0  0  0  0
 32 89  1  0  0  0  0
 33 34  1  0  0  0  0
 33 90  1  0  0  0  0
 33 91  1  0  0  0  0
 34 35  1  0  0  0  0
 34 92  1  0  0  0  0
 34 93  1  0  0  0  0
 35 36  1  0  0  0  0
 35 94  1  0  0  0  0
 35 95  1  0  0  0  0
 36 37  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 98  1  0  0  0  0
 37 99  1  0  0  0  0
 38 39  1  0  0  0  0
 38100  1  0  0  0  0
 38101  1  0  0  0  0
 39 40  2  0  0  0  0
 39102  1  0  0  0  0
 40103  1  0  0  0  0
 40104  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16219081

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
856

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

> <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] undec-10-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
10-undecenoic 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] undec-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] undec-10-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
undec-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/C38H64O2/c1-7-8-9-10-11-12-13-14-18-36(39)40-31-23-25-37(5)30(27-31)19-20-32-34-22-21-33(29(4)17-15-16-28(2)3)38(34,6)26-24-35(32)37/h7,19,28-29,31-35H,1,8-18,20-27H2,2-6H3/t29-,31+,32+,33-,34+,35+,37+,38-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QTVAWFVKCNGEJG-HMVYLTCSSA-N

> <PUBCHEM_XLOGP3_AA>
13.2

> <PUBCHEM_EXACT_MASS>
552.491

> <PUBCHEM_MOLECULAR_FORMULA>
C38H64O2

> <PUBCHEM_MOLECULAR_WEIGHT>
552.928

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

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
552.491

> <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>
23  1  5
14  24  6
3  15  5
4  41  6
5  42  5
6  43  6
7  44  6
9  19  5

$$$$
16213400
  -OEChem-03101714322D

 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

$$$$
16061339
  -OEChem-03101714322D

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
   27.3917   -0.3027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.5795   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8034   -2.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.3917   -1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7135   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9753   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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  1  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
   23.7954   -3.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8766   -1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6975   -3.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8112   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8600   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9287   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   27.0957    0.5200    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
   18.8566   -2.6763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0596   -2.6733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1880   -4.1198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9850   -4.1229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1246   -2.6697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3276   -2.6666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4559   -4.1131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2530   -4.1162    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
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   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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    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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 22 25  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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 33102  1  0  0  0  0
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 34104  1  0  0  0  0
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 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
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 38111  1  0  0  0  0
 38112  1  0  0  0  0
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 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
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 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
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 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>
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

$$$$
16061336
  -OEChem-03101714322D

133136  0     1  0  0  0  0  0999 V2000
   19.3204   -3.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4601   -2.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7135   -0.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.7135   -1.6074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.8474   -2.1074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.9814   -1.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.6597   -0.3027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.8474   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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

$$$$
15607741
  -OEChem-03101714322D

 83 86  0     1  0  0  0  0  0999 V2000
    7.9174   -2.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1248    0.6568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8172    2.6622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5405   -1.2486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1733   -4.3571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5244   -3.3402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7312    3.4871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1063    3.8190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9174   -0.2878    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9174   -1.2878    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8637    0.0169    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1854   -1.2878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2754   -1.7947    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0514    0.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0514   -1.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8637   -1.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4473   -0.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1854   -0.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2674   -2.8363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1743    0.9674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9174    0.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3486   -1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0675   -2.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3319   -3.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2831   -0.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1694   -3.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4007   -1.7585    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4850    1.9180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3923   -2.8435    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2238    1.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4635    2.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7742    3.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7527    3.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1278    3.6128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5464    4.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9589    2.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4600    4.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7034    0.1488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9215   -0.8628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4500    0.6871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6529    0.6871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6126   -2.1595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4010   -1.9018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9081   -1.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9081   -0.3731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9733    0.2948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5748   -0.3955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2706   -3.6863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5374    0.7122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9174    1.3322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2974    0.7122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7568   -0.7639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9586   -0.7485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6080   -3.1331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9346   -3.8620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7329   -3.8589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9031   -0.7995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2879   -0.1747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6631   -0.7899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8608   -2.0633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4544   -2.5978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8783    1.7901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3911   -3.4635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4164    1.8674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6345    1.4707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0312    0.6888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5863    1.0708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4841    1.5045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0773    2.0368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5220   -3.9602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7536    3.6944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1603    3.1620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3522    2.1746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0867    1.6957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5656    2.4303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1531    4.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4186    4.8661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9398    4.1316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9214    4.7711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0459    4.8185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9985    3.9430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9238    4.0764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  6  0  0  0
  1 61  1  0  0  0  0
 20  2  1  1  0  0  0
  2 67  1  0  0  0  0
 28  3  1  6  0  0  0
  3 34  1  0  0  0  0
 27  4  1  1  0  0  0
  4 70  1  0  0  0  0
  5 26  2  0  0  0  0
 29  6  1  1  0  0  0
  6 71  1  0  0  0  0
  7 33  1  0  0  0  0
  7 83  1  0  0  0  0
  8 34  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 21  1  1  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 20  1  0  0  0  0
 11 38  1  6  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 18  1  0  0  0  0
 12 39  1  6  0  0  0
 13 19  1  0  0  0  0
 13 22  1  0  0  0  0
 13 25  1  1  0  0  0
 14 18  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 23  2  0  0  0  0
 16 17  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 24  1  0  0  0  0
 19 26  1  0  0  0  0
 19 48  1  1  0  0  0
 20 28  1  0  0  0  0
 20 30  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 27  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 26  1  0  0  0  0
 23 54  1  0  0  0  0
 24 29  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 27 29  1  0  0  0  0
 27 60  1  0  0  0  0
 28 31  1  0  0  0  0
 28 62  1  0  0  0  0
 29 63  1  0  0  0  0
 30 64  1  0  0  0  0
 30 65  1  0  0  0  0
 30 66  1  0  0  0  0
 31 32  1  0  0  0  0
 31 68  1  0  0  0  0
 31 69  1  0  0  0  0
 32 33  1  0  0  0  0
 32 72  1  0  0  0  0
 32 73  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
 35 77  1  0  0  0  0
 35 78  1  0  0  0  0
 35 79  1  0  0  0  0
 36 74  1  0  0  0  0
 36 75  1  0  0  0  0
 36 76  1  0  0  0  0
 37 80  1  0  0  0  0
 37 81  1  0  0  0  0
 37 82  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15607741

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
975

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAAD1SggAICCAAABgCIAqDSCAAAAAAgAAAACAEAAEgBFBIAAQACUAAEgAALEQPK7PzPgAAAAAAAAADAAAYAADCAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1R)-4-hydroxy-1-[(1R)-1-hydroxy-1-[(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-4-methyl-pentyl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(2R,3R)-2,6-dihydroxy-6-methyl-2-[(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(2R,3R)-2,6-dihydroxy-6-methyl-2-[(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-yl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,3R)-2-[(2S,3R,5R,9R,10R,13R,14S,17S)-10,13-dimethyl-2,3,14-tris(oxidanyl)-6-oxidanylidene-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-2,6-bis(oxidanyl)heptan-3-yl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(1R)-4-hydroxy-1-[(1R)-1-hydroxy-1-[(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-6-keto-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-4-methyl-pentyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H46O8/c1-16(30)37-24(9-10-25(2,3)34)28(6,35)23-8-12-29(36)18-13-20(31)19-14-21(32)22(33)15-26(19,4)17(18)7-11-27(23,29)5/h13,17,19,21-24,32-36H,7-12,14-15H2,1-6H3/t17-,19-,21+,22-,23-,24+,26+,27+,28+,29+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YAIZECBIJHIPCU-FORVDKSSSA-N

> <PUBCHEM_XLOGP3_AA>
1

> <PUBCHEM_EXACT_MASS>
522.319

> <PUBCHEM_MOLECULAR_FORMULA>
C29H46O8

> <PUBCHEM_MOLECULAR_WEIGHT>
522.679

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OC(CCC(C)(C)O)C(C)(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O

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

> <PUBCHEM_CACTVS_TPSA>
145

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
522.319

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  1  6
11  38  6
12  39  6
13  25  5
19  48  5
20  2  5
28  3  6
27  4  5
29  6  5
9  21  5

$$$$
15596633
  -OEChem-03101714322D

 78 81  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
    5.6451   -3.6767    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
    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
    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
    3.8076   -3.7056    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  3  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
   11.5855    1.2665    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
   12.5640    1.4727    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
    5.2478   -4.1527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -4.1496    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
    5.3787   -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
    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
    3.8100   -4.3256    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
   10.7250    1.4215    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
   11.0591    0.9388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8167    0.6912    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
   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
   12.6918    0.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1707    1.6006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4361    2.0794    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 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  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 33  1  6  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 34  1  6  0  0  0
  7 10  1  0  0  0  0
  7 35  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 15  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  1  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 16  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  6  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 16  1  0  0  0  0
 15 22  2  0  0  0  0
 16 49  1  0  0  0  0
 16 50  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
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 19 24  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
 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 23  1  0  0  0  0
 22 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  0  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 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 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
 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>
15596633

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
674

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAAAAAADwSAgAACAAAAAACIAqBSAAAAAAAgAAAACAEAAEgAABIAAQAAAAAAgAAIAQMIiMCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(8S,9S,10R,13R,14S,17R)-17-[(2R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8S,9S,10R,13R,14S,17R)-17-[(2R)-5-ethyl-6-methyl-heptan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H48O/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/h18-21,24-27H,7-17H2,1-6H3/t20-,21?,24+,25-,26+,27+,28+,29-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RUVUHIUYGJBLGI-DOUXTHCPSA-N

> <PUBCHEM_XLOGP3_AA>
9.3

> <PUBCHEM_EXACT_MASS>
412.371

> <PUBCHEM_MOLECULAR_FORMULA>
C29H48O

> <PUBCHEM_MOLECULAR_WEIGHT>
412.702

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(CCC(C)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)C(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)C(C)C

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
412.371

> <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>
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  20  6
2  14  5
25  24  3
3  31  6
4  32  5
5  33  6
6  34  6
9  18  5

$$$$
15542084
  -OEChem-03101714322D

 75 78  0     1  0  0  0  0  0999 V2000
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    7.0201   -0.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8323   -1.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1540   -0.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4159   -1.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0361   -3.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1430    0.6856    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8861    0.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2360   -3.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1381   -3.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1215    0.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4751    1.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4282   -3.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4321    1.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4349   -3.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4106    2.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7213    2.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6998    3.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0535    3.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1420    0.2722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0245    1.9612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9139    3.5884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5149    4.1575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8277    2.5987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6394    4.2049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3065    3.3332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5720    3.8120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5920    3.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  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 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  9  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 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 18  1  1  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 16  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  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 16  1  0  0  0  0
 15 22  2  0  0  0  0
 16 48  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
 18 53  1  0  0  0  0
 18 54  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
 20 58  1  0  0  0  0
 20 59  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 24  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 25  1  0  0  0  0
 24 65  1  0  0  0  0
 24 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 71  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
 29 70  1  0  0  0  0
 29 72  1  0  0  0  0
 29 75  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15542084

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
645

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwYAAABAAAAGDAAAAAGgAAAAAADwSAgAACAAAAAACIAqBSAAAAAAAgAAAACAEAAAgAABIAAQAAAAAAgAAIAAMIiMCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H46O/c1-19(2)7-6-8-20(3)24-13-14-25-23-12-10-21-9-11-22(29)15-17-27(21,4)26(23)16-18-28(24,25)5/h9,19-20,23-26H,6-8,10-18H2,1-5H3/t20-,23+,24-,25+,26+,27+,28-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VHPRBXUNJWVFTI-QVMRCSLBSA-N

> <PUBCHEM_XLOGP3_AA>
8.7

> <PUBCHEM_EXACT_MASS>
398.355

> <PUBCHEM_MOLECULAR_FORMULA>
C28H46O

> <PUBCHEM_MOLECULAR_WEIGHT>
398.675

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4=CCC(=O)CCC34C)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=CCC(=O)CC[C@]34C)C

> <PUBCHEM_CACTVS_TPSA>
17.1

> <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>
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  20  6
2  14  5
3  30  6
4  31  5
5  32  6
6  33  6
9  18  5

$$$$
15435552
  -OEChem-03101714322D

 81 84  0     1  0  0  0  0  0999 V2000
    2.8602   -2.0581    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7435   -0.5682    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7158   -3.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1089   -0.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1089   -1.6074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2429   -2.1074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3768   -1.6074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0551   -0.3027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2429   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0551   -1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3768   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4668   -2.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6387   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2589   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3658    0.6478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1089    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4588   -3.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3609   -3.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5400   -1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4746   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3443    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6979    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5234   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5921   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5838   -3.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6549    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7319   -1.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6335    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9441    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9226    3.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2763    3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8833   -0.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1988   -2.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9822   -2.5267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1130   -1.1824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8948   -0.1708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6414    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8443    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8041   -2.4791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5925   -2.2214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1648   -0.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7663   -0.7151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0996   -1.5222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0996   -0.6927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4770   -3.7293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8681   -3.0334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5584    1.2371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7289    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1089    1.0126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4889    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9636   -4.1527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -4.1496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9482   -1.0835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1501   -1.0682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0945   -1.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4793   -0.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8546   -1.1095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3648    0.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9581    0.7667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1594    1.8062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2839    1.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2365    0.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5258   -4.3256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6344    2.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0411    1.8919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6540    1.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2473    1.9234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3582    2.4998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7377    4.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8622    4.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8148    3.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0505    2.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5293    3.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7948    3.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1995    0.4751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3500    0.2579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5671   -0.5916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3162   -1.0148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4667   -1.2319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6838   -2.0814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  1 33  1  0  0  0  0
  2 27  1  0  0  0  0
  2 32  1  0  0  0  0
  3 25  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 10  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 11  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 11  1  0  0  0  0
  9 38  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 42  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 20  1  1  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 18  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  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 18  1  0  0  0  0
 17 23  2  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 26  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
 22 63  1  0  0  0  0
 23 25  1  0  0  0  0
 23 64  1  0  0  0  0
 24 25  1  0  0  0  0
 24 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 65  1  0  0  0  0
 26 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 31  1  0  0  0  0
 29 69  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 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 79  1  0  0  0  0
 33 80  1  0  0  0  0
 33 81  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15435552

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
804

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IABgAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgQAAAAADwSAwACCAAAAAAiIAqBSAAAAAQAgAAAACAEAAEgAABIAAQAAAAAAgAAIAQMIiMCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8S,9S,10R,13R,14S,17R)-2-[bis(methylsulfanyl)methylene]-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8S,9S,10R,13R,14S,17R)-2-[bis(methylthio)methylene]-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H48OS2/c1-19(2)9-8-10-20(3)24-13-14-25-22-12-11-21-17-27(31)23(28(32-6)33-7)18-30(21,5)26(22)15-16-29(24,25)4/h17,19-20,22,24-26H,8-16,18H2,1-7H3/t20-,22+,24-,25+,26+,29-,30+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BZLQSCRXRCLBOS-KJZXPLFESA-N

> <PUBCHEM_XLOGP3_AA>
10

> <PUBCHEM_EXACT_MASS>
488.315

> <PUBCHEM_MOLECULAR_FORMULA>
C30H48OS2

> <PUBCHEM_MOLECULAR_WEIGHT>
488.833

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4=CC(=O)C(=C(SC)SC)CC34C)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=CC(=O)C(=C(SC)SC)C[C@]34C)C

> <PUBCHEM_CACTVS_TPSA>
67.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
488.315

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  20  5
15  22  6
4  16  5
5  34  6
6  35  5
7  36  6
8  37  6

$$$$
15435550
  -OEChem-03101714322D

 80 83  0     1  0  0  0  0  0999 V2000
    4.5876   -3.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7319   -2.0581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9806   -0.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9806   -1.6074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1146   -2.1074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2486   -1.6074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9269   -0.3027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1146   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9269   -1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2486   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3386   -2.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5105   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1307   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2375    0.6478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9806    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3306   -3.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2326   -3.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4118   -1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3463   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2160    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5697    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3951   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4639   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5267    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4555   -3.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5052    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6037   -1.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8159    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7944    3.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1480    3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -1.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0706   -2.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8540   -2.5267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9847   -1.1824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7666   -0.1708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5132    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7161    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6758   -2.4791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4642   -2.2214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0365   -0.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6380   -0.7151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9713   -1.5222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9713   -0.6927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3487   -3.7293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7398   -3.0334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4301    1.2371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6006    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9806    1.0126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3606    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8353   -4.1527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6336   -4.1496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8200   -1.0835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0218   -1.0682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9663   -1.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3511   -0.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7263   -1.1095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2366    0.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8298    0.7667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0311    1.8062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1556    1.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1082    0.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3975   -4.3256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5061    2.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9129    1.8919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5258    1.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1190    1.9234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6108   -0.9482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0085    3.5506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9222    2.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6095    4.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7340    4.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6866    3.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4010    3.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6665    3.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2757   -1.0778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4787   -1.0686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6962   -1.4976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4595   -2.3419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3038   -2.5786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  2  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  9  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 10  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 10  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  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 41  1  0  0  0  0
 10 42  1  0  0  0  0
 11 16  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  1  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 17  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  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 17  1  0  0  0  0
 16 22  2  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 55  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 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
 23 25  1  0  0  0  0
 23 27  2  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
 26 28  1  0  0  0  0
 26 66  1  0  0  0  0
 26 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 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
 31 32  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>
15435550

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
761

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAAAAAADwSggAICAAAABACIAqBSAAAACAAgIAAACAEAAEgAABIAAQAAAAAAgAAIAYMIiMCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2Z,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-2-(ethoxymethylene)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H48O2/c1-7-32-19-22-18-30(6)23(17-28(22)31)11-12-24-26-14-13-25(21(4)10-8-9-20(2)3)29(26,5)16-15-27(24)30/h17,19-21,24-27H,7-16,18H2,1-6H3/b22-19-/t21-,24+,25-,26+,27+,29-,30+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IKIWXPRUYYBHOY-ZGSRDPLMSA-N

> <PUBCHEM_XLOGP3_AA>
9.1

> <PUBCHEM_EXACT_MASS>
440.365

> <PUBCHEM_MOLECULAR_FORMULA>
C30H48O2

> <PUBCHEM_MOLECULAR_WEIGHT>
440.712

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC=C1CC2(C3CCC4(C(C3CCC2=CC1=O)CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCO/C=C\1/C[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CCC2=CC1=O)CC[C@@H]4[C@H](C)CCCC(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>
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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  19  5
14  21  6
3  15  5
4  33  6
5  34  5
6  35  6
7  36  6

$$$$
14962448
  -OEChem-03101714322D

 99102  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
    9.1213    0.3591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1213   -0.6409    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2552   -1.1408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3892   -0.6409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0675    0.6639    0.0000 C   0  0  2  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
    6.4792   -1.1477    0.0000 C   0  0  2  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
    7.3892    0.3591    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
    8.2713   -2.1824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3781    1.6144    0.0000 C   0  0  1  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
    6.4712   -2.1893    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
    7.3733   -2.7101    0.0000 C   0  0  0  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
    5.5358   -2.7390    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  2  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
   12.6458    2.9774    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
   12.9565    3.9279    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
   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
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    8.9946   -1.5602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9072    0.7958    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
    9.8164   -1.5125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1772    0.9418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0628    3.5274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   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 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  2  4  1  0  0  0  0
  2 33  1  0  0  0  0
  2 34  1  0  0  0  0
  2 35  1  0  0  0  0
 15  3  1  1  0  0  0
 24  4  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
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  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
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 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 14 48  1  0  0  0  0
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 15 20  1  0  0  0  0
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 16 25  1  0  0  0  0
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 17 53  1  0  0  0  0
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 18 20  2  0  0  0  0
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 21 58  1  0  0  0  0
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 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  1  0  0  0  0
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 26 68  1  0  0  0  0
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 27 28  1  0  0  0  0
 27 71  1  0  0  0  0
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 28 32  1  0  0  0  0
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 34 88  1  0  0  0  0
 34 89  1  0  0  0  0
 35 90  1  0  0  0  0
 35 92  1  0  0  0  0
 35 93  1  0  0  0  0
 36 94  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
M  END
> <PUBCHEM_COMPOUND_CID>
14962448

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
823

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAwAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGhAAAEAADxSggAJCAAAAAAGAAiBCAAAAAAAgAAAACAAAAAgABAIAAQAAEAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C33H62O2Si2/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/h22-24,26-31H,12-21H2,1-11H3/t24-,26+,27-,28+,29+,30+,31+,32+,33-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OOKKWPKBWGMRMW-IXYRNFAESA-N

> <PUBCHEM_EXACT_MASS>
546.429

> <PUBCHEM_MOLECULAR_FORMULA>
C33H62O2Si2

> <PUBCHEM_MOLECULAR_WEIGHT>
547.027

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O[Si](C)(C)C)C)O[Si](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]2[C@H](C=C4[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>
546.429

> <PUBCHEM_TOTAL_CHARGE>
0

> <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>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  21  5
16  26  6
15  3  5
24  4  5
5  17  5
6  38  6
7  39  5
8  40  6
9  41  6

$$$$
14962440
  -OEChem-03101714322D

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    5.9367   -4.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3999   -1.3354    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
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    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
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    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  3  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  2 17  2  0  0  0  0
 24  3  1  1  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 15  1  1  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 34  1  6  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 35  1  1  0  0  0
  7 11  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 14  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 13  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
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 11 19  1  1  0  0  0
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 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 23  1  0  0  0  0
 14 25  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 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 20  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
 19 53  1  0  0  0  0
 19 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
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 27 28  1  0  0  0  0
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 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
 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 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>
14962440

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
764

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAgAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGhAAAEAADxSggAJCAAAAAAGIAqBSAAAAAAAgAAAACAEAAEgAABIAAQAAAAAEwAAIAQOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H52O2Si/c1-20(2)10-9-11-21(3)24-12-13-25-28-26(15-17-30(24,25)5)29(4)16-14-23(32-33(6,7)8)18-22(29)19-27(28)31/h19-21,23-26,28H,9-18H2,1-8H3/t21-,23+,24-,25+,26+,28+,29+,30-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SUBMBDZGNNFYKR-FOHPEODISA-N

> <PUBCHEM_EXACT_MASS>
472.374

> <PUBCHEM_MOLECULAR_FORMULA>
C30H52O2Si

> <PUBCHEM_MOLECULAR_WEIGHT>
472.829

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2C(=O)C=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]2C(=O)C=C4[C@@]3(CC[C@@H](C4)O[Si](C)(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
472.374

> <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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  19  5
14  25  6
24  3  5
4  15  5
5  34  6
6  35  5
7  36  6
8  37  6

$$$$
14962438
  -OEChem-03101714322D

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    3.7282   -4.1978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6673    1.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0394    4.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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

$$$$
14132067
  -OEChem-03101714322D

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    3.4120   -1.6960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -2.7809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1642    1.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5179    1.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    2.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    2.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    3.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7425    3.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0962    4.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7148    0.2114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5862   -0.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4124   -1.8392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -1.1400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.3105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1832   -3.9145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2993   -0.1121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2075   -1.1107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1848    0.6166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    1.1489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    2.1884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    2.2358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    1.3602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4543    2.8064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    2.2741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4739    1.7733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0672    2.3056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5577    4.5018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 13  1  1  6  0  0  0
  1 63  1  0  0  0  0
 22  2  1  1  0  0  0
  2 66  1  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 16  1  1  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 30  1  6  0  0  0
  5  6  1  0  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 17  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 20  1  1  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  8 33  1  6  0  0  0
  9 10  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 12  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 19  1  0  0  0  0
 14 21  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 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  2  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 22  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 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 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 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 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>
14132067

> <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>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAAD1SggAICAAAAAgCAACBCAAAAAAAgAAAICAAAAAgAFAIAAQAAUAAFgAAIEAOA4PQPgAAAAAAAAADAAAYQADAAAQAACAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O2/c1-18(2)7-6-8-19(3)22-9-10-23-21-12-16-27(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>
WRBSCTNPEQEAPI-POBUXQGNSA-N

> <PUBCHEM_XLOGP3_AA>
7.6

> <PUBCHEM_EXACT_MASS>
402.35

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O2

> <PUBCHEM_MOLECULAR_WEIGHT>
402.663

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2C=CC4(C3(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[C@@]4([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
15  24  6
22  2  5
3  16  5
4  30  6
5  31  6
6  32  5
7  20  5
8  33  6

$$$$
14077841
  -OEChem-03101714322D

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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

$$$$
13285140
  -OEChem-03101714322D

 73 76  0     1  0  0  0  0  0999 V2000
    5.6489   -4.0372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.0321    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -0.9679    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -1.4679    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -0.9679    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393    0.3368    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    0.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -1.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -1.4748    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6610    0.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229   -0.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -2.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    1.2873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931    1.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -2.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -3.0372    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8242   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587   -0.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    1.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9821    2.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -1.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -3.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9391    2.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9176    2.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2283    3.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2068    3.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5605    4.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -1.8132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.8872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972   -0.5429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1790    0.4687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.8396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.5819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    0.6147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504   -0.0756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.8827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.0532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -3.0898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -2.3939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0433    1.1595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.0321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.6521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.0321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1087   -3.3482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324   -0.4440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343   -0.4287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787   -0.4796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.1452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388   -0.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6490    0.8739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2423    1.4062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4436    2.4457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5681    2.4931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5207    1.6176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -0.8534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -1.5400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.6861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1871   -4.3451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9186    3.0637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3253    2.5314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9382    2.0306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5315    2.5629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4209    4.1901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0219    4.7592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3347    3.2003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1464    4.8066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0990    3.9310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8135    3.9349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0790    4.4137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 17  1  1  6  0  0  0
  1 62  1  0  0  0  0
  2 24  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 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 18  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 17  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 21  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 17  1  0  0  0  0
 16 23  2  0  0  0  0
 17 48  1  0  0  0  0
 18 22  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 25  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
 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 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 69  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 70  1  0  0  0  0
 29 71  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13285140

> <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>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAEgAFBIAAQAAUAAEgAAIEQOIyPCPgAAAAAAAAADAAAYAACAAAQAACAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(29)24-15-19(28)11-13-27(24,5)23(20)12-14-26(21,22)4/h15,17-18,20-23,25,29H,6-14,16H2,1-5H3/t18-,20+,21-,22+,23+,25+,26-,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VUCDSTCRVYGRSG-FQIKLQBFSA-N

> <PUBCHEM_XLOGP3_AA>
7.2

> <PUBCHEM_EXACT_MASS>
400.334

> <PUBCHEM_MOLECULAR_FORMULA>
C27H44O2

> <PUBCHEM_MOLECULAR_WEIGHT>
400.647

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC(C4=CC(=O)CCC34C)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](C4=CC(=O)CC[C@]34C)O)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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
17  1  6
10  19  5
14  21  6
3  15  5
4  30  6
5  31  5
6  32  6
7  33  6

$$$$
13179029
  -OEChem-03101714322D

 94 97  0     1  0  0  0  0  0999 V2000
    8.5983   -3.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -3.1364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9914   -0.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9914   -1.6074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1254   -2.1074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2594   -1.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9376   -0.3027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1254   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3494   -2.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9376   -1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2594   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5212   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1414   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2483    0.6478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9914    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3413   -3.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4225   -1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434   -3.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3571   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4059   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4746   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2268    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4663   -3.1631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5805    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5375    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5160    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7342   -3.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8266    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8663   -3.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8051    3.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1588    3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0022   -3.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1343   -3.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2702   -3.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -3.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0814   -2.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8648   -2.5267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9955   -1.1824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7773   -0.1708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6866   -2.4791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   18.9330    2.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   19.4118    3.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   16.7447    4.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6973    3.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4026   -2.6763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6055   -2.6733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7339   -4.1198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5310   -4.1229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6705   -2.6697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8735   -2.6666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0019   -4.1131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7989   -4.1162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5405   -2.5164    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 35  1  0  0  0  0
  2 93  1  0  0  0  0
  2 94  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 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
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  8 41  1  0  0  0  0
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  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 22  1  0  0  0  0
 14 24  1  6  0  0  0
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 15 52  1  0  0  0  0
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 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 28  1  0  0  0  0
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 27 75  1  0  0  0  0
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 29 77  1  0  0  0  0
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 30 82  1  0  0  0  0
 31 80  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 91  1  0  0  0  0
 35 92  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13179029

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
699

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+IAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAHgAQAAAADxThgAYCAABABACAAiBCAAAAAAAgAAAACIAAAAgAAAIAgQACAAAE0AAIAAOQwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
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]hexan-1-amine

> <PUBCHEM_IUPAC_CAS_NAME>
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]-1-hexanamine

> <PUBCHEM_IUPAC_NAME>
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]hexan-1-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
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]hexan-1-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
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]hexylamine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C33H59NO/c1-24(2)11-10-12-25(3)29-15-16-30-28-14-13-26-23-27(35-22-9-7-6-8-21-34)17-19-32(26,4)31(28)18-20-33(29,30)5/h13,24-25,27-31H,6-12,14-23,34H2,1-5H3/t25-,27+,28+,29-,30+,31+,32+,33-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DNZCUYJQAZWNRX-IJXDZZBXSA-N

> <PUBCHEM_XLOGP3_AA>
9.6

> <PUBCHEM_EXACT_MASS>
485.46

> <PUBCHEM_MOLECULAR_FORMULA>
C33H59NO

> <PUBCHEM_MOLECULAR_WEIGHT>
485.841

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

> <PUBCHEM_CACTVS_TPSA>
35.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
485.46

> <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

$$$$
13179027
  -OEChem-03101714322D

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    3.9509   -4.1107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7179   -1.0773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0702   -2.7313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   18.7589    1.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9984   -2.7580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.1126    1.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0696    2.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0481    2.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2663   -2.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3587    3.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3984   -3.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3372    3.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6909    4.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5343   -2.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6664   -3.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8023   -2.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9343   -3.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9710   -1.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1609   -3.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4966   -2.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5033   -0.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4967   -2.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.6135   -2.0476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3969   -2.1217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5276   -0.7774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3094    0.2342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0560    0.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2590    0.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2187   -2.0740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0071   -1.8163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5794    0.3802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1809   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5142   -1.1171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5142   -0.2876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8916   -3.3243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2827   -2.6284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9730    1.6422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1435    0.7976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5235    1.4176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3951   -1.7745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7795    0.6394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3727    1.1718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9972   -3.3780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5740    2.2112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5340   -3.7081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3310   -3.7112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1846   -2.9253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8154   -0.1256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -1.5192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1954   -0.1194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 25  1  1  1  0  0  0
  1 29  1  0  0  0  0
  2 39  2  0  0  0  0
  3 38  2  0  0  0  0
  4 37  1  0  0  0  0
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  4 39  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 46  1  6  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 47  1  1  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 48  1  6  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 49  1  6  0  0  0
 10 13  1  0  0  0  0
 10 50  1  0  0  0  0
 10 51  1  0  0  0  0
 11 18  1  0  0  0  0
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 15 20  1  0  0  0  0
 15 58  1  0  0  0  0
 15 59  1  0  0  0  0
 16 24  1  0  0  0  0
 16 26  1  6  0  0  0
 16 60  1  0  0  0  0
 17 61  1  0  0  0  0
 17 62  1  0  0  0  0
 17 63  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 64  1  0  0  0  0
 19 65  1  0  0  0  0
 20 66  1  0  0  0  0
 21 67  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 25  1  0  0  0  0
 23 72  1  0  0  0  0
 23 73  1  0  0  0  0
 24 27  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 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 82  1  0  0  0  0
 28 83  1  0  0  0  0
 29 31  1  0  0  0  0
 29 84  1  0  0  0  0
 29 85  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 86  1  0  0  0  0
 31 34  1  0  0  0  0
 31 87  1  0  0  0  0
 31 88  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 89  1  0  0  0  0
 33 90  1  0  0  0  0
 33 91  1  0  0  0  0
 34 35  1  0  0  0  0
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 34 96  1  0  0  0  0
 35 36  1  0  0  0  0
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 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
 37101  1  0  0  0  0
 37102  1  0  0  0  0
 38 41  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 43  2  0  0  0  0
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 42104  1  0  0  0  0
 43 44  1  0  0  0  0
 43103  1  0  0  0  0
 44 45  2  0  0  0  0
 44105  1  0  0  0  0
 45106  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13179027

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1060

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+MAAAAAAAAAAAAAAAAAAAAeIAAAAwYMEAAAAAAHiBAAAAHgAAAAAADxThmAYyAIMABACIAiFSEACCAAAkAAAIiAEIBMgIIDKAlRGGIQhkxiCIiYedyPCPgAAAAAAQAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[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]hexyl]isoindoline-1,3-dione

> <PUBCHEM_IUPAC_CAS_NAME>
2-[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]hexyl]isoindole-1,3-dione

> <PUBCHEM_IUPAC_NAME>
2-[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]hexyl]isoindole-1,3-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[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]hexyl]isoindole-1,3-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[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]hexyl]isoindoline-1,3-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C41H61NO3/c1-28(2)13-12-14-29(3)35-19-20-36-34-18-17-30-27-31(21-23-40(30,4)37(34)22-24-41(35,36)5)45-26-11-7-6-10-25-42-38(43)32-15-8-9-16-33(32)39(42)44/h8-9,15-17,28-29,31,34-37H,6-7,10-14,18-27H2,1-5H3/t29-,31+,34+,35-,36+,37+,40+,41-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ILBGKOKZXHBEPZ-LOOOARRWSA-N

> <PUBCHEM_XLOGP3_AA>
11.2

> <PUBCHEM_EXACT_MASS>
615.465

> <PUBCHEM_MOLECULAR_FORMULA>
C41H61NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
615.943

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OCCCCCCN5C(=O)C6=CC=CC=C6C5=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)OCCCCCCN5C(=O)C6=CC=CC=C6C5=O)C)C

> <PUBCHEM_CACTVS_TPSA>
46.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
615.465

> <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>
25  1  5
11  21  5
16  26  6
40  41  8
40  43  8
41  42  8
42  45  8
43  44  8
44  45  8
5  17  5
6  46  6
7  47  5
8  48  6
9  49  6

$$$$
12805542
  -OEChem-03101714322D

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    2.5369   -2.7866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9511    4.8372    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.0870    5.3405    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.2191    4.8438    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.2152    3.8438    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.6907    5.5014    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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   11.3272    5.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6684    5.2914    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.8152    4.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4152    3.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4693    3.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4069    1.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3391    6.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.2134    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.9754    4.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3168    5.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9875    6.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9652    6.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6359    7.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2722    5.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.2866    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350   -5.2866    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -5.7866    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030   -5.2866    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030   -4.2866    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5369   -3.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5873    5.7075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2263    5.4638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7534    4.1518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0821    5.9822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1571    3.2538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9354    5.8625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2746    5.1612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5032    3.7981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   15.1273    4.8696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5604    1.6483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
12805542

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
990

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OABAAAAAAAAAAAAAAAAAAYAAAAA0YIEAAAAAAGCAAAAAGgQACAAADxSkwAKCAAAABgiAAiBCAAAAAAAgABAACAAAAAgBEAIgAQACQAAFwAArAAPA4PQPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[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]hexylsulfanyl]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_CAS_NAME>
2-[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]hexylthio]-6-(hydroxymethyl)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_NAME>
2-[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]hexylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[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]hexylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[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]hexylthio]-6-methylol-tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C39H68O6S/c1-25(2)11-10-12-26(3)30-15-16-31-29-14-13-27-23-28(17-19-38(27,4)32(29)18-20-39(30,31)5)44-21-8-6-7-9-22-46-37-36(43)35(42)34(41)33(24-40)45-37/h13,25-26,28-37,40-43H,6-12,14-24H2,1-5H3

> <PUBCHEM_IUPAC_INCHIKEY>
CGPHGTBLEBJCCB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
9

> <PUBCHEM_EXACT_MASS>
664.474

> <PUBCHEM_MOLECULAR_FORMULA>
C39H68O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
665.027

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OCCCCCCSC5C(C(C(C(O5)CO)O)O)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OCCCCCCSC5C(C(C(C(O5)CO)O)O)O)C)C

> <PUBCHEM_CACTVS_TPSA>
125

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
664.474

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
46

> <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>
41  1  3
10  18  3
11  16  3
12  17  3
14  24  3
19  29  3
28  2  3
42  4  3
45  46  3
43  5  3
44  6  3
8  20  3
9  15  3

$$$$
12805525
  -OEChem-03101714322D

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    7.1961   -3.1564    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
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   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
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    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
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 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
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 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
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 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
 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
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 25 26  1  0  0  0  0
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 31 79  1  0  0  0  0
 31 80  1  0  0  0  0
 31 81  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>
12805525

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
699

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8IAAAAgAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAgAAAADxSigAICAAAABACAAiBCAAAAAAAgAAAACAAAAAgAAAIAAQACAAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-3-(6-iodohexoxy)-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-(6-iodohexoxy)-10,13-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-(6-iodohexoxy)-10,13-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-(6-iodanylhexoxy)-10,13-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-(6-iodohexoxy)-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/C33H57IO/c1-24(2)11-10-12-25(3)29-15-16-30-28-14-13-26-23-27(35-22-9-7-6-8-21-34)17-19-32(26,4)31(28)18-20-33(29,30)5/h13,24-25,27-31H,6-12,14-23H2,1-5H3/t25-,27+,28+,29-,30+,31+,32+,33-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VJEDJQCHBNNRTP-IJXDZZBXSA-N

> <PUBCHEM_XLOGP3_AA>
12.2

> <PUBCHEM_EXACT_MASS>
596.345

> <PUBCHEM_MOLECULAR_FORMULA>
C33H57IO

> <PUBCHEM_MOLECULAR_WEIGHT>
596.722

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

> <PUBCHEM_CACTVS_TPSA>
9.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
596.345

> <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>
14  24  6
23  2  5
3  15  5
4  36  6
5  37  5
6  38  6
7  39  6
9  19  5

$$$$
12402092
  -OEChem-03101714322D

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 15 20  1  0  0  0  0
 15 21  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 50  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 22  2  0  0  0  0
 18 53  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 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
 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 67  1  0  0  0  0
 27 71  1  0  0  0  0
 27 72  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
M  END
> <PUBCHEM_COMPOUND_CID>
12402092

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
618

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAAAAAADwSAgAACAAAAAACIAKBSAAAAAAAgAAAICAEAAEgAABIAAAAAAAAAgAAIAYMIiMCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-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/h13,15,18-20,22-25H,6-12,14,16-17H2,1-5H3/t19-,20?,22+,23-,24+,25+,26+,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IIPHPVVRBVBREZ-ZTPZMMAUSA-N

> <PUBCHEM_XLOGP3_AA>
9.1

> <PUBCHEM_EXACT_MASS>
384.339

> <PUBCHEM_MOLECULAR_FORMULA>
C27H44O

> <PUBCHEM_MOLECULAR_WEIGHT>
384.648

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(C=CC(=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]2CCC4[C@@]3(C=CC(=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>
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>
13  14  3
15  21  6
2  16  5
3  29  6
4  30  5
5  31  6
6  32  6
7  17  5

$$$$
12070223
  -OEChem-03101714322D

 80 83  0     1  0  0  0  0  0999 V2000
    2.5357   -3.2258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -0.1735    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -1.1735    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2868   -1.6803    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2787   -2.7219    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750    0.1313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -1.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -1.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0628    0.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -1.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -3.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -0.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -0.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -2.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -1.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    1.0818    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4037   -2.7291    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9288    0.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -1.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -0.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8467   -4.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8466   -4.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    1.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5179    1.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    2.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    2.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    3.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7425    3.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0962    4.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -2.0187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2820   -3.5719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7148    0.2632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    0.8015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    0.8015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -2.0451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -1.7874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -1.0882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.2587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    0.4092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -0.2811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7835   -3.7187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5818   -3.7156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -3.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -2.5995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -0.6496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -0.6342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783    1.6711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -3.3491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    0.8265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.4465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    0.8265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -1.0589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -1.7456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -0.6851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993   -0.0604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -0.6756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3085   -3.8316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5387   -4.6777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3848   -4.4475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3109   -4.4478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1587   -4.6715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3824   -3.8236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848    0.6684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    1.2007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    2.2402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    2.2876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    1.4120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    2.8582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    2.3259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4739    1.8251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0672    2.3574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1781    2.9338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8704    2.9948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5577    4.5536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6821    4.6010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6347    3.7255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3492    3.7294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6147    4.2082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 18  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  9  1  0  0  0  0
  2 19  1  1  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 31  1  6  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  4 21  1  1  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  5 32  1  6  0  0  0
  6 12  1  0  0  0  0
  6 17  1  0  0  0  0
  6 33  1  6  0  0  0
  7  8  2  0  0  0  0
  7 15  1  0  0  0  0
  8 13  1  0  0  0  0
  9 13  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 18  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  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 15  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 20  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  6  0  0  0
 17 48  1  0  0  0  0
 18 20  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 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 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
 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 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 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 30  1  0  0  0  0
 28 74  1  0  0  0  0
 29 75  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 78  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12070223

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
672

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwQIAAAAAAAEDAAAAAGgAACAAADxSggAICAAAAAgCAAgBAAAAAAAAgAAAACAAAAAgAEAIAAAAAQAAEgAAIAAOAwPAPgAAAAAAAAABAAAYAADAAAQAACAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,5R,10S,13R,14R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
(3S,5R,10S,13R,14R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,5R,10S,13R,14R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H50O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h19-20,22-23,25-26,30H,8-18H2,1-7H3/t20-,22-,23+,25+,26+,28-,29-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FYHRVINOXYETMN-QGBOJXOESA-N

> <PUBCHEM_XLOGP3_AA>
8.8

> <PUBCHEM_EXACT_MASS>
414.386

> <PUBCHEM_MOLECULAR_FORMULA>
C29H50O

> <PUBCHEM_MOLECULAR_WEIGHT>
414.718

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
414.386

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
18  1  5
17  25  6
2  19  5
3  31  6
4  21  5
5  32  6
6  33  6

$$$$
11988279
  -OEChem-03101714322D

 75 78  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
    5.6451   -3.6767    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
    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
    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
    3.8076   -3.7056    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  2  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
   11.5855    1.2665    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
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    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
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    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
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    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
    5.2478   -4.1527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -4.1496    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
    5.3787   -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
    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
    3.8100   -4.3256    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
   10.7250    1.4215    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
   11.1240    0.8524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9995    0.8050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0470    1.6805    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 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  9  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 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 18  1  1  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 16  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  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 16  1  0  0  0  0
 15 22  2  0  0  0  0
 16 48  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
 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 57  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 23  1  0  0  0  0
 22 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  6  0  0  0
 25 65  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  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
 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>
11988279

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
659

> <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)-10,13-dimethyl-17-[(1R,4R)-1,4,5-trimethylhexyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
(8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_NAME>
(8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

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

> <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/h17-20,23-26H,7-16H2,1-6H3/t19-,20-,23+,24-,25+,26+,27+,28-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QQIOPZFVTIHASB-IMUDCKKOSA-N

> <PUBCHEM_XLOGP3_AA>
8.8

> <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(CCC3C2CCC4=CC(=O)CCC34C)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]2CCC4=CC(=O)CC[C@]34C)C

> <PUBCHEM_CACTVS_TPSA>
17.1

> <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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  20  6
2  14  5
25  27  6
3  30  6
4  31  5
5  32  6
6  33  6
9  18  5

$$$$
11954197
  -OEChem-03101714322D

 76 79  0     1  0  0  0  0  0999 V2000
    7.9506   -3.5293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -3.5502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0747    4.0214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -0.4978    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -1.4978    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -1.9978    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -1.4978    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750   -0.1931    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628    0.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -2.0047    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -1.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -0.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -0.9978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -3.0394    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.9288    0.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3433   -3.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -1.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    0.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -3.0535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5179    1.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    1.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    2.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    3.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7146    2.7602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8135    3.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -2.3431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9329   -1.0728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7148   -0.0612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    0.4771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    0.4771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -2.3695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -2.1118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    0.0848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -0.6055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -1.4126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.5831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6116   -2.7221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783    1.3467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    0.5022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1832   -4.1871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6745   -0.9999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -4.0720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -4.0689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -1.3833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -2.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848    0.3440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    0.8763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -3.6735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    1.9158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    1.9632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    1.0876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9578   -4.1493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    2.5338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    2.0015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4739    1.5007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0672    2.0330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5219    2.1709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0061    3.9709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2242    3.5742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6209    2.7922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3039    2.5676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9072    3.3496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6814    4.1493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 14  1  1  6  0  0  0
  1 64  1  0  0  0  0
 24  2  1  1  0  0  0
  2 67  1  0  0  0  0
  3 28  1  0  0  0  0
  3 76  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 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
 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>
11954197

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
669

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAAD1SggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAFAIAAQAAUAAEwAAIEAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,7S,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]phenanthrene-3,7-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,7S,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]phenanthrene-3,7-diol

> <PUBCHEM_IUPAC_NAME>
(3S,7S,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]phenanthrene-3,7-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,7S,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]phenanthrene-3,7-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,7S,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]phenanthrene-3,7-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O3/c1-17(7-6-12-25(2,3)30)20-8-9-21-24-22(11-14-27(20,21)5)26(4)13-10-19(28)15-18(26)16-23(24)29/h16-17,19-24,28-30H,6-15H2,1-5H3/t17-,19+,20-,21+,22+,23-,24+,26+,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BQMSKLCEWBSPPY-IKVTXIKFSA-N

> <PUBCHEM_XLOGP3_AA>
5.7

> <PUBCHEM_EXACT_MASS>
418.345

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O3

> <PUBCHEM_MOLECULAR_WEIGHT>
418.662

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCCC(C)(C)O)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)O)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]2[C@@H](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>
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

$$$$
11954196
  -OEChem-03101714322D

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    3.4025   -3.5065    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
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 27  3  1  1  0  0  0
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  6  7  1  0  0  0  0
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 15 25  1  6  0  0  0
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 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
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 69  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>
11954196

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
657

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAFAIAAQAAUAAEwAAIEAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,7S,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]phenanthrene-3,7-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,7S,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]phenanthrene-3,7-diol

> <PUBCHEM_IUPAC_NAME>
(3S,7S,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]phenanthrene-3,7-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,7S,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]phenanthrene-3,7-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,7S,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]phenanthrene-3,7-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O3/c1-16(2)23(29)9-6-17(3)20-7-8-21-25-22(11-13-27(20,21)5)26(4)12-10-19(28)14-18(26)15-24(25)30/h15-17,19-25,28-30H,6-14H2,1-5H3/t17-,19+,20-,21+,22+,23+,24-,25+,26+,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZNCHPOYZMVVJCK-LIZWOPGQSA-N

> <PUBCHEM_XLOGP3_AA>
5.9

> <PUBCHEM_EXACT_MASS>
418.345

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O3

> <PUBCHEM_MOLECULAR_WEIGHT>
418.662

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(CCC(C)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)O)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]2[C@@H](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>
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>
14  1  6
10  20  5
15  25  6
24  2  5
27  3  5
4  16  5
5  31  6
6  32  5
7  33  6
8  34  6

$$$$
11783955
  -OEChem-03101714322D

 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
    4.7510   -2.1143    0.0000 C   0  0  1  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
    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
    4.7430   -3.1559    0.0000 C   0  0  1  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
    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
    4.7587   -1.1143    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
    3.8076   -3.7056    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
    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
    4.7463   -4.0059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -4.1527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -4.1496    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
    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
    3.8361   -0.9303    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
    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
    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
    2.3430   -1.7620    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  8  1  0  0  0  0
  2 16  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  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 15  1  0  0  0  0
  6 32  1  6  0  0  0
  7 13  1  0  0  0  0
  7 17  1  1  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  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 14  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 13 43  1  6  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  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 50  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 22  2  0  0  0  0
 18 53  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 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
 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 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>
11783955

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
618

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAAAAAADwSAgAACAAAAAACIAKBSAAAAAAAgAAAICAEAAEgAABIAAAAAAAAAgAAIAYMIiMCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(5S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-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/h13,15,18-20,22-25H,6-12,14,16-17H2,1-5H3/t19-,20+,22+,23-,24+,25+,26+,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IIPHPVVRBVBREZ-UXIWKSIVSA-N

> <PUBCHEM_XLOGP3_AA>
9.1

> <PUBCHEM_EXACT_MASS>
384.339

> <PUBCHEM_MOLECULAR_FORMULA>
C27H44O

> <PUBCHEM_MOLECULAR_WEIGHT>
384.648

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(C=CC(=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[C@@H]4[C@@]3(C=CC(=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>
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>
13  43  6
15  21  6
2  16  5
3  29  6
4  30  5
5  31  6
6  32  6
7  17  5

$$$$
11583880
  -OEChem-03101714322D

 79 82  0     1  0  0  0  0  0999 V2000
    3.4022   -3.1660    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2663   -3.6693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8053    3.9022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -2.6627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8989   -4.0301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9056   -2.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6594   -0.6170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6594   -1.6170    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7934   -2.1170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9273   -1.6170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6056   -0.3123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7934   -0.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0173   -2.1238    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6056   -1.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9273   -0.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1892   -1.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8094   -3.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9163    0.6382    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6594    0.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0093   -3.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0905   -1.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9114   -3.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0250   -1.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4186   -3.0430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3096    0.5104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2794    0.3830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5086    0.7571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5991   -2.8596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7099    1.7966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8344    1.8440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7870    0.9685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1849    2.4146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5916    1.8823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2045    1.3815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7978    1.9138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2525    2.0517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0345    2.4484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6377    3.2304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7367    3.8517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9548    3.4550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3515    2.6731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4119    4.0301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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  2  1  1  0  0  0
  3 31  1  0  0  0  0
  3 78  1  0  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  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
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 13 21  1  0  0  0  0
 13 23  1  1  0  0  0
 14 16  1  0  0  0  0
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 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
 32 72  1  0  0  0  0
 32 73  1  0  0  0  0
 32 74  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>
11583880

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
858

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OABAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAAD1SggAICAAAAAoCAAiBCADAAAAAgAAAACAAAAAgAAAIAAQAAQAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <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-yl] hydrogen sulfate

> <PUBCHEM_IUPAC_CAS_NAME>
sulfuric acid [(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-yl] ester

> <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-yl] hydrogen sulfate

> <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-yl] hydrogen sulfate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sulfuric acid [(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-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O5S/c1-18(7-6-14-25(2,3)28)22-10-11-23-21-9-8-19-17-20(32-33(29,30)31)12-15-26(19,4)24(21)13-16-27(22,23)5/h8,18,20-24,28H,6-7,9-17H2,1-5H3,(H,29,30,31)/t18-,20+,21+,22-,23+,24+,26+,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PIUZYOCNZPYXOA-ZHHJOTBYSA-N

> <PUBCHEM_XLOGP3_AA>
6.4

> <PUBCHEM_EXACT_MASS>
482.307

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
482.72

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

> <PUBCHEM_CACTVS_TPSA>
92.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
482.307

> <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  36  6
11  37  6
13  23  5
18  28  6
27  2  5
7  19  5
8  34  6
9  35  5

$$$$
11452005
  -OEChem-03101714322D

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   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
   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
 23  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 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
 12 42  1  0  0  0  0
 13 19  1  0  0  0  0
 13 22  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 21  2  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 20  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 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
 22 59  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 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
 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>
11452005

> <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>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAFAIAAQAAUAAEgAAIEAOAwPAPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,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-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,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-3-ol

> <PUBCHEM_IUPAC_NAME>
(3S,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-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,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-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,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-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/h17-19,21-25,28H,6-16H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UIMGHSAOLFTOBF-DPAQBDIFSA-N

> <PUBCHEM_XLOGP3_AA>
8.6

> <PUBCHEM_EXACT_MASS>
386.355

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O

> <PUBCHEM_MOLECULAR_WEIGHT>
386.664

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4=CC(CCC34C)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]2CCC4=C[C@H](CC[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>
23  1  5
13  22  6
2  14  5
3  29  6
4  30  5
5  31  6
6  32  6
8  18  5

$$$$
11153405
  -OEChem-03101714322D

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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
    6.1968   -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  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
    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
    9.4586   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1857    0.6478    0.0000 C   0  0  1  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
    7.8022   -2.5267    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
    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
    5.2820   -4.0059    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
    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
    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
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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 14  1  1  0  0  0
  3  5  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 16  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  6  0  0  0
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  7 15  1  0  0  0  0
  7 19  1  1  0  0  0
  8  9  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  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
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 12 18  1  0  0  0  0
 12 41  1  0  0  0  0
 13 22  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 20  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 17  2  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>
11153405

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
579

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCAACBCAAAAAAAgAAAICAAAAAgAEAIAAQAAQAAEgAAIAAOAwPAPgAAAAAAAAADAAAYAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,8S,9S,10S,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-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]-2,3,4,5,8,9,11,12,14,15,16,17-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]-2,3,4,5,8,9,11,12,14,15,16,17-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]-2,3,4,5,8,9,11,12,14,15,16,17-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-2,3,4,5,8,9,11,12,14,15,16,17-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/h9-10,18-25,28H,6-8,11-17H2,1-5H3/t19-,20?,21+,22+,23-,24+,25+,26+,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QGXDSTQHHLUNOW-UJOPKFNNSA-N

> <PUBCHEM_XLOGP3_AA>
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(CCC3C2C=CC4C3(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=CC4[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>
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
12  41  3
13  23  6
2  14  5
3  29  6
4  30  6
5  31  5
6  32  6
7  19  5

$$$$
11060230
  -OEChem-03101714322D

 85 89  0     1  0  0  0  0  0999 V2000
   10.8828   -2.9168    0.0000 O   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
    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
   11.8072    0.4194    0.0000 C   0  0  2  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
    9.9950    0.6146    0.0000 C   0  0  0  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
    8.2190   -1.3922    0.0000 C   0  0  2  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
   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
   10.0110   -2.4269    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
    8.2267   -0.3922    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
    7.2755   -2.9835    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
    6.3442   -1.3561    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
   12.6469    0.5512    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
   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
   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
    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
    9.1154   -3.5746    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
   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
    6.1397   -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
    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
    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
  1 16  2  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  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 38  1  6  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 39  1  1  0  0  0
  7 13  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 12  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 13  1  0  0  0  0
 10 44  1  0  0  0  0
 10 45  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 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 22  1  0  0  0  0
 14 25  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 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 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 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 26  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 23 24  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
 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 78  1  0  0  0  0
 31 79  1  0  0  0  0
 31 80  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 81  1  0  0  0  0
 34 36  2  0  0  0  0
 34 82  1  0  0  0  0
 35 37  2  0  0  0  0
 35 83  1  0  0  0  0
 36 37  1  0  0  0  0
 36 84  1  0  0  0  0
 37 85  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11060230

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
882

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMEAAAAAAGCBAAAAGgAAAAAADxSgmAIyCIAABACIAqDSCAACAAAkAAAIiAEACMgIJjKANRiCMQAkwAEIqYeIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-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] benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
benzoic acid [(3S,8S,9S,10R,13R,14S,17R)-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>
[(3S,8S,9S,10R,13R,14S,17R)-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] benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-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] benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
benzoic acid [(3S,8S,9S,10R,13R,14S,17R)-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/C34H48O3/c1-22(2)10-9-11-23(3)27-14-15-28-31-29(17-19-34(27,28)5)33(4)18-16-26(20-25(33)21-30(31)35)37-32(36)24-12-7-6-8-13-24/h6-8,12-13,21-23,26-29,31H,9-11,14-20H2,1-5H3/t23-,26+,27-,28+,29+,31+,33+,34-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CSZVQZAYIQQOMB-CKZQZXSRSA-N

> <PUBCHEM_XLOGP3_AA>
9.7

> <PUBCHEM_EXACT_MASS>
504.36

> <PUBCHEM_MOLECULAR_FORMULA>
C34H48O3

> <PUBCHEM_MOLECULAR_WEIGHT>
504.755

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2C(=O)C=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]2C(=O)C=C4[C@@]3(CC[C@@H](C4)OC(=O)C5=CC=CC=C5)C)C

> <PUBCHEM_CACTVS_TPSA>
43.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
504.36

> <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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  19  5
14  25  6
24  2  5
32  33  8
32  34  8
33  35  8
34  36  8
35  37  8
36  37  8
4  15  5
5  38  6
6  39  5
7  40  6
8  41  6

$$$$
11025496
  -OEChem-03101714322D

 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
    6.1808   -3.6767    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
    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
    3.4120   -2.0781    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
    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
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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
    4.3457   -4.3256    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
    3.4020   -4.0131    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
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  2  7  1  0  0  0  0
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 28 74  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11025496

> <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>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAFAIAAQAAUAAEgAAIEAOAwPAPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(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-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(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-3-ol

> <PUBCHEM_IUPAC_NAME>
(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-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(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-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(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-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/h17-19,21-25,28H,6-16H2,1-5H3/t19-,21?,22+,23-,24+,25+,26+,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UIMGHSAOLFTOBF-FNOPAARDSA-N

> <PUBCHEM_XLOGP3_AA>
8.6

> <PUBCHEM_EXACT_MASS>
386.355

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O

> <PUBCHEM_MOLECULAR_WEIGHT>
386.664

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4=CC(CCC34C)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]2CCC4=CC(CC[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>
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  22  6
2  14  5
23  62  3
3  29  6
4  30  5
5  31  6
6  32  6
8  18  5

$$$$
10916063
  -OEChem-03101714322D

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 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 22  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 21  2  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 20  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 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
 22 59  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 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
 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>
10916063

> <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>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAFAIAAQAAUAAEgAAIEAOAwPAPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3R,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-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(3R,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-3-ol

> <PUBCHEM_IUPAC_NAME>
(3R,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-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3R,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-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3R,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-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/h17-19,21-25,28H,6-16H2,1-5H3/t19-,21-,22+,23-,24+,25+,26+,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UIMGHSAOLFTOBF-VEIPTCAHSA-N

> <PUBCHEM_XLOGP3_AA>
8.6

> <PUBCHEM_EXACT_MASS>
386.355

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O

> <PUBCHEM_MOLECULAR_WEIGHT>
386.664

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4=CC(CCC34C)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]2CCC4=C[C@@H](CC[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>
23  1  6
13  22  6
2  14  5
3  29  6
4  30  5
5  31  6
6  32  6
8  18  5

$$$$
10053034
  -OEChem-03101714322D

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    9.8000   -2.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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   14.3212   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.7035    0.5200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7324   -2.6697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9353   -2.6666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0637   -4.1131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8608   -4.1162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0003   -2.6630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    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
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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 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
  6 42  1  6  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 43  1  6  0  0  0
  8 11  1  0  0  0  0
  8 44  1  0  0  0  0
  8 45  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 46  1  0  0  0  0
 10 47  1  0  0  0  0
 11 48  1  0  0  0  0
 11 49  1  0  0  0  0
 12 50  1  0  0  0  0
 12 51  1  0  0  0  0
 13 18  1  0  0  0  0
 13 52  1  0  0  0  0
 13 53  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  6  0  0  0
 14 54  1  0  0  0  0
 15 55  1  0  0  0  0
 15 56  1  0  0  0  0
 15 57  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 58  1  0  0  0  0
 17 59  1  0  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 23  1  0  0  0  0
 20 64  1  0  0  0  0
 20 65  1  0  0  0  0
 21 23  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 70  1  0  0  0  0
 24 71  1  0  0  0  0
 24 72  1  0  0  0  0
 24 73  1  0  0  0  0
 25 26  1  0  0  0  0
 25 74  1  0  0  0  0
 25 75  1  0  0  0  0
 26 27  1  0  0  0  0
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 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
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 29 80  1  0  0  0  0
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 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
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 37 98  1  0  0  0  0
 38 39  1  0  0  0  0
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 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

$$$$
10026694
  -OEChem-03101714322D

 76 79  0     1  0  0  0  0  0999 V2000
    7.0628    0.4632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9506   -4.0683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -4.0891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4069    4.2268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1177    3.0700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -1.0368    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -2.0368    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -2.5368    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -2.0368    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2868   -2.5436    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -0.7321    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.5368    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1968   -1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -3.5852    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -2.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -3.5783    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4586   -1.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -4.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -1.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -0.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    0.2185    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3433   -4.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -1.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -2.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -3.5925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1642    0.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5179    0.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    1.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    1.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    2.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7425    2.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0962    3.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -2.8820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -2.9561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -1.6118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7148   -0.6002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5259   -0.2268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847   -0.4542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -1.1445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2820   -4.4352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -2.9084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -2.6508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6116   -3.2611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -1.9515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -1.1221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7835   -4.5820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5818   -4.5790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -1.5129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -1.4975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488   -0.0368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.5832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088   -0.0368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783    0.8078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -4.6109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -4.6079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -1.5485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993   -0.9237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -1.5389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -1.9222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -2.6089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8686   -3.2794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5259    0.7732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848   -0.1950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    0.3373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9578   -4.6882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    1.3768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    1.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    0.5487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.7771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    1.9948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    1.4625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8674    1.1199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8704    2.1315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3492    2.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6147    3.3448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9928    4.6882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  6  0  0  0
  1 62  1  0  0  0  0
 16  2  1  6  0  0  0
  2 65  1  0  0  0  0
 25  3  1  6  0  0  0
  3 69  1  0  0  0  0
  4 32  1  0  0  0  0
  4 76  1  0  0  0  0
  5 32  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 20  1  1  0  0  0
  7  8  1  0  0  0  0
  7 15  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 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 35  1  6  0  0  0
 10 14  1  0  0  0  0
 10 19  1  0  0  0  0
 10 23  1  1  0  0  0
 11 17  1  0  0  0  0
 11 21  1  0  0  0  0
 11 36  1  6  0  0  0
 12 13  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 18  1  0  0  0  0
 14 22  1  0  0  0  0
 14 40  1  1  0  0  0
 15 17  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 18  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  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 26  1  0  0  0  0
 21 27  1  6  0  0  0
 21 53  1  0  0  0  0
 22 25  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 24 25  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
 26 28  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  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 70  1  0  0  0  0
 28 71  1  0  0  0  0
 29 30  2  0  0  0  0
 29 72  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  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
M  END
> <PUBCHEM_COMPOUND_CID>
10026694

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
748

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDAAAAAGgAACAAADxSggAICCAAAAgCIAiDSCAAAAAAgAAAACAEAAEgAFAIAAQAAUAAEgAAIEYOA4PQPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z,6R)-2-methyl-6-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoic acid

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

> <PUBCHEM_IUPAC_NAME>
(Z,6R)-2-methyl-6-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z,6R)-6-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3,7,12-tris(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-hept-2-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z,6R)-2-methyl-6-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H44O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h7,15,17-24,28-30H,5-6,8-14H2,1-4H3,(H,31,32)/b16-7-/t15-,17+,18-,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VXQOOUCCLSSSSV-DAKXIUMLSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
448.319

> <PUBCHEM_MOLECULAR_FORMULA>
C27H44O5

> <PUBCHEM_MOLECULAR_WEIGHT>
448.644

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCC=C(C)C(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C

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

> <PUBCHEM_CACTVS_TPSA>
98

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
448.319

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
11

> <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>
12  1  6
10  23  5
11  36  6
14  40  5
16  2  6
21  27  6
25  3  6
6  20  5
7  33  6
8  34  5
9  35  6

$$$$
9961351
  -OEChem-03101714322D

114118  0     1  0  0  0  0  0999 V2000
    6.0010   -3.7866    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.7134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.7866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.7866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -6.7866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -5.7866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.7866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9511    4.8372    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0870    5.3405    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2191    4.8438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2152    3.8438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6907    5.5014    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9473    3.8372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3192    3.3126    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3000    6.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0793    3.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2891    6.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3272    5.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6684    5.2914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8152    4.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4152    3.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3402    2.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4192    4.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1872    2.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4693    3.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4069    1.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3391    6.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.2134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9754    4.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3168    5.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9875    6.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9652    6.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6359    7.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2722    5.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.2866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350   -5.2866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -5.7866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030   -5.2866    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -4.2866    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5369   -3.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4020    5.8437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2289    5.6938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9530    4.2660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2273    6.1606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1571    3.2538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5583    3.9425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3033    6.9315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6838    6.3799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6790    2.8671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4760    2.8640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8794    6.6002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1627    7.0177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7336    5.8502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9354    5.8625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2746    5.1612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5032    3.7981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3510    4.0218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1273    4.8696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5604    1.6483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9489    2.3457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8846    5.1857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8793    2.2779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7253    2.5080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4951    3.3541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2625    3.8829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8581    3.1946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0114    1.1970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8096    1.2032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5726    6.6075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8140    6.3628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4663    1.5934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3854    4.1494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1658    3.7496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5655    4.5300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0834    5.2488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8419    5.4935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2210    7.1392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4624    6.8945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8112    0.1308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2097    0.8211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5714    6.2247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210    0.7960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1350   -5.9066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4030   -3.6666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5380   -5.4766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -2.4766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 40  1  0  0  0  0
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 42  4  1  1  0  0  0
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 43  5  1  1  0  0  0
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 44  6  1  6  0  0  0
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 20 64  1  0  0  0  0
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 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 35  1  0  0  0  0
 33 36  1  0  0  0  0
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 38 39  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
 41 42  1  0  0  0  0
 41104  1  0  0  0  0
 42 43  1  0  0  0  0
 42105  1  0  0  0  0
 43 44  1  0  0  0  0
 43106  1  0  0  0  0
 44 45  1  0  0  0  0
 44107  1  0  0  0  0
 45 46  1  1  0  0  0
 45108  1  0  0  0  0
 46109  1  0  0  0  0
 46110  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9961351

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
990

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OABAAAAAAAAAAAAAAAAAAYAAAAA0YIEAAAAAAGCAAAAAGgQACAAADxSkwAKCAAAABgiAAiBCAAAAAAAgABAACAAAAAgBEAIgAQACQAAFwAArAAPA4PQPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3S,4S,5S,6R)-2-[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]hexylsulfanyl]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3S,4S,5S,6R)-2-[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]hexylthio]-6-(hydroxymethyl)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_NAME>
(2S,3S,4S,5S,6R)-2-[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]hexylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3S,4S,5S,6R)-2-[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]hexylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3S,4S,5S,6R)-2-[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]hexylthio]-6-methylol-tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C39H68O6S/c1-25(2)11-10-12-26(3)30-15-16-31-29-14-13-27-23-28(17-19-38(27,4)32(29)18-20-39(30,31)5)44-21-8-6-7-9-22-46-37-36(43)35(42)34(41)33(24-40)45-37/h13,25-26,28-37,40-43H,6-12,14-24H2,1-5H3/t26-,28+,29+,30-,31+,32+,33-,34-,35+,36+,37+,38+,39-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CGPHGTBLEBJCCB-QPTRWTOESA-N

> <PUBCHEM_XLOGP3_AA>
9

> <PUBCHEM_EXACT_MASS>
664.474

> <PUBCHEM_MOLECULAR_FORMULA>
C39H68O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
665.027

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OCCCCCCSC5C(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)OCCCCCCS[C@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C

> <PUBCHEM_CACTVS_TPSA>
125

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
664.474

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
46

> <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>
41  1  5
10  48  6
11  49  5
12  50  5
14  24  6
19  29  5
28  2  6
42  4  5
45  46  5
43  5  5
44  6  6
8  20  6
9  47  5

$$$$
9930097
  -OEChem-03101714322D

 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
    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
    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
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    4.6745   -1.1095    0.0000 H   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
    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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   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
  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
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  5 13  1  0  0  0  0
  5 19  1  1  0  0  0
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  6 14  1  0  0  0  0
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  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
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 13 20  1  0  0  0  0
 13 41  1  0  0  0  0
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 14 22  1  0  0  0  0
 14 23  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 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
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 20 21  1  0  0  0  0
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 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
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 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

$$$$
9912297
  -OEChem-03101714322D

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    8.0426    0.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5977    1.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4954    1.5533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0887    2.0856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0211    3.3004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7650    3.7432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1717    3.2109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1645    4.4361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4300    4.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9511    4.1804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3636    2.2234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0981    1.7446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5769    2.4791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9352    4.1253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  6  0  0  0
  1 56  1  0  0  0  0
 18  2  1  1  0  0  0
  2 64  1  0  0  0  0
 26  3  1  6  0  0  0
  3 67  1  0  0  0  0
  4 24  2  0  0  0  0
 27  5  1  1  0  0  0
  5 68  1  0  0  0  0
  6 31  1  0  0  0  0
  6 77  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  1  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 18  1  0  0  0  0
  9 34  1  6  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 10 35  1  6  0  0  0
 11 17  1  0  0  0  0
 11 20  1  0  0  0  0
 11 23  1  1  0  0  0
 12 16  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 21  2  0  0  0  0
 14 15  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 22  1  0  0  0  0
 17 24  1  0  0  0  0
 17 44  1  1  0  0  0
 18 26  1  0  0  0  0
 18 28  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 25  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 24  1  0  0  0  0
 21 50  1  0  0  0  0
 22 27  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 25 27  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
 26 29  1  0  0  0  0
 26 59  1  0  0  0  0
 27 60  1  0  0  0  0
 28 61  1  0  0  0  0
 28 62  1  0  0  0  0
 28 63  1  0  0  0  0
 29 30  1  0  0  0  0
 29 65  1  0  0  0  0
 29 66  1  0  0  0  0
 30 31  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  1  0  0  0  0
 32 71  1  0  0  0  0
 32 72  1  0  0  0  0
 32 73  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>
9912297

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
837

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAAD1SggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAEgBFBIAAQAAUAAEgAAJEQPK6PSPgAAAAAAAAADAAAYAADAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,5R,9R,10R,13R,14S,17S)-3,14-dihydroxy-10,13-dimethyl-17-[(1R,2R)-1,2,5-trihydroxy-1,5-dimethyl-hexyl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,5R,9R,10R,13R,14S,17S)-10,13-dimethyl-17-[(2R,3R)-6-methyl-2,3,6-tris(oxidanyl)heptan-2-yl]-3,14-bis(oxidanyl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,5R,9R,10R,13R,14S,17S)-3,14-dihydroxy-10,13-dimethyl-17-[(1R,2R)-1,2,5-trihydroxy-1,5-dimethyl-hexyl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H44O6/c1-23(2,31)10-9-22(30)26(5,32)21-8-13-27(33)18-15-20(29)19-14-16(28)6-11-24(19,3)17(18)7-12-25(21,27)4/h15-17,19,21-22,28,30-33H,6-14H2,1-5H3/t16-,17-,19-,21-,22+,24+,25+,26+,27+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JNTQSSGVHLUIBL-GLPVALQZSA-N

> <PUBCHEM_XLOGP3_AA>
1.4

> <PUBCHEM_EXACT_MASS>
464.314

> <PUBCHEM_MOLECULAR_FORMULA>
C27H44O6

> <PUBCHEM_MOLECULAR_WEIGHT>
464.643

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC(CC1C(=O)C=C3C2CCC4(C3(CCC4C(C)(C(CCC(C)(C)O)O)O)O)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@@H](C[C@H]1C(=O)C=C3[C@@H]2CC[C@]4([C@]3(CC[C@@H]4[C@](C)([C@@H](CCC(C)(C)O)O)O)O)C)O

> <PUBCHEM_CACTVS_TPSA>
118

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
464.314

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
8  1  6
10  35  6
11  23  5
17  44  5
18  2  5
26  3  6
27  5  5
7  19  5
9  34  6

$$$$
9909847
  -OEChem-03101714322D

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   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
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    7.0628   -2.3776    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1968   -1.8776    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    7.0789   -3.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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  3  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
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    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
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    9.4498    1.1856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    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
    3.4020   -4.2832    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
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  2 74  1  0  0  0  0
  3 30  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 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 32  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 33  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  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 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 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
 14 44  1  0  0  0  0
 15 23  1  0  0  0  0
 15 25  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
 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
 18 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 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 26  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 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
M  END
> <PUBCHEM_COMPOUND_CID>
9909847

> <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>
6-(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>
6-(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>
6-(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>
6-(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>
6-(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)

> <PUBCHEM_IUPAC_INCHIKEY>
WVXOMPRLWLXFAP-UHFFFAOYSA-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>
CC(CCCC(C)C(=O)O)C1CCC2C1(CCC3C2CC=C4C3(CCC(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>
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>
10  20  3
15  45  3
24  61  3
28  70  3
4  16  3
5  31  3
6  32  3
7  33  3
8  34  3

$$$$
9908107
  -OEChem-03101714322D

 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

$$$$
9604529
  -OEChem-03101714322D

 86 89  0     1  0  0  0  0  0999 V2000
    2.8680   -3.2454    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    3.7359   -2.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -3.2520    0.0000 N   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
   10.9393   -1.5044    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
    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
    8.2451   -3.2690    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
    7.3587   -0.7066    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
    5.4763   -1.6704    0.0000 C   0  0  0  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
    6.4076   -3.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4679   -2.7554    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
   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
    2.0000   -3.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3713   -2.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646   -4.1133    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
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   14.6789    4.1819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 33 80  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9604529

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
764

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6IAgAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAHBAEAEAADwiBAABCAAAQAAGgAyBiAAAAAAAgAAAACAAwABgAAAIAAQAAAAAAgAAIAAMAgMAPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-17-(1,5-dimethylhexyl)-10,13-dimethyl-N-trimethylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-10,13-dimethyl-17-(6-methylheptan-2-yl)-N-trimethylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine

> <PUBCHEM_IUPAC_NAME>
(E)-10,13-dimethyl-17-(6-methylheptan-2-yl)-N-trimethylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-10,13-dimethyl-17-(6-methylheptan-2-yl)-N-trimethylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-[17-(1,5-dimethylhexyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]-trimethylsilyloxy-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H53NOSi/c1-21(2)10-9-11-22(3)26-14-15-27-25-13-12-23-20-24(31-32-33(6,7)8)16-18-29(23,4)28(25)17-19-30(26,27)5/h20-22,25-28H,9-19H2,1-8H3/b31-24+

> <PUBCHEM_IUPAC_INCHIKEY>
LOBRXLLSZXTIHV-QFMPWRQOSA-N

> <PUBCHEM_EXACT_MASS>
471.39

> <PUBCHEM_MOLECULAR_FORMULA>
C30H53NOSi

> <PUBCHEM_MOLECULAR_WEIGHT>
471.845

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4=CC(=NO[Si](C)(C)C)CCC34C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4=C/C(=N/O[Si](C)(C)C)/CCC34C)C

> <PUBCHEM_CACTVS_TPSA>
21.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
471.39

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
7

> <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>
11  20  3
15  48  3
4  16  3
5  34  3
6  35  3
7  36  3
8  37  3

$$$$
9604528
  -OEChem-03101714322D

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  1  2  1  0  0  0  0
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 34 83  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9604528

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
794

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6IAgAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAHBAEAEAADwiBAABCAAAQAAGgAyBiAAAAAAAgAAAACAAwABgAAAIAAQAAAAAAgAAIAAMAgMAPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-10,13-dimethyl-17-(1,4,5-trimethylhexyl)-N-trimethylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-N-trimethylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine

> <PUBCHEM_IUPAC_NAME>
(E)-17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-N-trimethylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-N-trimethylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-[10,13-dimethyl-17-(1,4,5-trimethylhexyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]-trimethylsilyloxy-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C31H55NOSi/c1-21(2)22(3)10-11-23(4)27-14-15-28-26-13-12-24-20-25(32-33-34(7,8)9)16-18-30(24,5)29(26)17-19-31(27,28)6/h20-23,26-29H,10-19H2,1-9H3/b32-25+

> <PUBCHEM_IUPAC_INCHIKEY>
BAYSVJISKLMRMP-WGPBWIAQSA-N

> <PUBCHEM_EXACT_MASS>
485.405

> <PUBCHEM_MOLECULAR_FORMULA>
C31H55NOSi

> <PUBCHEM_MOLECULAR_WEIGHT>
485.872

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2CCC4=CC(=NO[Si](C)(C)C)CCC34C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2CCC4=C/C(=N/O[Si](C)(C)C)/CCC34C)C

> <PUBCHEM_CACTVS_TPSA>
21.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
485.405

> <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>
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>
11  20  3
15  49  3
27  70  3
4  16  3
5  35  3
6  36  3
7  37  3
8  38  3

$$$$
9604526
  -OEChem-03101714322D

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 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 81  1  0  0  0  0
 32 82  1  0  0  0  0
 32 83  1  0  0  0  0
 33 84  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 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
M  END
> <PUBCHEM_COMPOUND_CID>
9604526

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
809

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+IAgAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAHBAEAEAADwiBAABCAAAQAAGgAyBiAAAAAAAgAAAACAAwABgAAAIAAQAAAAAAgAAIAAMAgMAPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-17-(4-ethyl-1,5-dimethyl-hexyl)-10,13-dimethyl-N-trimethylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-N-trimethylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine

> <PUBCHEM_IUPAC_NAME>
(E)-17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-N-trimethylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-17-(5-ethyl-6-methyl-heptan-2-yl)-10,13-dimethyl-N-trimethylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-[17-(4-ethyl-1,5-dimethyl-hexyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]-trimethylsilyloxy-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C32H57NOSi/c1-10-24(22(2)3)12-11-23(4)28-15-16-29-27-14-13-25-21-26(33-34-35(7,8)9)17-19-31(25,5)30(27)18-20-32(28,29)6/h21-24,27-30H,10-20H2,1-9H3/b33-26+

> <PUBCHEM_IUPAC_INCHIKEY>
VLCYZMCHAIOPKM-MHTZHOPKSA-N

> <PUBCHEM_EXACT_MASS>
499.421

> <PUBCHEM_MOLECULAR_FORMULA>
C32H57NOSi

> <PUBCHEM_MOLECULAR_WEIGHT>
499.899

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(CCC(C)C1CCC2C1(CCC3C2CCC4=CC(=NO[Si](C)(C)C)CCC34C)C)C(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(CCC(C)C1CCC2C1(CCC3C2CCC4=C/C(=N/O[Si](C)(C)C)/CCC34C)C)C(C)C

> <PUBCHEM_CACTVS_TPSA>
21.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
499.421

> <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>
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>
11  20  3
15  50  3
27  71  3
4  16  3
5  36  3
6  37  3
7  38  3
8  39  3

$$$$
9578278
  -OEChem-03101714322D

 80 83  0     1  0  0  0  0  0999 V2000
    3.7421   -2.8760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0024   -4.8693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7344   -4.8760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7460   -1.8760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1391    1.1763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1391    0.1763    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2730   -0.3237    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.4070    0.1763    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.0853    1.4810    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2730    1.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0853   -0.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4970   -0.3305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4070    1.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6689    0.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2891   -1.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3960    2.4316    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1391    2.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4890   -1.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3911   -1.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5702    0.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5047    0.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3745    2.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6223   -0.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7281    3.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5536   -1.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6139   -1.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6851    3.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6636    3.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9743    4.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9528    4.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3065    5.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742   -3.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703   -4.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2290   -0.6689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0124   -0.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1432    0.6013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9250    1.6129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6716    2.1512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8745    2.1512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8343   -0.6953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6227   -0.4377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1950    1.7589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7964    1.0686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1298    0.2616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1298    1.0910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5071   -1.9456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8983   -1.2497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7893    2.3037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7591    2.1763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1391    2.7963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5191    2.1763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9938   -2.3689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7920   -2.3659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9784    0.7002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1803    0.7156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1247    0.6646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5095    1.2894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8848    0.6742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3950    2.0181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9883    2.5504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4178    0.2909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0106   -0.3958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1896    3.5899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3140    3.6373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2666    2.7618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5560   -2.5419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6646    4.2080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0713    3.6756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6842    3.1748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2774    3.7072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3676    4.6172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7679    5.9034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8924    5.9508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8450    5.0753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0807    4.3446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5595    5.0791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8249    5.5579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6644   -2.7893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632   -3.4780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.4893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 32  1  0  0  0  0
  2 33  1  0  0  0  0
  2 80  1  0  0  0  0
  3 33  2  0  0  0  0
  4 26  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 11  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 35  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 36  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 37  1  6  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 14  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
 12 21  1  1  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 19  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 22  1  0  0  0  0
 16 24  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 19  1  0  0  0  0
 18 25  2  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 56  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 27  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
 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
 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 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
 32 33  1  0  0  0  0
 32 78  1  0  0  0  0
 32 79  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9578278

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
786

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAHgAECAAADwihgAICCAAQAgCoAyDyCAIAAAAgAAAACABwABgBAAIAAQAAAAAAgAAJAAMAgMAPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(Z)-[(10R,13R,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(Z)-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetic acid

> <PUBCHEM_IUPAC_NAME>
2-[(Z)-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(Z)-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(Z)-[(10R,13R,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H47NO3/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(30-33-18-27(31)32)13-15-28(21,4)26(23)14-16-29(24,25)5/h17,19-20,23-26H,6-16,18H2,1-5H3,(H,31,32)/b30-22-/t20-,23?,24-,25?,26?,28+,29-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JXSUYFPWFKJTNF-TXSSENGPSA-N

> <PUBCHEM_XLOGP3_AA>
8.7

> <PUBCHEM_EXACT_MASS>
457.356

> <PUBCHEM_MOLECULAR_FORMULA>
C29H47NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
457.699

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4=CC(=NOCC(=O)O)CCC34C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CCC2[C@@]1(CCC3C2CCC4=C/C(=N\OCC(=O)O)/CC[C@]34C)C

> <PUBCHEM_CACTVS_TPSA>
58.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
457.356

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  21  5
16  24  6
5  17  5
6  34  3
7  35  3
8  36  3
9  37  6

$$$$
6857534
  -OEChem-03101714322D

 75 78  0     1  0  0  0  0  0999 V2000
    6.5251   -0.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5251   -1.6074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6591   -2.1074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7931   -1.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8831   -2.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4714   -0.3027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6591   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7931   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8751   -3.1559    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.4714   -1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3900   -3.0523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864   -3.7452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7811    0.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3743    0.7667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5756    1.8062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7001    1.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6527    0.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0506    2.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4574    1.8919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0703    1.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6635    1.9234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5530    3.5506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4667    2.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9455    3.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2310    3.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  1  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  2 28  1  6  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 29  1  1  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 30  1  6  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 18  1  1  0  0  0
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  6 31  1  6  0  0  0
  7  8  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 13  1  0  0  0  0
  9 17  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
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 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
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 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 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 22  1  6  0  0  0
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 17 20  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
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 20 58  1  0  0  0  0
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 23 24  1  0  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
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 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
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 26 70  1  0  0  0  0
 26 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
M  END
> <PUBCHEM_COMPOUND_CID>
6857534

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
506

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4AAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDAAAAAGAAAAAAADwCAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAEAgMAPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(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]phenanthrene

> <PUBCHEM_IUPAC_CAS_NAME>
(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]phenanthrene

> <PUBCHEM_IUPAC_NAME>
(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]phenanthrene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(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]phenanthrene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(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]phenanthrene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H48/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/h19-25H,6-18H2,1-5H3/t20-,21?,22+,23-,24+,25+,26+,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XIIAYQZJNBULGD-LDHZKLTISA-N

> <PUBCHEM_XLOGP3_AA>
11.1

> <PUBCHEM_EXACT_MASS>
372.376

> <PUBCHEM_MOLECULAR_FORMULA>
C27H48

> <PUBCHEM_MOLECULAR_WEIGHT>
372.681

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCCC4)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(CCCC4)C)C

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
372.376

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
1  15  5
16  22  6
2  28  6
3  29  5
4  30  6
5  18  5
6  31  6
9  36  3

$$$$
6538325
  -OEChem-03101714322D

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   19.0226   -0.7978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2358   -4.0263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9671   -0.8487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3519   -0.2239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7271   -0.8391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9986   -3.9112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7969   -3.9081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2601   -1.2225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8530   -1.9091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2374    0.5048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8306    1.0371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4551   -3.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0319    2.0766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1564    2.1240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1090    1.2484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5069    2.6946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9137    2.1623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.5265    1.6615    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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 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
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 25 26  1  0  0  0  0
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 26 27  1  0  0  0  0
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 26 85  1  0  0  0  0
 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 88  1  0  0  0  0
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 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
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 41111  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
 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
 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>
6538325

> <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] (9E,12E)-octadeca-9,12-dienoate

> <PUBCHEM_IUPAC_CAS_NAME>
(9E,12E)-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] (9E,12E)-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] (9E,12E)-octadeca-9,12-dienoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(9E,12E)-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-VTXJRSQISA-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

$$$$
6537189
  -OEChem-03101714322D

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   25.5275    2.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5060    2.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8166    3.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7242   -2.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6602   -3.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.5139    0.6379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7169    0.6379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6766   -2.2087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4650   -1.9510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0373    0.2456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6388   -0.4447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9721   -1.2518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9721   -0.4223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3495   -3.4590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   23.6316    0.7904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6014    0.6630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9814    1.2830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3614    0.6630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8207   -0.8132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0226   -0.7978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2358   -4.0263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9671   -0.8487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3519   -0.2239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7271   -0.8391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9986   -3.9112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7969   -3.9081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2601   -1.2225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8530   -1.9091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2374    0.5048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8306    1.0371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4551   -3.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0319    2.0766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1564    2.1240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1090    1.2484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5069    2.6946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9137    2.1623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.5265    1.6615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.1198    2.1938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.2307    2.7702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4559   -3.8561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   28.4018    3.5658    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 18  1  0  0  0  0
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 14 24  1  6  0  0  0
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 15 65  1  0  0  0  0
 16 18  2  0  0  0  0
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 17 21  1  0  0  0  0
 17 66  1  0  0  0  0
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 22 25  1  0  0  0  0
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 22 77  1  0  0  0  0
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 24 81  1  0  0  0  0
 25 26  1  0  0  0  0
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 26 27  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
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 29 88  1  0  0  0  0
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 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
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 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  2  0  0  0  0
 38107  1  0  0  0  0
 39 40  1  0  0  0  0
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 40109  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
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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
 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>
6537189

> <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-9-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-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] (E)-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] (E)-octadec-9-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-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-WYIFMRBMSA-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

$$$$
6508673
  -OEChem-03101714322D

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  1  0  0  0  0  0  0  0  0  0
   24.7135   -1.3404    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.8474   -1.8404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.9814   -1.3404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.6597   -0.0356    0.0000 C   0  0  2  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  2  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  1  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  2  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
    7.1961   -3.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   24.8034   -2.1856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5868   -2.2597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7175   -0.9154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.4994    0.0962    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
   23.4489    0.6346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   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
   22.7694    0.2422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3708   -0.4480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.7042   -1.2551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.7042   -0.4257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0815   -3.4623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4726   -2.7664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1630    1.5042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3335    0.6596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7135    1.2796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   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
   20.7547   -0.8011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   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
   24.8884    2.1206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8410    1.2451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.2389    2.6913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.6457    2.1590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.2586    1.6582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.8518    2.1905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.9627    2.7669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.3423    4.3867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.4668    4.4341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.6550    2.8279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   30.1339    3.5624    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
 24  1  1  1  0  0  0
  1 29  1  0  0  0  0
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  2 32  1  0  0  0  0
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  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
  5 50  1  6  0  0  0
  6  7  1  0  0  0  0
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 10 18  1  0  0  0  0
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 11 13  1  0  0  0  0
 11 56  1  0  0  0  0
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 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  6  0  0  0
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 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
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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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 22 77  1  0  0  0  0
 23 26  1  0  0  0  0
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 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
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 28 30  1  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
 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
 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>
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

$$$$
6453841
  -OEChem-03101714322D

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    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
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   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
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 21  2  1  6  0  0  0
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 25  3  1  1  0  0  0
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 14 44  1  0  0  0  0
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 15 24  1  0  0  0  0
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 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
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 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 48  1  0  0  0  0
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 23 25  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
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 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 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

$$$$
6451587
  -OEChem-03101714322D

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    9.3253    2.3919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9382    1.8911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5315    2.4234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4209    4.0506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3347    3.0608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8135    3.7954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0790    4.2742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0219    4.6197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1464    4.6671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0990    3.7915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 24  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 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 18  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 17  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 21  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 17  1  0  0  0  0
 16 23  2  0  0  0  0
 17 48  1  0  0  0  0
 17 49  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
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 25  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 24  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
 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 66  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
 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>
6451587

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
678

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAEAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgBAAAABjwSAgAACAAAAAACIAoBQAAAAAAAgAAAACAEAAGggABIAAAAAAAAAgAAIAQMIiMCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H43BrO/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(28)24(29)14-16-27(23,5)22(19)13-15-26(20,21)4/h17-22H,6-16H2,1-5H3/t18-,19+,20-,21+,22+,26-,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DMRIADVFXVXWLL-OLZFZNDLSA-N

> <PUBCHEM_XLOGP3_AA>
9.4

> <PUBCHEM_EXACT_MASS>
462.25

> <PUBCHEM_MOLECULAR_FORMULA>
C27H43BrO

> <PUBCHEM_MOLECULAR_WEIGHT>
463.544

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4=C(C(=O)CCC34C)Br)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(C(=O)CC[C@]34C)Br)C

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
462.25

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
10  19  5
14  21  6
3  15  5
4  30  6
5  31  5
6  32  6
7  33  6

$$$$
6436898
  -OEChem-03101714322D

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    6.3397   -1.4377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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   15.3464    4.8858    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
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  9 19  1  1  0  0  0
 10 12  1  0  0  0  0
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 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

$$$$
6432744
  -OEChem-03101714322D

 80 83  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
   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  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
    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
   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
   12.2851    2.1861    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
   11.5949    0.9388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3525    0.6912    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
 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
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 31  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 32  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 33  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 34  1  0  0  0  0
  7 10  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  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 37  1  0  0  0  0
  9 38  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 17  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 20  1  0  0  0  0
 13 23  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 17  2  0  0  0  0
 15 19  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 22  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 22  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 25  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 27  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 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 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
M  END
> <PUBCHEM_COMPOUND_CID>
6432744

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
634

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S)-17-(4-ethyl-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-ethyl-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-ethyl-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-ethyl-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-ethyl-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/C29H50O/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/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20?,21?,23-,24?,25?,26?,27?,28?,29?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KZJWDPNRJALLNS-GDQWMHGZSA-N

> <PUBCHEM_XLOGP3_AA>
9.3

> <PUBCHEM_EXACT_MASS>
414.386

> <PUBCHEM_MOLECULAR_FORMULA>
C29H50O

> <PUBCHEM_MOLECULAR_WEIGHT>
414.718

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

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

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
414.386

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
22  1  5
13  45  3
2  14  3
25  67  3
3  31  3
4  32  3
5  33  3
6  34  3
8  18  3

$$$$
6432730
  -OEChem-03101714322D

 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  1  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
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    4.3433   -3.7056    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  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
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   11.4534    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9195   -0.6927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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   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
  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  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  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 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>
6432730

> <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)-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>
(3S,5S)-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>
(3S,5S)-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>
(3S,5S)-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>
(3S,5S)-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/t19?,20-,21-,23?,24?,25?,26?,27?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IZVFFXVYBHFIHY-PBELBDCQSA-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=CC[C@@H]4C3(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>
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>
21  1  5
11  38  6
14  43  3
2  15  3
3  29  3
4  30  3
5  19  3
6  31  3

$$$$
6432590
  -OEChem-03101714322D

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   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
 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  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 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 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

$$$$
6432564
  -OEChem-03101714322D

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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
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    6.1968   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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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   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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    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
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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
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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  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
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  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

$$$$
6432545
  -OEChem-03101714322D

 99102  0     1  0  0  0  0  0999 V2000
    2.8641   -3.2192    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   13.9350    3.1048    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    3.7282   -3.7225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9565    2.8986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1213   -0.6702    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.1213   -1.6702    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2552   -2.1702    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3892   -1.6702    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.0675   -0.3655    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2552   -0.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4792   -2.1770    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.0675   -1.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3892   -0.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6511   -1.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2713   -3.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3781    0.5851    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.1213    0.3298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4712   -3.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5524   -1.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3733   -3.7394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4869   -1.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5358   -3.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6045   -2.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3567    0.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -3.2259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7103    1.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6673    1.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6458    1.9480    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.3137    1.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3608   -4.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3674   -2.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2922    1.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0030    0.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9135    3.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7288    4.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1412    2.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2112   -2.5154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9946   -2.5895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1253   -1.2452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9072   -0.2336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6538    0.3048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8567    0.3048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8164   -2.5418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6049   -2.2841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1772   -0.0876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7786   -0.7778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1120   -1.5849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1120   -0.7555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4893   -3.7921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8804   -3.0962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6422    1.3930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7413    0.3298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1213    0.9498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5013    0.3298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9606   -1.1463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1625   -1.1309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3756   -4.3594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1069   -1.1818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4917   -0.5571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8669   -1.1723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1385   -4.2443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9367   -4.2412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3999   -1.5556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9928   -2.2423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3772    0.1716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9705    0.7039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5949   -3.8459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1718    1.7434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2962    1.7908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2488    0.9153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6468    2.3615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0535    1.8292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0782    2.5807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5063    1.7930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -2.1801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.4038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -3.2516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8250   -3.7712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0487   -4.6190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8965   -4.3953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9032   -2.6672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6795   -1.8194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8317   -2.0430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4200    0.8033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8988    1.5378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1643    2.0166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4137    0.4458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8104   -0.3361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5923    0.0606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0414    2.7043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5202    3.4388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7856    3.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3354    4.2111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6009    4.6899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1221    3.9554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5345    1.9984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2691    1.5196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7479    2.2541    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 28  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 38  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 39  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 40  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 41  1  0  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  0  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  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
 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
 29 33  1  0  0  0  0
 29 34  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
 33 85  1  0  0  0  0
 33 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 91  1  0  0  0  0
 35 92  1  0  0  0  0
 35 93  1  0  0  0  0
 36 94  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
M  END
> <PUBCHEM_COMPOUND_CID>
6432545

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
823

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAwAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGhAAAEAADxSggAJCAAAAAAGAAiBCAAAAAAAgAAAACAAAAAgAAAIAAQAAAAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[4-[(3S)-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-isopropyl-pentoxy]-trimethyl-silane

> <PUBCHEM_IUPAC_CAS_NAME>
[(3S)-10,13-dimethyl-17-(6-methyl-5-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)-10,13-dimethyl-17-(6-methyl-5-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)-10,13-dimethyl-17-(6-methyl-5-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>
[4-[(3S)-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-isopropyl-pentoxy]-trimethyl-silane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C33H62O2Si2/c1-23(2)31(35-37(9,10)11)17-12-24(3)28-15-16-29-27-14-13-25-22-26(34-36(6,7)8)18-20-32(25,4)30(27)19-21-33(28,29)5/h13,23-24,26-31H,12,14-22H2,1-11H3/t24?,26-,27?,28?,29?,30?,31?,32?,33?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IDFZCXSXIWKWOC-SRKPFDSRSA-N

> <PUBCHEM_EXACT_MASS>
546.429

> <PUBCHEM_MOLECULAR_FORMULA>
C33H62O2Si2

> <PUBCHEM_MOLECULAR_WEIGHT>
547.027

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CC[C@@H](C4)O[Si](C)(C)C)C)C)O[Si](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>
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>
11  21  3
16  52  3
28  74  3
25  3  5
5  17  3
6  38  3
7  39  3
8  40  3
9  41  3

$$$$
6432200
  -OEChem-03101714322D

 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  3  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
   10.0675   -0.1452    0.0000 C   0  0  3  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  3  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  3  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
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   11.0535    2.0494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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    2.8317   -1.8228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5417    3.4528    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
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 23  2  1  1  0  0  0
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  3  7  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
 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
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 17 52  1  0  0  0  0
 18 53  1  0  0  0  0
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 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
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 28 73  1  0  0  0  0
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 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

$$$$
6430144
  -OEChem-03101714322D

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  1  3  1  0  0  0  0
  1 29  1  0  0  0  0
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  2  4  1  0  0  0  0
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 15  3  1  6  0  0  0
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 37 97  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6430144

> <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>
AAADcfB8MAwAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGhAAAEAADxSggAJCAAAAAAGAAiBCAAAAAAAgIAAACAAAAAgIBAIAAQAAEAAEwAAIgAOAwPAPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(7R)-17-(1,5-dimethylhexyl)-10,13-dimethyl-3-trimethylsilyloxy-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy-trimethyl-silane

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(7R)-17-(1,5-dimethylhexyl)-10,13-dimethyl-3-trimethylsilyloxy-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy-trimethyl-silane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C33H60O2Si2/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/h17,21,23-24,27-31H,12-16,18-20,22H2,1-11H3/t24?,27?,28?,29?,30-,31?,32?,33?/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FEHLHHZINBWGES-ZRACCZKNSA-N

> <PUBCHEM_EXACT_MASS>
544.413

> <PUBCHEM_MOLECULAR_FORMULA>
C33H60O2Si2

> <PUBCHEM_MOLECULAR_WEIGHT>
545.011

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2C(CC4=CC(=CCC34C)O[Si](C)(C)C)O[Si](C)(C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2[C@@H](CC4=CC(=CCC34C)O[Si](C)(C)C)O[Si](C)(C)C)C

> <PUBCHEM_CACTVS_TPSA>
18.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
544.413

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <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>
12  21  3
16  51  3
15  3  6
5  17  3
6  38  3
7  39  3
8  40  3
9  41  3

$$$$
6430141
  -OEChem-03101714322D

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   13.9350    3.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2886    3.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
6430141

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1000

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAwAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGhAAAEAADxSggAJCAAAAAAGAAiBCAAAAAAAgIAAACAAAAAgIBAIAAQAAEAAEwAAIgAOAwPAPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[6-[(7R)-10,13-dimethyl-3,7-bis(trimethylsilyloxy)-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-heptoxy]-trimethyl-silane

> <PUBCHEM_IUPAC_CAS_NAME>
[6-[(7R)-10,13-dimethyl-3,7-bis(trimethylsilyloxy)-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptoxy]-trimethylsilane

> <PUBCHEM_IUPAC_NAME>
[6-[(7R)-10,13-dimethyl-3,7-bis(trimethylsilyloxy)-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptoxy]-trimethylsilane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[6-[(7R)-10,13-dimethyl-3,7-bis(trimethylsilyloxy)-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-heptoxy]-trimethyl-silane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[6-[(7R)-10,13-dimethyl-3,7-bis(trimethylsilyloxy)-6,7,8,9,11,12,14,15,16,17-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/h19,23,26-27,30-34H,14-18,20-22,24-25H2,1-13H3/t26?,27?,30?,31?,32?,33-,34?,35?,36?/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LVBALRWAXSVALG-QIPGGFBRSA-N

> <PUBCHEM_EXACT_MASS>
632.448

> <PUBCHEM_MOLECULAR_FORMULA>
C36H68O3Si3

> <PUBCHEM_MOLECULAR_WEIGHT>
633.192

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCCC(C)C1CCC2C1(CCC3C2C(CC4=CC(=CCC34C)O[Si](C)(C)C)O[Si](C)(C)C)C)CO[Si](C)(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CCCC(C)C1CCC2C1(CCC3C2[C@@H](CC4=CC(=CCC34C)O[Si](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>
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  45  3
11  46  3
14  23  3
18  56  3
34  87  3
17  4  6
7  19  3
8  43  3
9  44  3

$$$$
6430139
  -OEChem-03101714322D

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 17  4  1  6  0  0  0
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 42110  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6430139

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1030

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAwAAAAAAAAAAAAAAAAAAYAAAAAwQIAAAAAAAGCAAAAAGhAAAEAAD1SggAJCAAAAAAGAAiBCAAAAAAAgIAAACAAAAAgIBAIAAQAAEAAEgAAIgAOAwPAPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C36H68O3Si3/c1-26(16-15-21-34(2,3)39-42(12,13)14)29-17-18-30-33-31(20-23-36(29,30)5)35(4)22-19-28(37-40(6,7)8)24-27(35)25-32(33)38-41(9,10)11/h24-26,29-33H,15-23H2,1-14H3/t26?,29?,30?,31?,32-,33?,35?,36?/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DDTVWJWLYFOTPG-VXODGXDPSA-N

> <PUBCHEM_EXACT_MASS>
632.448

> <PUBCHEM_MOLECULAR_FORMULA>
C36H68O3Si3

> <PUBCHEM_MOLECULAR_WEIGHT>
633.192

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CCCC(C)(C)O[Si](C)(C)C)C1CCC2C1(CCC3C2[C@@H](C=C4C3(CCC(=C4)O[Si](C)(C)C)C)O[Si](C)(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
11  46  3
15  23  3
18  56  3
17  4  6
7  19  3
8  43  3
9  44  3

$$$$
6428659
  -OEChem-03101714322D

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 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  0  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>
6428659

> <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)-10,13-dimethyl-17-(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)-17-(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)-17-(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)-17-(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)-10,13-dimethyl-17-(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-FEGPEKPQSA-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>
CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2CC=C4C3(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>
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>
22  1  5
13  44  3
2  14  3
25  66  3
3  30  3
4  31  3
5  32  3
6  33  3
8  18  3

$$$$
6428182
  -OEChem-03101714322D

 99102  0     1  0  0  0  0  0999 V2000
    2.8641   -3.7976    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   15.2242    3.6831    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    3.7282   -4.3009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2457    3.4769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1213   -1.2486    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.1213   -2.2486    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2552   -2.7486    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3892   -2.2486    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.0675   -0.9438    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2552   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4792   -2.7554    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.0675   -2.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3892   -1.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6511   -1.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2713   -3.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3781    0.0067    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.1213   -0.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4712   -3.7970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5524   -2.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3733   -4.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4869   -1.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5358   -4.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6045   -2.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3567    0.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -3.8042    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7103    0.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6673    1.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6458    1.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9565    2.3202    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0000   -3.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3608   -4.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3674   -2.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9350    2.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2886    3.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2027    3.8894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0179    4.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4304    2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2112   -3.0938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9946   -3.1679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1253   -1.8236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9072   -0.8119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6538   -0.2736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8567   -0.2736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8164   -3.1202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6049   -2.8625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1772   -0.6659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7786   -1.3562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1120   -2.1633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1120   -1.3338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4893   -4.3705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8804   -3.6746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6422    0.8146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7413   -0.2486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1213    0.3714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5013   -0.2486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9606   -1.7247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1625   -1.7093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3756   -4.9378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1069   -1.7602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4917   -1.1354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8669   -1.7506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1385   -4.8227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9367   -4.8196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3999   -2.1340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9928   -2.8206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3772   -0.4067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9705    0.1256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5949   -4.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1718    1.1651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2962    1.2125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2488    0.3369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6468    1.7831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0535    1.2508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6664    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2596    1.2823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2205    3.1281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -2.7585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.9822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -3.8300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8250   -4.3496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0487   -5.1974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9032   -3.2455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8965   -4.9737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6795   -2.3977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8317   -2.6214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9556    1.9067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5488    2.4390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7501    3.4785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8746    3.5260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8272    2.6504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3305    3.2827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8093    4.0172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0748    4.4960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6246    4.7895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8901    5.2683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4113    4.5338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8237    2.5768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5582    2.0980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0371    2.8325    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 33  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 38  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 39  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 40  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 41  1  0  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  0  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  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
 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
 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 83  1  0  0  0  0
 32 82  1  0  0  0  0
 32 84  1  0  0  0  0
 32 85  1  0  0  0  0
 33 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 91  1  0  0  0  0
 35 92  1  0  0  0  0
 35 93  1  0  0  0  0
 36 94  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
M  END
> <PUBCHEM_COMPOUND_CID>
6428182

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
810

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAwAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGhAAAEAADxSggAJCAAAAAAGAAiBCAAAAAAAgAAAACAAAAAgAAAIAAQAAAAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C33H62O2Si2/c1-24(23-34-36(5,6)7)12-11-13-25(2)29-16-17-30-28-15-14-26-22-27(35-37(8,9)10)18-20-32(26,3)31(28)19-21-33(29,30)4/h14,24-25,27-31H,11-13,15-23H2,1-10H3/t24?,25?,27-,28?,29?,30?,31?,32?,33?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XPOWNWJGSYYWLA-VRFIWELJSA-N

> <PUBCHEM_EXACT_MASS>
546.429

> <PUBCHEM_MOLECULAR_FORMULA>
C33H62O2Si2

> <PUBCHEM_MOLECULAR_WEIGHT>
547.027

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CC[C@@H](C4)O[Si](C)(C)C)C)C)CO[Si](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>
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>
11  21  3
16  52  3
29  76  3
25  3  5
5  17  3
6  38  3
7  39  3
8  40  3
9  41  3

$$$$
6428175
  -OEChem-03101714322D

 97100  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
    9.1213    0.3591    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
   10.0675    0.6639    0.0000 C   0  0  3  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
    8.2552    0.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2552   -1.1408    0.0000 C   0  0  0  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
   10.6511   -0.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4792   -1.1477    0.0000 C   0  0  3  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
   10.3781    1.6144    0.0000 C   0  0  3  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
    6.4712   -2.1893    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
    8.2713   -2.1824    0.0000 C   0  0  0  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
   11.3567    1.8206    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
    5.5358   -2.7390    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  2  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
   12.6458    2.9774    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
    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
    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
   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
    9.2112   -1.4861    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
    8.1253   -0.2159    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
    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
   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
    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
   10.6422    2.4223    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
    5.9606   -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
    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
   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
    7.3756   -3.3301    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
    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
   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
   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
   13.3705    3.4664    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
    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
   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 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 33  1  0  0  0  0
  2 34  1  0  0  0  0
  2 35  1  0  0  0  0
  3 19  1  0  0  0  0
 25  4  1  1  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 38  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 39  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 40  1  0  0  0  0
  9 14  1  0  0  0  0
  9 41  1  0  0  0  0
  9 42  1  0  0  0  0
 10 19  2  0  0  0  0
 11 12  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 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 20  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 21  1  0  0  0  0
 15 26  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
 16 52  1  0  0  0  0
 17 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 22  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 27  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 25  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 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 36  1  0  0  0  0
 29 37  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 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 83  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
 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
 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>
6428175

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
891

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAwAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGhAAAEAADxSggAJCAAAAAAGAAiBCAAAAAAAgIAAACAAAAAgIBAIAAQAAEAAEwAAIgAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C33H60O2Si2/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/h22-24,26-29H,12-21H2,1-11H3/t24?,26-,27?,28?,29?,32?,33?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GRQGMVRZMUHBDW-GOUZOLKASA-N

> <PUBCHEM_EXACT_MASS>
544.413

> <PUBCHEM_MOLECULAR_FORMULA>
C33H60O2Si2

> <PUBCHEM_MOLECULAR_WEIGHT>
545.011

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2=C(C=C4C3(CC[C@@H](C4)O[Si](C)(C)C)C)O[Si](C)(C)C)C

> <PUBCHEM_CACTVS_TPSA>
18.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
544.413

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
13  20  3
15  49  3
25  4  5
5  16  3
6  38  3
7  39  3
8  40  3

$$$$
6428015
  -OEChem-03101714322D

 97100  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
    9.1213    0.3591    0.0000 C   0  0  1  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
   10.0675    0.6639    0.0000 C   0  0  2  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
    8.2552    0.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2552   -1.1408    0.0000 C   0  0  0  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
   10.6511   -0.1409    0.0000 C   0  0  0  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
    7.3892    0.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3781    1.6144    0.0000 C   0  0  1  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
    6.4712   -2.1893    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
    8.2713   -2.1824    0.0000 C   0  0  0  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
   11.3567    1.8206    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
    5.5358   -2.7390    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  2  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
   12.6458    2.9774    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
    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
    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
   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
    9.2112   -1.4861    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
    8.1253   -0.2159    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
    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
   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
    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
   10.5708    2.2037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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    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
   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
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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
  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 33  1  0  0  0  0
  2 34  1  0  0  0  0
  2 35  1  0  0  0  0
  3 19  1  0  0  0  0
 25  4  1  1  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  1  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 38  1  0  0  0  0
  7 12  1  0  0  0  0
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  7 39  1  6  0  0  0
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  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 40  1  0  0  0  0
  9 14  1  0  0  0  0
  9 41  1  0  0  0  0
  9 42  1  0  0  0  0
 10 19  2  0  0  0  0
 11 12  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 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 20  1  1  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 21  1  0  0  0  0
 15 26  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 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 22  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 27  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 25  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 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
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 29 36  1  0  0  0  0
 29 37  1  0  0  0  0
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 30 75  1  0  0  0  0
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 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 83  1  0  0  0  0
 33 84  1  0  0  0  0
 33 85  1  0  0  0  0
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 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
 36 92  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>
6428015

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
891

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAwAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGhAAAEAADxSggAJCAAAAAAGAAiBCAAAAAAAgIAAACAAAAAgIBAIAAQAAEAAEwAAIgAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C33H60O2Si2/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/h22-24,26-29H,12-21H2,1-11H3/t24-,26+,27-,28?,29?,32+,33-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GRQGMVRZMUHBDW-MCDRXZNFSA-N

> <PUBCHEM_EXACT_MASS>
544.413

> <PUBCHEM_MOLECULAR_FORMULA>
C33H60O2Si2

> <PUBCHEM_MOLECULAR_WEIGHT>
545.011

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CCC2[C@@]1(CCC3C2=C(C=C4[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>
544.413

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
13  20  5
15  26  6
25  4  5
5  16  5
6  38  3
7  39  6
8  40  3

$$$$
6428014
  -OEChem-03101714322D

112115  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
   15.2242    4.4922    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    9.1430   -3.4709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7282   -3.4918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2457    4.2860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1213   -0.4394    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1213   -1.4394    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2552   -1.9394    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3892   -1.4394    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.0675   -0.1347    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2552    0.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4792   -1.9463    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0675   -1.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3892   -0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6511   -0.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2713   -2.9809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3781    0.8158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1213    0.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4712   -2.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5524   -1.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3733   -3.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4869   -0.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5358   -3.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6045   -1.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3567    1.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -2.9951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7103    1.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6673    1.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6458    2.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1662   -5.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1545   -4.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1547   -4.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9565    3.1293    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0000   -2.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3608   -3.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3674   -2.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9350    3.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2886    3.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2027    4.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0179    5.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4304    3.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2112   -2.2847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8567    0.5355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8164   -2.3111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6049   -2.0534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1772    0.1432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7786   -0.5471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1120   -1.3542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1120   -0.5247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2773   -3.6009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5708    1.4051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7413    0.5606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1213    1.1806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5013    0.5606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9606   -0.9155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1625   -0.9002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3756   -4.1287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1069   -0.9511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4917   -0.3263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5582    2.9071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0371    3.6416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
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  1 33  1  0  0  0  0
  2  5  1  0  0  0  0
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  3  6  1  0  0  0  0
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  3 41  1  0  0  0  0
  3 42  1  0  0  0  0
 17  4  1  1  0  0  0
 27  5  1  1  0  0  0
  6 38  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
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 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 45  1  0  0  0  0
 11 16  1  0  0  0  0
 11 18  1  0  0  0  0
 11 46  1  6  0  0  0
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 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 23  1  1  0  0  0
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 16 54  1  0  0  0  0
 17 22  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
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 23 65  1  0  0  0  0
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 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
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 29 30  1  0  0  0  0
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 30 34  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 83  1  0  0  0  0
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 32 85  1  0  0  0  0
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 37 98  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
 40104  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
 42110  1  0  0  0  0
 42111  1  0  0  0  0
 42112  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6428014

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
946

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAwAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGhAAAEAADxSggAJCAAAAAAGAAiBCAAAAAAAgAAAACAAAAAgABAIAAQAAEAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C36H70O3Si3/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/h24,26-27,29-34H,14-23,25H2,1-13H3/t26?,27-,29+,30-,31?,32?,33+,34?,35+,36-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OIKRTDOOOQVHEN-WXTWGRRWSA-N

> <PUBCHEM_EXACT_MASS>
634.463

> <PUBCHEM_MOLECULAR_FORMULA>
C36H70O3Si3

> <PUBCHEM_MOLECULAR_WEIGHT>
635.208

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCCC(C)C1CCC2C1(CCC3C2C(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>
C[C@H](CCCC(C)CO[Si](C)(C)C)[C@H]1CCC2[C@@]1(CCC3C2[C@H](C=C4[C@@]3(CC[C@@H](C4)O[Si](C)(C)C)C)O[Si](C)(C)C)C

> <PUBCHEM_CACTVS_TPSA>
27.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
634.463

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
42

> <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>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  45  3
11  46  6
13  23  5
18  28  6
34  89  3
17  4  5
27  5  5
7  19  5
8  43  3
9  44  3

$$$$
6428013
  -OEChem-03101714322D

112115  0     1  0  0  0  0  0999 V2000
    9.1546   -4.4708    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -2.9884    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   15.2242    4.4922    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    9.1430   -3.4709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7282   -3.4918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2457    4.2860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1213   -0.4394    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1213   -1.4394    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2552   -1.9394    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3892   -1.4394    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.0675   -0.1347    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2552    0.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4792   -1.9463    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0675   -1.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3892   -0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6511   -0.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2713   -2.9809    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3781    0.8158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1213    0.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4712   -2.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5524   -1.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3733   -3.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4869   -0.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5358   -3.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6045   -1.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3567    1.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -2.9951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7103    1.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6673    1.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6458    2.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1662   -5.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1547   -4.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9565    3.1293    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0000   -2.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3608   -3.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.2027    4.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8164   -2.3111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1772    0.1432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7786   -0.5471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1120   -1.3542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1120   -0.5247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5013    0.5606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9606   -0.9155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1625   -0.9002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5582    2.9071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0371    3.6416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 17  4  1  6  0  0  0
 27  5  1  1  0  0  0
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  8  9  1  0  0  0  0
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 17 22  1  0  0  0  0
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 39102  1  0  0  0  0
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 40104  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
 42110  1  0  0  0  0
 42111  1  0  0  0  0
 42112  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6428013

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
946

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAwAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGhAAAEAADxSggAJCAAAAAAGAAiBCAAAAAAAgAAAACAAAAAgABAIAAQAAEAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C36H70O3Si3/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/h24,26-27,29-34H,14-23,25H2,1-13H3/t26?,27-,29+,30-,31?,32?,33-,34?,35+,36-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OIKRTDOOOQVHEN-POWJSGRFSA-N

> <PUBCHEM_EXACT_MASS>
634.463

> <PUBCHEM_MOLECULAR_FORMULA>
C36H70O3Si3

> <PUBCHEM_MOLECULAR_WEIGHT>
635.208

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCCC(C)C1CCC2C1(CCC3C2C(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>
C[C@H](CCCC(C)CO[Si](C)(C)C)[C@H]1CCC2[C@@]1(CCC3C2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O[Si](C)(C)C)C)O[Si](C)(C)C)C

> <PUBCHEM_CACTVS_TPSA>
27.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
634.463

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
42

> <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>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  45  3
11  46  6
13  23  5
18  28  6
34  89  3
17  4  6
27  5  5
7  19  5
8  43  3
9  44  3

$$$$
6428012
  -OEChem-03101714322D

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   15.2242    3.6831    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    3.7282   -4.3009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2457    3.4769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1213   -1.2486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1213   -2.2486    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2552   -2.7486    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3892   -2.2486    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.0675   -0.9438    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2552   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4792   -2.7554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0675   -2.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3892   -1.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6511   -1.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2713   -3.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3781    0.0067    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.4712   -3.7970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5524   -2.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3733   -4.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4869   -1.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5358   -4.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6045   -2.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3567    0.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -3.8042    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7103    0.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6673    1.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6458    1.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9565    2.3202    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0000   -3.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3608   -4.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3674   -2.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9350    2.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2886    3.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2027    3.8894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0179    4.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4304    2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2112   -3.0938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9946   -3.1679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1253   -1.8236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9072   -0.8119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6538   -0.2736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8567   -0.2736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8164   -3.1202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1120   -2.1633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   16.8093    4.0172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   15.6246    4.7895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8901    5.2683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4113    4.5338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8237    2.5768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5582    2.0980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0371    2.8325    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 33  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
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  7  8  1  0  0  0  0
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 10 43  1  0  0  0  0
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 11 19  1  0  0  0  0
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 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
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 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
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 25 68  1  0  0  0  0
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 26 70  1  0  0  0  0
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 27 28  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 94  1  0  0  0  0
 36 95  1  0  0  0  0
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 37 98  1  0  0  0  0
 37 99  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6428012

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
810

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAwAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGhAAAEAADxSggAJCAAAAAAGAAiBCAAAAAAAgAAAACAAAAAgAAAIAAQAAAAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(6R)-6-[(3S,10R,13R,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]-2-methyl-heptoxy]-trimethyl-silane

> <PUBCHEM_IUPAC_CAS_NAME>
[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-7-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,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-7-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,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-7-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>
[(6R)-6-[(3S,10R,13R,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]-2-methyl-heptoxy]-trimethyl-silane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C33H62O2Si2/c1-24(23-34-36(5,6)7)12-11-13-25(2)29-16-17-30-28-15-14-26-22-27(35-37(8,9)10)18-20-32(26,3)31(28)19-21-33(29,30)4/h14,24-25,27-31H,11-13,15-23H2,1-10H3/t24?,25-,27+,28?,29-,30?,31?,32+,33-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XPOWNWJGSYYWLA-YANUZGJUSA-N

> <PUBCHEM_EXACT_MASS>
546.429

> <PUBCHEM_MOLECULAR_FORMULA>
C33H62O2Si2

> <PUBCHEM_MOLECULAR_WEIGHT>
547.027

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)CO[Si](C)(C)C)[C@H]1CCC2[C@@]1(CCC3C2CC=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>
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>
11  21  5
16  26  6
29  76  3
25  3  5
5  17  5
6  38  3
7  39  3
8  40  3
9  41  6

$$$$
6428011
  -OEChem-03101714322D

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
   15.2242    4.4922    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    9.1430   -3.4709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7282   -3.4918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2457    4.2860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1213   -0.4394    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1213   -1.4394    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.0675   -0.1347    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3892   -1.4394    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2552    0.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0675   -1.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4712   -2.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5524   -1.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2713   -2.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4869   -0.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3567    1.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3733   -3.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5358   -3.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6045   -1.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -2.9951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7103    1.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6673    1.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6458    2.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9565    3.1293    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.1662   -5.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1545   -4.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1547   -4.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3608   -3.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3674   -2.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9350    3.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2886    3.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2027    4.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0179    5.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4304    3.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2112   -2.2847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9072   -0.0028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8164   -2.3111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6049   -2.0534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1120   -1.3542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1120   -0.5247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1772    0.1432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 27  5  1  1  0  0  0
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 42104  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6428011

> <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>
[(6R)-6-[(3S,10R,13R,17R)-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>
[(6R)-6-[(3S,10R,13R,17R)-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>
[(6R)-6-[(3S,10R,13R,17R)-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>
[(6R)-6-[(3S,10R,13R,17R)-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>
[(6R)-6-[(3S,10R,13R,17R)-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-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ISXGQPKTFZXOKD-JJUPLFIASA-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>
C[C@H](CCCC(C)CO[Si](C)(C)C)[C@H]1CCC2[C@@]1(CCC3C2=C(C=C4[C@@]3(CC[C@@H](C4)O[Si](C)(C)C)C)O[Si](C)(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>
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  45  3
15  22  5
17  28  6
31  78  3
27  5  5
7  18  5
8  43  3
9  44  6

$$$$
6428010
  -OEChem-03101714322D

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    8.5013    0.5606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1625   -0.9002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1069   -0.9511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4917   -0.3263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8669   -0.9415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3756   -4.1287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3772    0.4024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9705    0.9347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1385   -4.0136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9367   -4.0105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3999   -1.3249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9928   -2.0115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5949   -3.6151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1718    1.9742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2962    2.0216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2488    1.1461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6468    2.5922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 29  6  1  1  0  0  0
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 21 25  2  0  0  0  0
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 43111  1  0  0  0  0
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 44110  1  0  0  0  0
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 45114  1  0  0  0  0
 45115  1  0  0  0  0
 46116  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>
6428010

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1230

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OAwAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGhAAAEAADxSggAJCAAAAAAGAAiBCAAAAAAAgIAAACAAAAAgIBAIAAQAAEAAEwAAIgAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1Z,4R)-4-[(3S,10R,13R,17R)-10,13-dimethyl-3,7-bis(trimethylsilyloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(1-methyl-2-trimethylsilyloxy-ethylidene)pentoxy]-trimethyl-silane

> <PUBCHEM_IUPAC_CAS_NAME>
[(Z,6R)-6-[(3S,10R,13R,17R)-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-3-trimethylsilyloxyhept-2-enoxy]-trimethylsilane

> <PUBCHEM_IUPAC_NAME>
[(Z,6R)-6-[(3S,10R,13R,17R)-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-3-trimethylsilyloxyhept-2-enoxy]-trimethylsilane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(Z,6R)-6-[(3S,10R,13R,17R)-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-3-trimethylsilyloxy-hept-2-enoxy]-trimethyl-silane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(Z)-1-[(3R)-3-[(3S,10R,13R,17R)-10,13-dimethyl-3,7-bis(trimethylsilyloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-2-methyl-3-trimethylsilyloxy-prop-1-enoxy]-trimethyl-silane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C39H74O4Si4/c1-28(17-20-35(42-46(11,12)13)29(2)27-40-44(5,6)7)32-18-19-33-37-34(22-24-39(32,33)4)38(3)23-21-31(41-45(8,9)10)25-30(38)26-36(37)43-47(14,15)16/h26,28,31-34H,17-25,27H2,1-16H3/b35-29-/t28-,31+,32-,33?,34?,38+,39-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FVZLXJKNOFHPED-JMNAIIGSSA-N

> <PUBCHEM_EXACT_MASS>
718.466

> <PUBCHEM_MOLECULAR_FORMULA>
C39H74O4Si4

> <PUBCHEM_MOLECULAR_WEIGHT>
719.357

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCC(=C(C)CO[Si](C)(C)C)O[Si](C)(C)C)C1CCC2C1(CCC3C2=C(C=C4C3(CCC(C4)O[Si](C)(C)C)C)O[Si](C)(C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CC/C(=C(\C)/CO[Si](C)(C)C)/O[Si](C)(C)C)[C@H]1CCC2[C@@]1(CCC3C2=C(C=C4[C@@]3(CC[C@@H](C4)O[Si](C)(C)C)C)O[Si](C)(C)C)C

> <PUBCHEM_CACTVS_TPSA>
36.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
718.466

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
47

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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  48  3
11  49  6
12  50  3
17  24  5
19  30  6
29  6  5
9  20  5

$$$$
6428009
  -OEChem-03101714322D

110113  0     1  0  0  0  0  0999 V2000
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    2.8641   -3.7976    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   15.2242    3.6831    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   11.6511   -1.7486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7282   -4.3009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2457    3.4769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1213   -1.2486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3892   -2.2486    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.1213   -2.2486    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2552   -2.7486    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4792   -2.7554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0675   -0.9438    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2552   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3892   -1.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2713   -3.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4712   -3.7970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0675   -2.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5524   -2.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6511   -1.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1213   -0.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3781    0.0067    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3733   -4.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4869   -1.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5358   -4.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6045   -2.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -3.8042    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3567    0.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7103    0.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6673    1.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6458    1.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6511   -3.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0171   -2.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2851   -3.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9565    2.3202    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0000   -3.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3608   -4.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3674   -2.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9350    2.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2886    3.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2027    3.8894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0179    4.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4304    2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1253   -1.8236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2112   -3.0938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9946   -3.1679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9072   -0.8119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6538   -0.2736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8567   -0.2736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7786   -1.3562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1625   -1.7093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7413   -0.2486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1213    0.3714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5013   -0.2486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5582    2.0980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0371    2.8325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
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 26  5  1  1  0  0  0
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 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
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 42109  1  0  0  0  0
 42110  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6428009

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1000

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAwAAAAAAAAAAAAAAAAAAQAAAAAwYIAAAAAAAECAAAAAGhAAAEAADxSggAJCAAAAAAGAAiBCAAAAAAAgIAAACAAAAAgAAAIAAQAAAAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(6R)-6-[(3S,10R,13S,17R)-10,13-dimethyl-3,16-bis(trimethylsilyloxy)-2,3,4,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-heptoxy]-trimethyl-silane

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(6R)-6-[(3S,10R,13S,17R)-10,13-dimethyl-3,16-bis(trimethylsilyloxy)-2,3,4,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-heptoxy]-trimethyl-silane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(6R)-6-[(3S,10R,13S,17R)-10,13-dimethyl-3,16-bis(trimethylsilyloxy)-2,3,4,7,8,9,11,12,14,17-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)34-33(39-42(11,12)13)24-32-30-18-17-28-23-29(38-41(8,9)10)19-21-35(28,3)31(30)20-22-36(32,34)4/h17,24,26-27,29-32,34H,14-16,18-23,25H2,1-13H3/t26?,27-,29+,30?,31?,32?,34+,35+,36+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YYJXVSSTRSRZBT-YDPFPECCSA-N

> <PUBCHEM_EXACT_MASS>
632.448

> <PUBCHEM_MOLECULAR_FORMULA>
C36H68O3Si3

> <PUBCHEM_MOLECULAR_WEIGHT>
633.192

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCCC(C)C1C(=CC2C1(CCC3C2CC=C4C3(CCC(C4)O[Si](C)(C)C)C)C)O[Si](C)(C)C)CO[Si](C)(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)CO[Si](C)(C)C)[C@H]1C(=CC2[C@@]1(CCC3C2CC=C4[C@@]3(CC[C@@H](C4)O[Si](C)(C)C)C)C)O[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>
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  45  3
11  23  5
12  46  6
21  28  6
34  87  3
26  5  5
7  20  5
8  43  3
9  44  3

$$$$
6428005
  -OEChem-03101714322D

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   11.6673    2.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3674   -1.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1 29  1  0  0  0  0
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 15  3  1  1  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
6428005

> <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>
AAADcfB8MAwAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGhAAAEAADxSggAJCAAAAAAGAAiBCAAAAAAAgIAAACAAAAAgIBAIAAQAAEAAEwAAIgAOAwPAPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(7S,10R,13R,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-3-trimethylsilyloxy-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy-trimethyl-silane

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(7S,10R,13R,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-3-trimethylsilyloxy-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy-trimethyl-silane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C33H60O2Si2/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/h17,21,23-24,27-31H,12-16,18-20,22H2,1-11H3/t24-,27-,28?,29?,30+,31?,32+,33-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FEHLHHZINBWGES-AEGMUULTSA-N

> <PUBCHEM_EXACT_MASS>
544.413

> <PUBCHEM_MOLECULAR_FORMULA>
C33H60O2Si2

> <PUBCHEM_MOLECULAR_WEIGHT>
545.011

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2C(CC4=CC(=CCC34C)O[Si](C)(C)C)O[Si](C)(C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CCC2[C@@]1(CCC3C2[C@H](CC4=CC(=CC[C@]34C)O[Si](C)(C)C)O[Si](C)(C)C)C

> <PUBCHEM_CACTVS_TPSA>
18.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
544.413

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <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>
12  21  5
16  23  6
15  3  5
5  17  5
6  38  3
7  39  3
8  40  3
9  41  6

$$$$
6428004
  -OEChem-03101714322D

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M  END
> <PUBCHEM_COMPOUND_CID>
6428004

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1000

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAwAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGhAAAEAADxSggAJCAAAAAAGAAiBCAAAAAAAgIAAACAAAAAgIBAIAAQAAEAAEwAAIgAOAwPAPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(6R)-6-[(7S,10R,13R,17R)-10,13-dimethyl-3,7-bis(trimethylsilyloxy)-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-heptoxy]-trimethyl-silane

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(6R)-6-[(7S,10R,13R,17R)-10,13-dimethyl-3,7-bis(trimethylsilyloxy)-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-heptoxy]-trimethyl-silane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(6R)-6-[(7S,10R,13R,17R)-10,13-dimethyl-3,7-bis(trimethylsilyloxy)-6,7,8,9,11,12,14,15,16,17-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/h19,23,26-27,30-34H,14-18,20-22,24-25H2,1-13H3/t26?,27-,30-,31?,32?,33+,34?,35+,36-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LVBALRWAXSVALG-MESGTHAXSA-N

> <PUBCHEM_EXACT_MASS>
632.448

> <PUBCHEM_MOLECULAR_FORMULA>
C36H68O3Si3

> <PUBCHEM_MOLECULAR_WEIGHT>
633.192

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCCC(C)C1CCC2C1(CCC3C2C(CC4=CC(=CCC34C)O[Si](C)(C)C)O[Si](C)(C)C)C)CO[Si](C)(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)CO[Si](C)(C)C)[C@H]1CCC2[C@@]1(CCC3C2[C@H](CC4=CC(=CC[C@]34C)O[Si](C)(C)C)O[Si](C)(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>
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  45  3
11  46  6
14  23  5
18  25  6
34  87  3
17  4  5
7  19  5
8  43  3
9  44  3

$$$$
6428003
  -OEChem-03101714322D

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 15  3  1  6  0  0  0
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 37 97  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6428003

> <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>
AAADcfB8MAwAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGhAAAEAADxSggAJCAAAAAAGAAiBCAAAAAAAgIAAACAAAAAgIBAIAAQAAEAAEwAAIgAOAwPAPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(7R,10R,13R,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-3-trimethylsilyloxy-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy-trimethyl-silane

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(7R,10R,13R,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-3-trimethylsilyloxy-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy-trimethyl-silane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C33H60O2Si2/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/h17,21,23-24,27-31H,12-16,18-20,22H2,1-11H3/t24-,27-,28?,29?,30-,31?,32+,33-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FEHLHHZINBWGES-GWMXQXKGSA-N

> <PUBCHEM_EXACT_MASS>
544.413

> <PUBCHEM_MOLECULAR_FORMULA>
C33H60O2Si2

> <PUBCHEM_MOLECULAR_WEIGHT>
545.011

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2C(CC4=CC(=CCC34C)O[Si](C)(C)C)O[Si](C)(C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CCC2[C@@]1(CCC3C2[C@@H](CC4=CC(=CC[C@]34C)O[Si](C)(C)C)O[Si](C)(C)C)C

> <PUBCHEM_CACTVS_TPSA>
18.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
544.413

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <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>
12  21  5
16  23  6
15  3  6
5  17  5
6  38  3
7  39  3
8  40  3
9  41  6

$$$$
6428002
  -OEChem-03101714322D

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M  END
> <PUBCHEM_COMPOUND_CID>
6428002

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1000

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAwAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGhAAAEAADxSggAJCAAAAAAGAAiBCAAAAAAAgIAAACAAAAAgIBAIAAQAAEAAEwAAIgAOAwPAPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(6R)-6-[(7R,10R,13R,17R)-10,13-dimethyl-3,7-bis(trimethylsilyloxy)-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-heptoxy]-trimethyl-silane

> <PUBCHEM_IUPAC_CAS_NAME>
[(6R)-6-[(7R,10R,13R,17R)-10,13-dimethyl-3,7-bis(trimethylsilyloxy)-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptoxy]-trimethylsilane

> <PUBCHEM_IUPAC_NAME>
[(6R)-6-[(7R,10R,13R,17R)-10,13-dimethyl-3,7-bis(trimethylsilyloxy)-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptoxy]-trimethylsilane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(6R)-6-[(7R,10R,13R,17R)-10,13-dimethyl-3,7-bis(trimethylsilyloxy)-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-heptoxy]-trimethyl-silane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(6R)-6-[(7R,10R,13R,17R)-10,13-dimethyl-3,7-bis(trimethylsilyloxy)-6,7,8,9,11,12,14,15,16,17-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/h19,23,26-27,30-34H,14-18,20-22,24-25H2,1-13H3/t26?,27-,30-,31?,32?,33-,34?,35+,36-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LVBALRWAXSVALG-WWPNJRINSA-N

> <PUBCHEM_EXACT_MASS>
632.448

> <PUBCHEM_MOLECULAR_FORMULA>
C36H68O3Si3

> <PUBCHEM_MOLECULAR_WEIGHT>
633.192

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCCC(C)C1CCC2C1(CCC3C2C(CC4=CC(=CCC34C)O[Si](C)(C)C)O[Si](C)(C)C)C)CO[Si](C)(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)CO[Si](C)(C)C)[C@H]1CCC2[C@@]1(CCC3C2[C@@H](CC4=CC(=CC[C@]34C)O[Si](C)(C)C)O[Si](C)(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>
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  45  3
11  46  6
14  23  5
18  25  6
34  87  3
17  4  6
7  19  5
8  43  3
9  44  3

$$$$
6428001
  -OEChem-03101714322D

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 22 64  1  0  0  0  0
 23 65  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
 25 26  2  0  0  0  0
 25 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 30  1  0  0  0  0
 29 31  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
 31 77  1  0  0  0  0
 31 78  1  0  0  0  0
 31 79  1  0  0  0  0
 32 82  1  0  0  0  0
 32 84  1  0  0  0  0
 32 86  1  0  0  0  0
 33 83  1  0  0  0  0
 33 87  1  0  0  0  0
 33 88  1  0  0  0  0
 34 80  1  0  0  0  0
 34 81  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 92  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>
6428001

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
865

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAwAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGhAAAEAADwSggAJCAAAAAAGAAiBCAAAAAAAgIAAACAAAAAgIBAIAAQAAEAAEgAAIgAOAwOAPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(6R)-6-[(10R,13R,17R)-10,13-dimethyl-3-trimethylsilyloxy-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-heptoxy]-trimethyl-silane

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(6R)-6-[(10R,13R,17R)-10,13-dimethyl-3-trimethylsilyloxy-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-heptoxy]-trimethyl-silane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C33H60O2Si2/c1-24(23-34-36(5,6)7)12-11-13-25(2)29-16-17-30-28-15-14-26-22-27(35-37(8,9)10)18-20-32(26,3)31(28)19-21-33(29,30)4/h18,22,24-25,28-31H,11-17,19-21,23H2,1-10H3/t24?,25-,28?,29-,30?,31?,32+,33-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MIENGBCSMFCJLX-YGCWDAHWSA-N

> <PUBCHEM_EXACT_MASS>
544.413

> <PUBCHEM_MOLECULAR_FORMULA>
C33H60O2Si2

> <PUBCHEM_MOLECULAR_WEIGHT>
545.011

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCCC(C)C1CCC2C1(CCC3C2CCC4=CC(=CCC34C)O[Si](C)(C)C)C)CO[Si](C)(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)CO[Si](C)(C)C)[C@H]1CCC2[C@@]1(CCC3C2CCC4=CC(=CC[C@]34C)O[Si](C)(C)C)C

> <PUBCHEM_CACTVS_TPSA>
18.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
544.413

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <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>
13  21  5
16  23  6
29  74  3
5  17  5
6  38  3
7  39  3
8  40  3
9  41  6

$$$$
6427997
  -OEChem-03101714322D

 99102  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
    9.1213    0.3591    0.0000 C   0  0  1  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
    8.2552   -1.1408    0.0000 C   0  0  3  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
   10.0675    0.6639    0.0000 C   0  0  2  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
    6.4792   -1.1477    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.3892    0.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6045   -1.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
   12.6458    2.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3674   -1.3258    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
    9.2112   -1.4861    0.0000 H   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
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   10.9072    0.7958    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
    9.8164   -1.5125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    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
   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
    8.2773   -2.8023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5708    2.2037    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
    5.9606   -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
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    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
    4.3999   -0.5263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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   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
    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
   13.3705    3.4664    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
    3.9032   -1.6378    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
    1.8250   -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
    1.6879   -2.2222    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
    3.6795   -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
   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 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  2  4  1  0  0  0  0
  2 33  1  0  0  0  0
  2 34  1  0  0  0  0
  2 35  1  0  0  0  0
 15  3  1  6  0  0  0
 24  4  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 38  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 39  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 40  1  0  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
 16 25  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 24  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 23 24  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 27  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
 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 32  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 36  1  0  0  0  0
 32 37  1  0  0  0  0
 32 84  1  0  0  0  0
 33 85  1  0  0  0  0
 33 87  1  0  0  0  0
 33 90  1  0  0  0  0
 34 88  1  0  0  0  0
 34 89  1  0  0  0  0
 34 91  1  0  0  0  0
 35 86  1  0  0  0  0
 35 92  1  0  0  0  0
 35 93  1  0  0  0  0
 36 94  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
M  END
> <PUBCHEM_COMPOUND_CID>
6427997

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
823

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAwAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGhAAAEAADxSggAJCAAAAAAGAAiBCAAAAAAAgAAAACAAAAAgABAIAAQAAEAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C33H62O2Si2/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/h22-24,26-31H,12-21H2,1-11H3/t24-,26+,27-,28?,29?,30-,31?,32+,33-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OOKKWPKBWGMRMW-ZBKKBVSFSA-N

> <PUBCHEM_EXACT_MASS>
546.429

> <PUBCHEM_MOLECULAR_FORMULA>
C33H62O2Si2

> <PUBCHEM_MOLECULAR_WEIGHT>
547.027

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O[Si](C)(C)C)C)O[Si](C)(C)C)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[Si](C)(C)C)C)O[Si](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>
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>
11  21  5
16  26  6
15  3  6
24  4  5
5  17  5
6  38  3
7  39  3
8  40  3
9  41  6

$$$$
6427832
  -OEChem-03101714322D

 97100  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
    9.1213    0.3591    0.0000 C   0  0  1  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
    8.2552   -1.1408    0.0000 C   0  0  3  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
   10.0675    0.6639    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
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    6.4792   -1.1477    0.0000 C   0  0  2  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
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    7.3733   -2.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4712   -2.1893    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
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   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
    5.5358   -2.7390    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  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
   12.6458    2.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
   12.9565    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
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    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
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    9.2962    2.8202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0535    2.8585    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
    8.5462   -4.6794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   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
    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
  1  3  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  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
 15  3  1  1  0  0  0
  4 26  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 38  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 39  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 40  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 41  1  0  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 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 21  1  1  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 18  1  0  0  0  0
 15 50  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  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 19  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 19 24  2  0  0  0  0
 20 25  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
 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 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
 25 26  2  0  0  0  0
 25 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 32  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 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 33  1  0  0  0  0
 32 34  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 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
 36 92  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>
6427832

> <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>
AAADcfB8MAwAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGhAAAEAADxSggAJCAAAAAAGAAiBCAAAAAAAgIAAACAAAAAgIBAIAAQAAEAAEwAAIgAOAwPAPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(7S,10R,13R)-17-(1,5-dimethylhexyl)-10,13-dimethyl-3-trimethylsilyloxy-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy-trimethyl-silane

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(7S,10R,13R)-17-(1,5-dimethylhexyl)-10,13-dimethyl-3-trimethylsilyloxy-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy-trimethyl-silane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C33H60O2Si2/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/h17,21,23-24,27-31H,12-16,18-20,22H2,1-11H3/t24?,27?,28?,29?,30-,31?,32-,33+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FEHLHHZINBWGES-QLUPTEQVSA-N

> <PUBCHEM_EXACT_MASS>
544.413

> <PUBCHEM_MOLECULAR_FORMULA>
C33H60O2Si2

> <PUBCHEM_MOLECULAR_WEIGHT>
545.011

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2C(CC4=CC(=CCC34C)O[Si](C)(C)C)O[Si](C)(C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCCC(C)C1CCC2[C@@]1(CCC3C2[C@H](CC4=CC(=CC[C@]34C)O[Si](C)(C)C)O[Si](C)(C)C)C

> <PUBCHEM_CACTVS_TPSA>
18.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
544.413

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <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>
12  21  5
16  51  3
15  3  5
5  17  5
6  38  3
7  39  3
8  40  3
9  41  3

$$$$
6427830
  -OEChem-03101714322D

 97100  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
    9.1213    0.3591    0.0000 C   0  0  1  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
    8.2552   -1.1408    0.0000 C   0  0  3  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
   10.0675    0.6639    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
   10.0675   -0.9456    0.0000 C   0  0  0  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
    7.3892    0.3591    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
    8.2713   -2.1824    0.0000 C   0  0  1  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
    9.1213    1.3592    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
    6.4712   -2.1893    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
    6.4869   -0.1477    0.0000 C   0  0  0  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
    5.5358   -2.7390    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  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
   12.6458    2.9774    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
   12.9565    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
    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
    9.2112   -1.4861    0.0000 H   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
    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
    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
    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
    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
   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
    8.2773   -2.8023    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
    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
    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
    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
    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
   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
    5.5382   -3.3590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0712   -0.7954    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
   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
    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
   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
    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
  1  3  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  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
 15  3  1  6  0  0  0
  4 26  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 38  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 39  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 40  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 41  1  0  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 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 21  1  1  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 18  1  0  0  0  0
 15 50  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  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 19  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 19 24  2  0  0  0  0
 20 25  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
 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 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
 25 26  2  0  0  0  0
 25 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 32  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 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 33  1  0  0  0  0
 32 34  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 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
 36 92  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>
6427830

> <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>
AAADcfB8MAwAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGhAAAEAADxSggAJCAAAAAAGAAiBCAAAAAAAgIAAACAAAAAgIBAIAAQAAEAAEwAAIgAOAwPAPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(7R,10R,13R)-17-(1,5-dimethylhexyl)-10,13-dimethyl-3-trimethylsilyloxy-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy-trimethyl-silane

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(7R,10R,13R)-17-(1,5-dimethylhexyl)-10,13-dimethyl-3-trimethylsilyloxy-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy-trimethyl-silane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C33H60O2Si2/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/h17,21,23-24,27-31H,12-16,18-20,22H2,1-11H3/t24?,27?,28?,29?,30-,31?,32+,33-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FEHLHHZINBWGES-DYWAVKKZSA-N

> <PUBCHEM_EXACT_MASS>
544.413

> <PUBCHEM_MOLECULAR_FORMULA>
C33H60O2Si2

> <PUBCHEM_MOLECULAR_WEIGHT>
545.011

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2C(CC4=CC(=CCC34C)O[Si](C)(C)C)O[Si](C)(C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCCC(C)C1CCC2[C@@]1(CCC3C2[C@@H](CC4=CC(=CC[C@]34C)O[Si](C)(C)C)O[Si](C)(C)C)C

> <PUBCHEM_CACTVS_TPSA>
18.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
544.413

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <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>
12  21  5
16  51  3
15  3  6
5  17  5
6  38  3
7  39  3
8  40  3
9  41  3

$$$$
6427419
  -OEChem-03101714322D

 82 85  0     1  0  0  0  0  0999 V2000
   12.5175    3.4366    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.3412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2068    2.4860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -1.2889    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3931   -2.2889    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5271   -2.7889    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6610   -2.2889    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.3393   -0.9842    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5271   -0.7889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -2.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -2.7958    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6610   -1.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229   -1.7889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -3.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500   -0.0337    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3931   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -3.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -4.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -2.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587   -1.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    0.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9821    0.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -2.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8680   -3.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9391    1.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3253    1.2104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9382    0.7096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5315    1.2420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4924    3.0878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0219    3.4382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1464    3.4856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0990    2.6101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2754    2.5366    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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 31 74  1  0  0  0  0
 31 75  1  0  0  0  0
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 32 79  1  0  0  0  0
 32 80  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6427419

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
736

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAgAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGhAAAEAADxSggAJCAAAAAAGIAqBSAAAAAAAgAAAACAEAAEgAABIAAQAAAAAEgAAIAQOIyPCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
10,13-dimethyl-17-[(1S)-1-methyl-5-trimethylsilyloxy-hexyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
10,13-dimethyl-17-[(1S)-1-methyl-5-trimethylsilyloxy-hexyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H50O2Si/c1-20(9-8-10-21(2)31-32(5,6)7)25-13-14-26-24-12-11-22-19-23(30)15-17-28(22,3)27(24)16-18-29(25,26)4/h19-21,24-27H,8-18H2,1-7H3/t20-,21?,24?,25?,26?,27?,28?,29?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XUPBXLKJFRDAOM-VVMMNHRDSA-N

> <PUBCHEM_EXACT_MASS>
458.358

> <PUBCHEM_MOLECULAR_FORMULA>
C29H50O2Si

> <PUBCHEM_MOLECULAR_WEIGHT>
458.802

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCCC(C)O[Si](C)(C)C)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H](CCCC(C)O[Si](C)(C)C)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
458.358

> <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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  20  3
15  22  5
28  70  3
4  16  3
5  33  3
6  34  3
7  35  3
8  36  3

$$$$
6427418
  -OEChem-03101714322D

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   16.3305    3.2827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8093    4.0172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0748    4.4960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6246    4.7895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8901    5.2683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5582    2.0980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0371    2.8325    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
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 37 99  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6427418

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
810

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAwAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGhAAAEAADxSggAJCAAAAAAGAAiBCAAAAAAAgAAAACAAAAAgAAAIAAQAAAAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C33H62O2Si2/c1-24(23-34-36(5,6)7)12-11-13-25(2)29-16-17-30-28-15-14-26-22-27(35-37(8,9)10)18-20-32(26,3)31(28)19-21-33(29,30)4/h14,24-25,27-31H,11-13,15-23H2,1-10H3/t24?,25-,27?,28?,29?,30?,31?,32?,33?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XPOWNWJGSYYWLA-XMYGGUFASA-N

> <PUBCHEM_EXACT_MASS>
546.429

> <PUBCHEM_MOLECULAR_FORMULA>
C33H62O2Si2

> <PUBCHEM_MOLECULAR_WEIGHT>
547.027

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H](CCCC(C)CO[Si](C)(C)C)C1CCC2C1(CCC3C2CC=C4C3(CCC(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>
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>
11  21  3
16  26  5
25  68  3
29  76  3
5  17  3
6  38  3
7  39  3
8  40  3
9  41  3

$$$$
6427417
  -OEChem-03101714322D

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  9 39  1  0  0  0  0
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 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 17  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  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 18  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  1  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 18  1  0  0  0  0
 17 24  2  0  0  0  0
 18 52  1  0  0  0  0
 18 53  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
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 26  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
 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 25  1  0  0  0  0
 24 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 29  1  0  0  0  0
 28 30  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
 30 74  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
 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
M  END
> <PUBCHEM_COMPOUND_CID>
6427417

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
751

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAgAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGhAAAEAADwSggAJCAAAAAAGIAqBSAAAAAAAgAAAACAEAAEgAABIAAQAAAAAEgAAIAQOIyOCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
17-[(1S)-1,5-dimethyl-6-trimethylsilyloxy-hexyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
17-[(1S)-1,5-dimethyl-6-trimethylsilyloxy-hexyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H52O2Si/c1-21(20-32-33(5,6)7)9-8-10-22(2)26-13-14-27-25-12-11-23-19-24(31)15-17-29(23,3)28(25)16-18-30(26,27)4/h19,21-22,25-28H,8-18,20H2,1-7H3/t21?,22-,25?,26?,27?,28?,29?,30?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VKPVVXMQLUNZRC-IMYLYHSFSA-N

> <PUBCHEM_EXACT_MASS>
472.374

> <PUBCHEM_MOLECULAR_FORMULA>
C30H52O2Si

> <PUBCHEM_MOLECULAR_WEIGHT>
472.829

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCCC(C)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)CO[Si](C)(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H](CCCC(C)CO[Si](C)(C)C)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
472.374

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  20  3
15  22  5
28  71  3
4  16  3
5  34  3
6  35  3
7  36  3
8  37  3

$$$$
6427416
  -OEChem-03101714322D

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    2.8641   -3.7976    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   15.2242    3.6831    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    3.7282   -4.3009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2457    3.4769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1213   -1.2486    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.1213   -2.2486    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2552   -2.7486    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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   11.6673    1.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2886    3.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0179    4.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4304    2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1718    1.1651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3121   -2.7585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8250   -4.3496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8317   -2.6214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -3.8300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0487   -5.1974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8965   -4.9737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3305    3.2827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8093    4.0172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0748    4.4960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6246    4.7895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8901    5.2683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4113    4.5338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8237    2.5768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5582    2.0980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0371    2.8325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  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
  3 26  1  0  0  0  0
  4 30  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 11  1  0  0  0  0
  6 38  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 39  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 40  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 41  1  0  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 14  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 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 48  1  0  0  0  0
 14 49  1  0  0  0  0
 15 19  1  0  0  0  0
 15 50  1  0  0  0  0
 15 51  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  1  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 19  1  0  0  0  0
 18 24  2  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 60  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
 22 27  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
 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
 25 26  2  0  0  0  0
 25 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 30  1  0  0  0  0
 29 31  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
 31 77  1  0  0  0  0
 31 78  1  0  0  0  0
 31 79  1  0  0  0  0
 32 82  1  0  0  0  0
 32 84  1  0  0  0  0
 32 86  1  0  0  0  0
 33 83  1  0  0  0  0
 33 87  1  0  0  0  0
 33 88  1  0  0  0  0
 34 80  1  0  0  0  0
 34 81  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 92  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>
6427416

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
865

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAwAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGhAAAEAADwSggAJCAAAAAAGAAiBCAAAAAAAgIAAACAAAAAgIBAIAAQAAEAAEgAAIgAOAwOAPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(6S)-6-(10,13-dimethyl-3-trimethylsilyloxy-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-heptoxy]-trimethyl-silane

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(6S)-6-(10,13-dimethyl-3-trimethylsilyloxy-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-heptoxy]-trimethyl-silane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C33H60O2Si2/c1-24(23-34-36(5,6)7)12-11-13-25(2)29-16-17-30-28-15-14-26-22-27(35-37(8,9)10)18-20-32(26,3)31(28)19-21-33(29,30)4/h18,22,24-25,28-31H,11-17,19-21,23H2,1-10H3/t24?,25-,28?,29?,30?,31?,32?,33?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MIENGBCSMFCJLX-JSAWFOROSA-N

> <PUBCHEM_EXACT_MASS>
544.413

> <PUBCHEM_MOLECULAR_FORMULA>
C33H60O2Si2

> <PUBCHEM_MOLECULAR_WEIGHT>
545.011

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCCC(C)C1CCC2C1(CCC3C2CCC4=CC(=CCC34C)O[Si](C)(C)C)C)CO[Si](C)(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H](CCCC(C)CO[Si](C)(C)C)C1CCC2C1(CCC3C2CCC4=CC(=CCC34C)O[Si](C)(C)C)C

> <PUBCHEM_CACTVS_TPSA>
18.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
544.413

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <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  21  3
16  23  5
29  74  3
5  17  3
6  38  3
7  39  3
8  40  3
9  41  3

$$$$
6427415
  -OEChem-03101714322D

 85 88  0     1  0  0  0  0  0999 V2000
   12.5175    3.4226    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.3552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5390    3.2164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -1.3029    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3931   -2.3029    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5271   -2.8029    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6610   -2.3029    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.3393   -0.9982    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5271   -0.8029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -2.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -2.8098    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6610   -1.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229   -1.8029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -3.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500   -0.0476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3931   -0.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -3.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -4.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -2.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587   -1.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    0.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9821    0.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -2.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -4.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -3.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9391    1.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9176    1.3153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2283    2.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1788    1.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2778    2.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4960    3.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3113    4.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7237    2.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -3.1481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -3.2222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972   -1.8779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1790   -0.8663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256   -0.3280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285   -0.3280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -3.1745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -2.9169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490   -0.7203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504   -1.4106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -2.2176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -1.3882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -4.4248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -3.7289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0433   -0.1755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131   -0.3029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.3171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731   -0.3029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -4.8481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -4.8451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324   -1.7790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343   -1.7636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787   -1.8146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635   -1.1898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388   -1.8050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6490   -0.4611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2423    0.0712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4436    1.1107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5681    1.1581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5207    0.2826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -2.1883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -2.8750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -5.0211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9186    1.7288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3253    1.1964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9382    0.6956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5315    1.2280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9862    1.3658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7681    1.7626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3714    2.5445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4704    3.1658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6885    2.7691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0852    1.9872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6238    3.0221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1027    3.7566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3681    4.2355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9179    4.5289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1834    5.0078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7046    4.2732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1170    2.3162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8515    1.8374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3304    2.5719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  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 25  2  0  0  0  0
  3 28  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 10  1  0  0  0  0
  5 34  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 35  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 36  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 37  1  0  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 13  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 17  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  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 18  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  1  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 18  1  0  0  0  0
 17 24  2  0  0  0  0
 18 52  1  0  0  0  0
 18 53  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
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 26  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
 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 25  1  0  0  0  0
 24 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 29  1  0  0  0  0
 28 30  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
 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 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>
6427415

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
777

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAgAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGhAAAEAAD0SAgABCAAAAAAGIAqBSAAAAAAAgAAAACAEAAEgAABIAAQAAAAAEgAAIAQOIyPCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
17-[(1S)-1,5-dimethyl-5-trimethylsilyloxy-hexyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
17-[(1S)-1,5-dimethyl-5-trimethylsilyloxy-hexyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H52O2Si/c1-21(10-9-17-28(2,3)32-33(6,7)8)25-13-14-26-24-12-11-22-20-23(31)15-18-29(22,4)27(24)16-19-30(25,26)5/h20-21,24-27H,9-19H2,1-8H3/t21-,24?,25?,26?,27?,29?,30?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GZPYSRFHIQLLFJ-YMZCYZMLSA-N

> <PUBCHEM_EXACT_MASS>
472.374

> <PUBCHEM_MOLECULAR_FORMULA>
C30H52O2Si

> <PUBCHEM_MOLECULAR_WEIGHT>
472.829

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCCC(C)(C)O[Si](C)(C)C)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H](CCCC(C)(C)O[Si](C)(C)C)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
472.374

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  20  3
15  22  5
4  16  3
5  34  3
6  35  3
7  36  3
8  37  3

$$$$
6427406
  -OEChem-03101714322D

 97100  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  3  0  0  0  0  0  0  0  0  0
    9.1213   -2.1454    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2552   -2.6454    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3892   -2.1454    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.0675   -0.8407    0.0000 C   0  0  3  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
   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
    6.4792   -2.6523    0.0000 C   0  0  3  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
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   11.3567    0.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
   11.6673    1.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -3.7011    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
   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
    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
   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
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   15.8308    3.9141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6461    4.6864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0585    2.7294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  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
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 12 47  1  0  0  0  0
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 16 23  1  1  0  0  0
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 17 53  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
 20 25  1  0  0  0  0
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 20 59  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
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 26 28  1  0  0  0  0
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 33 84  1  0  0  0  0
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 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
 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>
6427406

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
891

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAwAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGhAAAEAAD0SAgABCAAAAAAGAAiBCAAAAAAAgIAAACAAAAAgIBAIAAQAAEAAEgAAIgAOAwPAPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(5S)-5-(10,13-dimethyl-3-trimethylsilyloxy-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-1,1-dimethyl-hexoxy]-trimethyl-silane

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(5S)-5-(10,13-dimethyl-3-trimethylsilyloxy-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-1,1-dimethyl-hexoxy]-trimethyl-silane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C33H60O2Si2/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/h18,23-24,27-30H,12-17,19-22H2,1-11H3/t24-,27?,28?,29?,30?,32?,33?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PVFLZIUPQZDUOQ-VVBYMBAGSA-N

> <PUBCHEM_EXACT_MASS>
544.413

> <PUBCHEM_MOLECULAR_FORMULA>
C33H60O2Si2

> <PUBCHEM_MOLECULAR_WEIGHT>
545.011

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCCC(C)(C)O[Si](C)(C)C)C1CCC2C1(CCC3C2CCC4=CC(=CCC34C)O[Si](C)(C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H](CCCC(C)(C)O[Si](C)(C)C)C1CCC2C1(CCC3C2CCC4=CC(=CCC34C)O[Si](C)(C)C)C

> <PUBCHEM_CACTVS_TPSA>
18.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
544.413

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
13  21  3
16  23  5
5  17  3
6  38  3
7  39  3
8  40  3
9  41  3

$$$$
6427392
  -OEChem-03101714322D

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    2.0000   -3.8800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2283    2.7411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.8276    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3931   -1.8276    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5271   -2.3276    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6610   -1.8276    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.3393   -0.5229    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5271   -0.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -2.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -2.3345    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    5.6451   -3.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -1.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587   -1.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    0.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9821    1.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -2.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -3.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -3.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9391    1.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9176    1.7906    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.5855    1.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5640    1.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2748    0.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1853    3.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0006    3.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4130    1.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -2.6729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -2.7470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972   -1.4026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1790   -0.3910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    0.1473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    0.1473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -2.6993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0822   -0.4936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 33 85  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6427392

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
764

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAgAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGhAAAEAADxSggAJCAAAAAAGIAqBSAAAAAAAgAAAACAEAAEgAABIAAQAAAAAEgAAIAQOIyPCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
17-[(1S)-1,5-dimethyl-4-trimethylsilyloxy-hexyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
10,13-dimethyl-17-[(2S)-6-methyl-5-trimethylsilyloxyheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_NAME>
10,13-dimethyl-17-[(2S)-6-methyl-5-trimethylsilyloxyheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
10,13-dimethyl-17-[(2S)-6-methyl-5-trimethylsilyloxy-heptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
17-[(1S)-1,5-dimethyl-4-trimethylsilyloxy-hexyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H52O2Si/c1-20(2)28(32-33(6,7)8)14-9-21(3)25-12-13-26-24-11-10-22-19-23(31)15-17-29(22,4)27(24)16-18-30(25,26)5/h19-21,24-28H,9-18H2,1-8H3/t21-,24?,25?,26?,27?,28?,29?,30?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PSNCSILIWDASNQ-GKIJCXLUSA-N

> <PUBCHEM_EXACT_MASS>
472.374

> <PUBCHEM_MOLECULAR_FORMULA>
C30H52O2Si

> <PUBCHEM_MOLECULAR_WEIGHT>
472.829

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(CCC(C)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)O[Si](C)(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H](CCC(C(C)C)O[Si](C)(C)C)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
472.374

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  20  3
15  22  5
27  69  3
4  16  3
5  34  3
6  35  3
7  36  3
8  37  3

$$$$
6427391
  -OEChem-03101714322D

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   15.0414    2.7043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5202    3.4388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7856    3.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3354    4.2111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6009    4.6899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1221    3.9554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5345    1.9984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7479    2.2541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 25  3  1  1  0  0  0
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 37 99  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6427391

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
823

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAwAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGhAAAEAADxSggAJCAAAAAAGAAiBCAAAAAAAgAAAACAAAAAgABAIAAQAAEAAEgAAIAAOAwPAPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
[(3S)-10,13-dimethyl-17-[(2S)-6-methyl-5-trimethylsilyloxyheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethylsilane

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S)-10,13-dimethyl-17-[(2S)-6-methyl-5-trimethylsilyloxy-heptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethyl-silane

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C33H62O2Si2/c1-23(2)31(35-37(9,10)11)17-12-24(3)28-15-16-29-27-14-13-25-22-26(34-36(6,7)8)18-20-32(25,4)30(27)19-21-33(28,29)5/h22-24,26-31H,12-21H2,1-11H3/t24-,26-,27?,28?,29?,30?,31?,32?,33?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QSQCKKDIMRKELJ-JJMCLHCOSA-N

> <PUBCHEM_EXACT_MASS>
546.429

> <PUBCHEM_MOLECULAR_FORMULA>
C33H62O2Si2

> <PUBCHEM_MOLECULAR_WEIGHT>
547.027

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(CCC(C)C1CCC2C1(CCC3C2CCC4=CC(CCC34C)O[Si](C)(C)C)C)O[Si](C)(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H](CCC(C(C)C)O[Si](C)(C)C)C1CCC2C1(CCC3C2CCC4=C[C@H](CCC34C)O[Si](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>
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>
11  21  3
16  26  5
28  74  3
25  3  5
5  17  3
6  38  3
7  39  3
8  40  3
9  41  3

$$$$
6427387
  -OEChem-03101714322D

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 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 28 32  1  0  0  0  0
 28 33  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
 31 77  1  0  0  0  0
 31 78  1  0  0  0  0
 31 79  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 80  1  0  0  0  0
 33 81  1  0  0  0  0
 33 85  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6427387

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
764

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAgAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGhAAAEAADxSggAJCAAAAAAGIAqBSAAAAAAAgAAAACAEAAEgAABIAAQAAAAAEgAAIAQOIyPCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
17-[(1R)-1,5-dimethyl-2-trimethylsilyloxy-hexyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
17-[(1R)-1,5-dimethyl-2-trimethylsilyloxy-hexyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H52O2Si/c1-20(2)9-14-28(32-33(6,7)8)21(3)25-12-13-26-24-11-10-22-19-23(31)15-17-29(22,4)27(24)16-18-30(25,26)5/h19-21,24-28H,9-18H2,1-8H3/t21-,24?,25?,26?,27?,28?,29?,30?/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MNQCLSQWCTWEBG-GXWLHDSLSA-N

> <PUBCHEM_EXACT_MASS>
472.374

> <PUBCHEM_MOLECULAR_FORMULA>
C30H52O2Si

> <PUBCHEM_MOLECULAR_WEIGHT>
472.829

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCC(C(C)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)O[Si](C)(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)C(CCC(C)C)O[Si](C)(C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
472.374

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  20  3
15  22  5
21  59  3
4  16  3
5  34  3
6  35  3
7  36  3
8  37  3

$$$$
6427385
  -OEChem-03101714322D

 85 88  0     1  0  0  0  0  0999 V2000
    8.2928    2.6520    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    8.9606    1.9077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.2981    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3931   -1.2981    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5271   -1.7981    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6610   -1.2981    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.3393    0.0066    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5271    0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -1.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -1.8050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6610   -0.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229   -0.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -2.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    0.9572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -2.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -3.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -1.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587   -0.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6005    0.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6994    1.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -1.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -3.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3448    1.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2953    1.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0371    3.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6249    3.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5485    1.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5015    0.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4520   -0.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7572   -0.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -2.1433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -2.2174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972   -0.8731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1790    0.1385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    0.6768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    0.6768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -2.1697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.9121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    0.2845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504   -0.4058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -1.2128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.3834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -3.4200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -2.7241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    0.7019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.3219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    0.7019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -3.8433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -3.8403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324   -0.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343   -0.7588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787   -0.8098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635   -0.1850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388   -0.8002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3085    0.0996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0884    0.2639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8921    1.8571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1101    1.4604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5068    0.6785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -1.1835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -1.8702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -4.0163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6368    1.8612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8569    1.6969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9150    1.0242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3827    1.6175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4512    2.8584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4986    3.7339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6230    3.7813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0864    3.8103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2109    3.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1635    2.9822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1344    2.4456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0870    1.5701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9626    1.5227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9630    0.4392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2594   -0.8748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0414   -0.4781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6447    0.3038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3432   -0.1812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2958   -1.0567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1713   -1.1042    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
 15  2  1  6  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  9  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 34  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 35  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 36  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 37  1  0  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 13  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 17  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  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 18  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  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 18  1  0  0  0  0
 17 24  2  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
 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 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
 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
 25 27  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 27 31  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
 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 33  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 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>
6427385

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
779

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAgAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGhAAAEAAD0SAgABCAAAAAAGIAqBSAAAAAAAgAAAACAEAAEgAABIAAQAAAAAEgAAIAQOIyPCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
17-[(1R)-1,5-dimethyl-1-trimethylsilyloxy-hexyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
17-[(1R)-1,5-dimethyl-1-trimethylsilyloxy-hexyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H52O2Si/c1-21(2)10-9-17-30(5,32-33(6,7)8)27-14-13-25-24-12-11-22-20-23(31)15-18-28(22,3)26(24)16-19-29(25,27)4/h20-21,24-27H,9-19H2,1-8H3/t24?,25?,26?,27?,28?,29?,30-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BYOJXQXDLXLDKY-MCLHHHICSA-N

> <PUBCHEM_EXACT_MASS>
472.374

> <PUBCHEM_MOLECULAR_FORMULA>
C30H52O2Si

> <PUBCHEM_MOLECULAR_WEIGHT>
472.829

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)(C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)O[Si](C)(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCC[C@](C)(C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)O[Si](C)(C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
472.374

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  20  3
15  2  6
4  16  3
5  34  3
6  35  3
7  36  3
8  37  3

$$$$
6383527
  -OEChem-03101714322D

125128  0     1  0  0  0  0  0999 V2000
   17.5883   -3.3894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7281   -1.8860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9814   -0.3370    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   22.9814   -1.3370    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
6383527

> <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] (E)-octadec-9-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-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] (E)-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] (E)-octadec-9-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-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-CCEZHUSRSA-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

$$$$
6379755
  -OEChem-03101714322D

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 44116  1  0  0  0  0
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 45118  1  0  0  0  0
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 46119  1  0  0  0  0
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 47122  1  0  0  0  0
 47123  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6379755

> <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] (9E,12E)-octadeca-9,12-dienoate

> <PUBCHEM_IUPAC_CAS_NAME>
(9E,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] (9E,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] (9E,12E)-octadeca-9,12-dienoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(9E,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-TVYVBBRWSA-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

$$$$
6378525
  -OEChem-03101714322D

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 37 38  1  0  0  0  0
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 37112  1  0  0  0  0
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 38113  1  0  0  0  0
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 51138  1  0  0  0  0
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 53142  1  0  0  0  0
 53143  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6378525

> <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>
[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)-tetracos-15-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-15-tetracosenoic 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] (E)-tetracos-15-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] (E)-tetracos-15-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-tetracos-15-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/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+

> <PUBCHEM_IUPAC_INCHIKEY>
PUKCXSHDVCMMAN-CCEZHUSRSA-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)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(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>
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>
23  1  3
14  24  3
3  15  3
4  10  3
5  13  3
6  11  3
7  12  3
9  19  3

$$$$
6372577
  -OEChem-03101714322D

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 49123  1  0  0  0  0
 49124  1  0  0  0  0
 49125  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6372577

> <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>
[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] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate

> <PUBCHEM_IUPAC_CAS_NAME>
(5E,8E,11E,14E)-eicosa-5,8,11,14-tetraenoic 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] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate

> <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] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5E,8E,11E,14E)-eicosa-5,8,11,14-tetraenoic 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/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+

> <PUBCHEM_IUPAC_INCHIKEY>
IMXSFYNMSOULQS-SXXSVFILSA-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)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(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>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
8

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

$$$$
6175584
  -OEChem-03101714322D

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    1.4619   -3.6339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -3.8641    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  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
 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>
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

$$$$
5459840
  -OEChem-03101714322D

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 19  2  1  1  0  0  0
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 17 44  1  0  0  0  0
 18 23  1  0  0  0  0
 18 25  1  0  0  0  0
 18 45  1  1  0  0  0
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 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
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 22 51  1  0  0  0  0
 23 28  1  0  0  0  0
 23 52  1  0  0  0  0
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 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 26 28  1  0  0  0  0
 26 57  1  0  0  0  0
 27 30  1  0  0  0  0
 27 59  1  0  0  0  0
 28 60  1  0  0  0  0
 29 61  1  0  0  0  0
 29 62  1  0  0  0  0
 29 63  1  0  0  0  0
 30 31  1  0  0  0  0
 30 65  1  0  0  0  0
 30 66  1  0  0  0  0
 31 32  1  0  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 72  1  0  0  0  0
 33 73  1  0  0  0  0
 33 74  1  0  0  0  0
 34 75  1  0  0  0  0
 34 76  1  0  0  0  0
 34 77  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5459840

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
869

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAAD1SggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAEgBFBIAAQAAUAAEgAAJEQPK7PTPgAAAAAAAAADAAAYAADCAAYAADAAAAA==

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3R,5R,9R,10R,13R,14S,17S)-10,13-dimethyl-17-[(2R,3R)-6-methyl-2,3,6-tris(oxidanyl)heptan-2-yl]-2,3,14-tris(oxidanyl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15-,17-,19+,20-,21-,22+,24+,25+,26+,27+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NKDFYOWSKOHCCO-YPVLXUMRSA-N

> <PUBCHEM_XLOGP3_AA>
0.5

> <PUBCHEM_EXACT_MASS>
480.309

> <PUBCHEM_MOLECULAR_FORMULA>
C27H44O7

> <PUBCHEM_MOLECULAR_WEIGHT>
480.642

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(=CC(=O)C4C3(CC(C(C4)O)O)C)C1(CCC2C(C)(C(CCC(C)(C)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3C(=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)[C@@]1(CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
138

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
480.309

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
9  1  6
10  35  6
11  36  6
12  24  5
18  45  5
19  2  5
26  3  5
27  4  6
28  6  5
8  20  5

$$$$
5370168
  -OEChem-03101714322D

 77 80  0     1  0  0  0  0  0999 V2000
   10.4586   -1.3776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -3.9299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8321   -0.1604    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
    6.1968   -1.8776    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0628   -2.3776    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2868   -2.3844    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.9288   -1.8776    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.9288   -0.8776    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2787   -3.4260    0.0000 C   0  0  3  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
    7.0789   -3.4191    0.0000 C   0  0  0  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
    6.1808   -3.9468    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
    4.3599   -1.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -0.5728    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
    9.4586   -1.3776    0.0000 C   0  0  3  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
    7.9288    0.1224    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
    3.4037   -3.4332    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.1857    0.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    0.5839    0.0000 C   0  0  3  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
    6.9329   -1.4526    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
    8.0188   -2.7228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2820   -4.2760    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
    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
    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
    5.7835   -4.4228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5818   -4.4197    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
    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
    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
    9.8449   -0.6204    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
    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
    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
    3.4020   -4.2832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7687   -1.9145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9002   -0.2240    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
    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
   11.4387   -0.0326    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
   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 19  1  0  0  0  0
  1 60  1  0  0  0  0
  2 23  1  0  0  0  0
  2 62  1  0  0  0  0
  3 25  1  0  0  0  0
  3 68  1  0  0  0  0
  4 30  1  0  0  0  0
  4 77  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 32  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 33  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 34  1  0  0  0  0
  9 13  1  0  0  0  0
  9 17  1  0  0  0  0
  9 21  1  0  0  0  0
 10 14  1  0  0  0  0
 10 18  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 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 19  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 22  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 19  1  0  0  0  0
 17 24  2  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 54  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 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 61  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 69  1  0  0  0  0
 28 70  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 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
M  END
> <PUBCHEM_COMPOUND_CID>
5370168

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
689

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDAAAAAGgAACAAADxSggAICAAAAAgCAAgBAAAAAAAAgAAAACAAAAAgAFAIAAAAAUAAEgAAIEAOA4PQPgAAAAAAAAADAAAYAACAAAIAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(17Z)-17-(2,6-dihydroxy-1,5-dimethyl-hexylidene)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,16-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(17Z)-17-(3,7-dihydroxy-6-methylheptan-2-ylidene)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,16-diol

> <PUBCHEM_IUPAC_NAME>
(17Z)-17-(3,7-dihydroxy-6-methylheptan-2-ylidene)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,16-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(17Z)-10,13-dimethyl-17-[6-methyl-3,7-bis(oxidanyl)heptan-2-ylidene]-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,16-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(17Z)-17-(2,6-dihydroxy-1,5-dimethyl-hexylidene)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,16-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O4/c1-16(15-28)5-8-23(30)17(2)25-24(31)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h16,18-24,28-31H,5-15H2,1-4H3/b25-17+

> <PUBCHEM_IUPAC_INCHIKEY>
GEBBIUNJNURARC-KOEQRZSOSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
434.34

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O4

> <PUBCHEM_MOLECULAR_WEIGHT>
434.661

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCC(C(=C1C(CC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)O)C)O)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CCC(/C(=C/1\C(CC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)O)/C)O)CO

> <PUBCHEM_CACTVS_TPSA>
80.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
434.34

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
10

> <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  35  3
19  50  3
23  59  3
25  61  3
29  71  3
5  32  3
6  33  3
7  20  3
8  34  3
9  21  3

$$$$
5314029
  -OEChem-03101714322D

 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

$$$$
5287939
  -OEChem-03101714322D

123126  0     1  0  0  0  0  0999 V2000
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   15.7350    1.3563    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   21.3023    5.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.2808    6.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1458   -0.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2817   -0.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4138   -0.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4099   -1.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3984   -4.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2625   -5.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2586   -6.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.5570    0.5110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3404    0.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4711    1.7813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4527    1.8446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8375    2.4694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2127    1.8542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4842   -1.2179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2825   -1.2148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7457    1.4708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3386    0.7842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7230    3.1981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3163    3.7304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4068    0.1137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5176    4.7699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6420    4.8173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5946    3.9418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9925    5.3879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3993    4.8556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 12 59  1  0  0  0  0
 13 18  1  0  0  0  0
 13 60  1  0  0  0  0
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 14 24  1  6  0  0  0
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 21 23  1  0  0  0  0
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 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
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 25 26  1  0  0  0  0
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 25 83  1  0  0  0  0
 26 27  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
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 29 88  1  0  0  0  0
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 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

$$$$
5284280
  -OEChem-03101714322D

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    4.1388   -0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6490    0.5110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2423    1.0433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4436    2.0828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5681    2.1302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5207    1.2547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -1.2162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -1.9029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -4.0490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4220   -3.9822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9186    2.7008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3253    2.1685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9382    1.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5315    2.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4209    3.8272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3347    2.8375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8135    3.5720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0790    4.0508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0219    4.3963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1464    4.4437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0990    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 62  1  0  0  0  0
  2 24  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 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 18  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 17  1  0  0  0  0
 13 42  1  0  0  0  0
 14 20  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 17  1  0  0  0  0
 16 23  2  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 22  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 25  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
 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 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 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>
5284280

> <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>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAEgAEBIAAQAAQAAEwAAIAQOIyPCPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(7S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-7-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-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/h15,17-18,21-25,29H,6-14,16H2,1-5H3/t18-,21-,22+,23+,24+,25+,26+,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IOIZWEJGGCZDOL-BXLWXSRCSA-N

> <PUBCHEM_XLOGP3_AA>
7.3

> <PUBCHEM_EXACT_MASS>
400.334

> <PUBCHEM_MOLECULAR_FORMULA>
C27H44O2

> <PUBCHEM_MOLECULAR_WEIGHT>
400.647

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2C(CC4=CC(=O)CCC34C)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=CC(=O)CC[C@]34C)O)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>
13  1  5
10  19  5
14  21  6
3  15  5
4  30  6
5  31  5
6  32  6
7  33  6

$$$$
5284271
  -OEChem-03101714322D

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    7.4149   -3.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3931   -1.3308    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -1.8308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -1.3308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.8242   -1.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    0.9244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7587   -0.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -3.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -1.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    1.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9821    1.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9391    2.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9176    2.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2283    3.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2068    3.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5605    3.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -2.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -2.2501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972   -0.9058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1790    0.1058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9901    0.4792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    0.2518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504   -0.4385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -2.2024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.9448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7463   -3.7292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5491   -3.4923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -1.2455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.4161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -3.8760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -3.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    0.6692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7731    0.6692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324   -0.8069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343   -0.7915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0433    0.7966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787   -0.8425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635   -0.2177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388   -0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4103   -3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2085   -3.9019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -1.2162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -1.9029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9901    1.4792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6490    0.5110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2423    1.0433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4220   -3.9822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4436    2.0828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5681    2.1302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5207    1.2547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9186    2.7008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3253    2.1685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9382    1.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5315    2.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4209    3.8272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0219    4.3963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0990    3.5682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  6  0  0  0
  1 59  1  0  0  0  0
 14  2  1  6  0  0  0
  2 62  1  0  0  0  0
  3 23  2  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  6  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 14  1  0  0  0  0
  6 32  1  1  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 33  1  6  0  0  0
  8 13  1  0  0  0  0
  8 18  1  0  0  0  0
  8 20  1  1  0  0  0
  9 15  1  0  0  0  0
  9 19  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
 11 36  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 16  1  0  0  0  0
 13 21  1  0  0  0  0
 13 40  1  1  0  0  0
 14 16  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 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 22  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 25  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  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
 24 26  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  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 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 73  1  0  0  0  0
 29 74  1  0  0  0  0
 30 72  1  0  0  0  0
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5284271

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
644

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDAAAAAGgAACAAADxSggAICAAAAAgAIAIAQAAAAAAAAAAAAAAEAAAAAEBIAAAAAQAAEAAAAAAGI7PTPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-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-one

> <PUBCHEM_IUPAC_NAME>
(5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-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-one

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h16-18,20-25,29-30H,6-15H2,1-5H3/t17-,18+,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HHVQPBXBALLUDF-QORHGLQKSA-N

> <PUBCHEM_XLOGP3_AA>
6.3

> <PUBCHEM_EXACT_MASS>
418.345

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O3

> <PUBCHEM_MOLECULAR_WEIGHT>
418.662

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(C(CC3C2C(CC4C3(CCC(=O)C4)C)O)O)C

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

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  1  6
13  40  5
19  25  6
14  2  6
4  17  5
5  31  6
6  32  5
7  33  6
8  20  5
9  34  6

$$$$
5284267
  -OEChem-03101714322D

 74 77  0     1  0  0  0  0  0999 V2000
    7.4149   -3.5293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5390    4.0214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.4978    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -1.4978    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -1.9978    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -1.4978    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393   -0.1931    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    0.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -1.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -2.0047    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6610   -0.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229   -0.9978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -3.0394    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6500    0.7574    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931    0.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -3.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -3.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -1.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587   -1.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    0.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9821    1.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -1.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -3.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -3.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9391    1.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9176    2.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2283    3.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1788    2.7602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2778    3.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -2.3431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -2.4172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972   -1.0728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1790   -0.0612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    0.4771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    0.4771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -2.3695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -2.1118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    0.0848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504   -0.6055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -1.4126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.5831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5491   -3.6593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0433    0.6296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    0.5022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.1222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    0.5022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -4.0431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -4.0400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324   -0.9740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343   -0.9586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787   -1.0095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635   -0.3847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388   -0.9999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6490    0.3440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2423    0.8763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4436    1.9158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5681    1.9632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5207    1.0876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -1.3833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -2.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -4.2160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4220   -4.1493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9186    2.5338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3253    2.0015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9382    1.5007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5315    2.0330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9862    2.1709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7681    2.5676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3714    3.3496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4704    3.9709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6885    3.5742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0852    2.7922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1456    4.1493    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 25  2  0  0  0  0
  3 28  1  0  0  0  0
  3 74  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 19  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 18  1  0  0  0  0
 14 43  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  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 24  2  0  0  0  0
 18 48  1  0  0  0  0
 18 49  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
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 26  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 25  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 24 25  1  0  0  0  0
 24 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 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
 29 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>
5284267

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
709

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAAD1SggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAEgAEBIAAQAAQAAEwAAIAQOIyPCPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H44O3/c1-17(7-6-12-25(2,3)30)20-8-9-21-24-22(11-14-27(20,21)5)26(4)13-10-19(28)15-18(26)16-23(24)29/h15,17,20-24,29-30H,6-14,16H2,1-5H3/t17-,20-,21+,22+,23-,24+,26+,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
POUKDTOWHPHYQU-HENOKILYSA-N

> <PUBCHEM_XLOGP3_AA>
5.6

> <PUBCHEM_EXACT_MASS>
416.329

> <PUBCHEM_MOLECULAR_FORMULA>
C27H44O3

> <PUBCHEM_MOLECULAR_WEIGHT>
416.646

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCCC(C)(C)O)C1CCC2C1(CCC3C2C(CC4=CC(=O)CCC34C)O)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]2[C@@H](CC4=CC(=O)CC[C@]34C)O)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>
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>
14  1  6
11  20  5
15  22  6
4  16  5
5  31  6
6  32  5
7  33  6
8  34  6

$$$$
5284243
  -OEChem-03101714322D

 76 79  0     1  0  0  0  0  0999 V2000
    7.0628    0.8990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9506   -3.6324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -3.6533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0532    4.1245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4104    2.4297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -0.6010    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -1.6010    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -2.1010    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -1.6010    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2868   -2.1078    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -0.2962    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.1010    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1968   -0.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -3.1494    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750   -1.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -3.1425    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4586   -1.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -1.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    0.6543    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3433   -3.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -1.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -2.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -3.1566    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1642    0.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5179    1.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    1.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    2.9678    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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   12.7425    3.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2820   -3.9994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9195   -0.6862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9288    1.0190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    0.3990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783    1.2436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -4.1751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -4.1720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -1.1126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993   -0.4878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -1.1030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -1.4864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -2.1730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -3.7766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5259    1.2090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9578   -4.2524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848    0.2409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    0.7732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    1.8127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    1.8601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    0.9845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0608    2.2725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8674    1.5558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9323    2.7925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5577    4.1261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6821    4.1736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6347    3.2980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6599    4.2524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  6  0  0  0
  1 62  1  0  0  0  0
 16  2  1  6  0  0  0
  2 63  1  0  0  0  0
 25  3  1  6  0  0  0
  3 69  1  0  0  0  0
  4 32  1  0  0  0  0
  4 76  1  0  0  0  0
  5 32  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 20  1  1  0  0  0
  7  8  1  0  0  0  0
  7 15  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 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 35  1  6  0  0  0
 10 14  1  0  0  0  0
 10 19  1  0  0  0  0
 10 23  1  1  0  0  0
 11 17  1  0  0  0  0
 11 21  1  0  0  0  0
 11 36  1  6  0  0  0
 12 13  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 18  1  0  0  0  0
 14 22  1  0  0  0  0
 14 40  1  6  0  0  0
 15 17  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 18  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  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 26  1  0  0  0  0
 21 27  1  6  0  0  0
 21 53  1  0  0  0  0
 22 25  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 24 25  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
 26 28  1  0  0  0  0
 26 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  2  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
 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
M  END
> <PUBCHEM_COMPOUND_CID>
5284243

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
736

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDAAAAAGgAACAAADxSggAICCAAAAgCIACDSCAAAAAAgAAAICAEAAAgAEAIAAQAAQAAEwAAIAAOA4PQPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E,6R)-2-methyl-6-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-3-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(E,6R)-2-methyl-6-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-heptenoic acid

> <PUBCHEM_IUPAC_NAME>
(E,6R)-2-methyl-6-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-3-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E,6R)-6-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3,7,12-tris(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-hept-3-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E,6R)-2-methyl-6-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-3-enoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H44O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h5,7,15-24,28-30H,6,8-14H2,1-4H3,(H,31,32)/b7-5+/t15-,16?,17-,18-,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QSXDPPCWQOXDPP-XUEHYCCOSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
448.319

> <PUBCHEM_MOLECULAR_FORMULA>
C27H44O5

> <PUBCHEM_MOLECULAR_WEIGHT>
448.644

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CC=CC(C)C(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C

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

> <PUBCHEM_CACTVS_TPSA>
98

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
448.319

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
11

> <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>
12  1  6
10  23  5
11  36  6
14  40  6
16  2  6
21  27  6
25  3  6
30  72  3
6  20  5
7  33  6
8  34  5
9  35  6

$$$$
5284237
  -OEChem-03101714322D

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    8.5179    1.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -3.3412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    2.4307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    1.8984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8674    1.5558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5577    4.1261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6821    4.1736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6347    3.2980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6599    4.2524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  6  0  0  0
  1 62  1  0  0  0  0
 16  2  1  6  0  0  0
  2 65  1  0  0  0  0
 25  3  1  6  0  0  0
  3 69  1  0  0  0  0
  4 32  1  0  0  0  0
  4 76  1  0  0  0  0
  5 32  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 20  1  1  0  0  0
  7  8  1  0  0  0  0
  7 15  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 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 35  1  6  0  0  0
 10 14  1  0  0  0  0
 10 19  1  0  0  0  0
 10 23  1  1  0  0  0
 11 17  1  0  0  0  0
 11 21  1  0  0  0  0
 11 36  1  6  0  0  0
 12 13  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 18  1  0  0  0  0
 14 22  1  0  0  0  0
 14 40  1  1  0  0  0
 15 17  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 18  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  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 26  1  0  0  0  0
 21 27  1  6  0  0  0
 21 53  1  0  0  0  0
 22 25  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 24 25  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
 26 28  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  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 70  1  0  0  0  0
 28 71  1  0  0  0  0
 29 30  2  0  0  0  0
 29 72  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  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
M  END
> <PUBCHEM_COMPOUND_CID>
5284237

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
748

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDAAAAAGgAACAAADxSggAICCAAAAgCIAiDSCAAAAAAgAAAACAEAAEgAFAIAAQAAUAAEgAAIEYOA4PQPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E,6R)-2-methyl-6-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(E,6R)-2-methyl-6-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-heptenoic acid

> <PUBCHEM_IUPAC_NAME>
(E,6R)-2-methyl-6-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E,6R)-6-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3,7,12-tris(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-hept-2-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E,6R)-2-methyl-6-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H44O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h7,15,17-24,28-30H,5-6,8-14H2,1-4H3,(H,31,32)/b16-7+/t15-,17+,18-,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VXQOOUCCLSSSSV-JUXNRBFSSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
448.319

> <PUBCHEM_MOLECULAR_FORMULA>
C27H44O5

> <PUBCHEM_MOLECULAR_WEIGHT>
448.644

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCC=C(C)C(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C

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

> <PUBCHEM_CACTVS_TPSA>
98

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
448.319

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
11

> <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>
12  1  6
10  23  5
11  36  6
14  40  5
16  2  6
21  27  6
25  3  6
6  20  5
7  33  6
8  34  5
9  35  6

$$$$
5283637
  -OEChem-03101714322D

 77 80  0     1  0  0  0  0  0999 V2000
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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
    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
    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
   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
  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  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

$$$$
5283632
  -OEChem-03101714322D

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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

$$$$
5013207
  -OEChem-03101714322D

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 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
 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>
5013207

> <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>
[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] octadecanoate

> <PUBCHEM_IUPAC_CAS_NAME>
octadecanoic 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] octadecanoate

> <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] octadecanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
stearic 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/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

> <PUBCHEM_IUPAC_INCHIKEY>
XHRPOTDGOASDJS-UHFFFAOYSA-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)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(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>
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

$$$$
4995300
  -OEChem-03101714322D

 73 76  0     1  0  0  0  0  0999 V2000
    5.6489   -4.0372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.0321    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3931   -0.9679    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5271   -1.4679    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6610   -0.9679    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.3393    0.3368    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5271    0.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -1.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -1.4748    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6610    0.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229   -0.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -2.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    1.2873    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3931    1.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -2.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -3.0372    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8242   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587   -0.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    1.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9821    2.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -1.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -3.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9391    2.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9176    2.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2283    3.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2068    3.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5605    4.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4587   -1.5844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0664   -1.7738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1980   -0.6579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9518    0.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.8396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.5819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    0.6147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504   -0.0756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.8827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.0532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -3.0898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -2.3939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0433    1.1595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.0321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.6521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.0321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1087   -3.3482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324   -0.4440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343   -0.4287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787   -0.4796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.1452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388   -0.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6490    0.8739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2423    1.4062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4436    2.4457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5681    2.4931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5207    1.6176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -0.8534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -1.5400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.6861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1871   -4.3451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9186    3.0637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3253    2.5314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9382    2.0306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5315    2.5629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4209    4.1901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0219    4.7592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1464    4.8066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0990    3.9310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3347    3.2003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8135    3.9349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0790    4.4137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 62  1  0  0  0  0
  2 24  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  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  0  0  0  0
  6 10  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 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 18  1  0  0  0  0
 10 19  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 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  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 17  1  0  0  0  0
 16 23  2  0  0  0  0
 17 48  1  0  0  0  0
 18 22  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 25  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
 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 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 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  END
> <PUBCHEM_COMPOUND_CID>
4995300

> <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>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAEgAFBIAAQAAUAAEgAAIEQOIyPCPgAAAAAAAAADAAAYAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
17-(1,5-dimethylhexyl)-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
17-(1,5-dimethylhexyl)-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(29)24-15-19(28)11-13-27(24,5)23(20)12-14-26(21,22)4/h15,17-18,20-23,25,29H,6-14,16H2,1-5H3

> <PUBCHEM_IUPAC_INCHIKEY>
VUCDSTCRVYGRSG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
7.2

> <PUBCHEM_EXACT_MASS>
400.334

> <PUBCHEM_MOLECULAR_FORMULA>
C27H44O2

> <PUBCHEM_MOLECULAR_WEIGHT>
400.647

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC(C4=CC(=O)CCC34C)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC(C4=CC(=O)CCC34C)O)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>
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>
17  1  3
10  19  3
14  21  3
3  15  3
4  9  3
5  13  3
6  11  3
7  12  3

$$$$
4466036
  -OEChem-03101714322D

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  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
   20.3834   -2.1074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   19.5173   -1.6074    0.0000 C   0  0  3  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  3  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  3  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  3  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
   21.3150   -2.2240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9227   -2.4133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0543   -1.2974    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
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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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    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
  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
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  5  6  1  0  0  0  0
  5 13  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 80  1  0  0  0  0
 25 81  1  0  0  0  0
 26 27  1  0  0  0  0
 26 82  1  0  0  0  0
 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>
4466036

> <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>
[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] hexadecanoate

> <PUBCHEM_IUPAC_CAS_NAME>
hexadecanoic 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] hexadecanoate

> <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] hexadecanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
palmitic 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/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

> <PUBCHEM_IUPAC_INCHIKEY>
BBJQPKLGPMQWBU-UHFFFAOYSA-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)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(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>
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

$$$$
4377251
  -OEChem-03101714322D

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  3  0  0  0  0  0  0  0  0  0
   17.7853   -1.6074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.9193   -2.1074    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
   18.7315   -0.3027    0.0000 C   0  0  3  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  3  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  3  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  3  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
   19.3063    1.4558    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
   13.2585   -4.0131    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
   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
   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
   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
  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 42  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 43  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 44  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 45  1  0  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  0  0  0  0
 10 12  1  0  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
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 11 51  1  0  0  0  0
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 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  0  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 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  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>
4377251

> <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>
[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] dodecanoate

> <PUBCHEM_IUPAC_CAS_NAME>
dodecanoic 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] dodecanoate

> <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] dodecanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
lauric 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/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

> <PUBCHEM_IUPAC_INCHIKEY>
RMLFYKFCGMSLTB-UHFFFAOYSA-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)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(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>
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  56  3
23  72  3
3  15  3
4  42  3
5  43  3
6  44  3
7  45  3
9  19  3

$$$$
4225619
  -OEChem-03101714322D

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
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    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
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  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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 22 25  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

$$$$
4064452
  -OEChem-03101714322D

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    6.3359   -2.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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   14.1190   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8461    0.6478    0.0000 C   0  0  3  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
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    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  3  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
   12.6548   -2.2240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3425    4.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   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
    3.3317   -4.1198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 23  1  0  0  0  0
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 33 86  1  0  0  0  0
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 35 90  1  0  0  0  0
 35 91  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4064452

> <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>
[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] hexanoate

> <PUBCHEM_IUPAC_CAS_NAME>
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] 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] hexanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
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/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

> <PUBCHEM_IUPAC_INCHIKEY>
FPBODWXATDKICU-UHFFFAOYSA-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)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(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>
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

$$$$
3647021
  -OEChem-03101714322D

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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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 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>
3647021

> <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>
[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] octanoate

> <PUBCHEM_IUPAC_CAS_NAME>
octanoic 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] octanoate

> <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] octanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
caprylic 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/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

> <PUBCHEM_IUPAC_INCHIKEY>
SKLBBRQPVZDTNM-UHFFFAOYSA-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)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(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>
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

$$$$
3467035
  -OEChem-03101714322D

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 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>
3467035

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
678

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICAAAABACIAqBSAAAAAAAgAAAACAEAAEgAABIAAQAAAAAEwAAIAQOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
17-(1,5-dimethylhexyl)-3-methoxy-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/C28H46O2/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(30-6)16-20(27)17-25(26)29/h17-19,21-24,26H,7-16H2,1-6H3

> <PUBCHEM_IUPAC_INCHIKEY>
YLJFYUPNPBFGPI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
8

> <PUBCHEM_EXACT_MASS>
414.35

> <PUBCHEM_MOLECULAR_FORMULA>
C28H46O2

> <PUBCHEM_MOLECULAR_WEIGHT>
414.674

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2C(=O)C=C4C3(CCC(C4)OC)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>
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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  18  3
13  24  3
23  2  3
3  14  3
4  9  3
5  16  3
6  12  3
7  11  3

$$$$
3084097
  -OEChem-03101714322D

 82 85  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
    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   -0.1074    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
    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
    7.0789   -3.1489    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
    6.1808   -3.6767    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
    7.9288    0.3926    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
    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  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
    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
    5.2820   -4.0059    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
    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
    9.9195   -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
    5.7835   -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
    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
    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
    9.3783    1.2371    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
   12.3210    1.5493    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
   11.5949    0.9388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3525    0.6912    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
 21  1  1  1  0  0  0
  1 69  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  1  0  0  0
  3  4  1  0  0  0  0
  3 11  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  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 33  1  6  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  6 19  1  1  0  0  0
  7 13  1  0  0  0  0
  7 17  1  0  0  0  0
  7 34  1  6  0  0  0
  8 10  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 14  1  0  0  0  0
  9 18  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 13  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  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 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 23  1  6  0  0  0
 17 53  1  0  0  0  0
 18 21  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 21  1  0  0  0  0
 20 59  1  0  0  0  0
 20 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 64  1  0  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 25 24  1  1  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 70  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 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 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
M  END
> <PUBCHEM_COMPOUND_CID>
3084097

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
583

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDAAAAAGgAACAAADxSggAICAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAEAIAAAAAQAAEAAAAAAGAwPAPgAAAAAAAAADAAAYAACAAAQAACAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H52O/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/h19-27,30H,7-18H2,1-6H3/t20-,21+,22?,23+,24+,25-,26+,27+,28+,29-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LGJMUZUPVCAVPU-ANOYILKDSA-N

> <PUBCHEM_XLOGP3_AA>
10.2

> <PUBCHEM_EXACT_MASS>
416.402

> <PUBCHEM_MOLECULAR_FORMULA>
C29H52O

> <PUBCHEM_MOLECULAR_WEIGHT>
416.734

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(CCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)C(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
416.402

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
21  1  5
17  23  6
2  16  5
25  24  5
3  31  6
4  32  5
5  33  6
6  19  5
7  34  6
9  37  3

$$$$
3081958
  -OEChem-03101714322D

 74 77  0     1  0  0  0  0  0999 V2000
    6.5271    1.1692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4149   -3.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.3308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -1.3308    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -1.8308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -1.3308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393   -0.0261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    0.1692    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393   -1.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -1.8376    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.5207    1.2547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -1.2162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -1.9029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -4.0490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4220   -3.9822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9186    2.7008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3253    2.1685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9382    1.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5315    2.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  9  1  1  6  0  0  0
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 14  2  1  6  0  0  0
  2 63  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
  5 31  1  6  0  0  0
  6  7  1  0  0  0  0
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  6 32  1  1  0  0  0
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 10 37  1  0  0  0  0
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 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
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 15 22  1  6  0  0  0
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 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 18  1  0  0  0  0
 17 24  2  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 23  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 26  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  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 25  1  0  0  0  0
 23 60  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 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 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
M  END
> <PUBCHEM_COMPOUND_CID>
3081958

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
696

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAEgAEBIAAQAAQAAEwAAIAQOI6PSPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H44O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h13,16-17,20-25,29-30H,6-12,14-15H2,1-5H3/t17-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UQPYXHJTHPHOMM-NIBOIBLTSA-N

> <PUBCHEM_XLOGP3_AA>
6

> <PUBCHEM_EXACT_MASS>
416.329

> <PUBCHEM_MOLECULAR_FORMULA>
C27H44O3

> <PUBCHEM_MOLECULAR_WEIGHT>
416.646

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(C(CC3C2C(CC4=CC(=O)CCC34C)O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](CC4=CC(=O)CC[C@]34C)O)O)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>
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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
9  1  6
11  20  5
15  22  6
14  2  6
4  16  5
5  31  6
6  32  5
7  33  6
8  34  6

$$$$
3081553
  -OEChem-03101714322D

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    9.8846    5.1857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4951    3.3541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2625    3.8829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8581    3.1946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 45108  1  0  0  0  0
 46109  1  0  0  0  0
 46110  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3081553

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
993

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+OABAAAAAAAAAAAAAAAAAAYAAAAA0YIEAAAAAAGCAAAAAHgQQCAAADxTlwAaCAABABgiAAiBCAAAAAAAgABAACIAAAAgDEAIggQADQAAH0AArAAPw0PAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3S,4S,5S,6R)-2-(aminomethyl)-6-[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]hexylsulfanyl]tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3S,4S,5S,6R)-2-(aminomethyl)-6-[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]hexylthio]oxane-3,4,5-triol

> <PUBCHEM_IUPAC_NAME>
(2R,3S,4S,5S,6R)-2-(aminomethyl)-6-[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]hexylsulfanyl]oxane-3,4,5-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3S,4S,5S,6R)-2-(aminomethyl)-6-[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]hexylsulfanyl]oxane-3,4,5-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3S,4S,5S,6R)-2-(aminomethyl)-6-[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]hexylthio]tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C39H69NO5S/c1-25(2)11-10-12-26(3)30-15-16-31-29-14-13-27-23-28(17-19-38(27,4)32(29)18-20-39(30,31)5)44-21-8-6-7-9-22-46-37-36(43)35(42)34(41)33(24-40)45-37/h13,25-26,28-37,41-43H,6-12,14-24,40H2,1-5H3/t26-,28+,29+,30-,31+,32+,33-,34-,35+,36+,37-,38+,39-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SQGBPXZJXZCRMK-LFMDNDDKSA-N

> <PUBCHEM_XLOGP3_AA>
8.8

> <PUBCHEM_EXACT_MASS>
663.49

> <PUBCHEM_MOLECULAR_FORMULA>
C39H69NO5S

> <PUBCHEM_MOLECULAR_WEIGHT>
664.043

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OCCCCCCSC5C(C(C(C(O5)CN)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)OCCCCCCS[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CN)O)O)O)C)C

> <PUBCHEM_CACTVS_TPSA>
131

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
663.49

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
46

> <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>
41  1  6
10  48  6
11  49  5
12  50  5
14  24  6
19  29  5
28  2  6
42  4  5
44  46  5
43  5  5
45  6  6
8  20  6
9  47  5

$$$$
3081084
  -OEChem-03101714322D

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    3.2075   -1.4864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -2.1730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848    0.2409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    0.7732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -3.7766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    1.8127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    1.8601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    0.9845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9578   -4.2524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    2.4307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    1.8984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4739    1.3976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0672    1.9299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9323    2.7925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5577    4.1261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6821    4.1736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6347    3.2980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6599    4.2524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 15  1  1  6  0  0  0
  1 65  1  0  0  0  0
 25  2  1  1  0  0  0
  2 68  1  0  0  0  0
  3 31  1  0  0  0  0
  3 75  1  0  0  0  0
  4 31  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
 16 24  1  0  0  0  0
 16 26  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 20  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  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
 21 52  1  0  0  0  0
 21 53  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 27  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
 26 62  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 66  1  0  0  0  0
 27 67  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 31  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>
3081084

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
716

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICCAAAAgCIAiDSCAAAAAAgAAAACAEAAAgAFBIAAQAAUAAEwAAIEAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6R)-6-[(3S,7S,8S,9S,10R,13R,14S,17R)-3,7-dihydroxy-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,7S,8S,9S,10R,13R,14S,17R)-3,7-dihydroxy-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,7S,8S,9S,10R,13R,14S,17R)-3,7-dihydroxy-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,7S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3,7-bis(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,7S,8S,9S,10R,13R,14S,17R)-3,7-dihydroxy-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/C27H44O4/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/h15-17,19-24,28-29H,5-14H2,1-4H3,(H,30,31)/t16-,17?,19+,20-,21+,22+,23-,24+,26+,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GYJSAWZGYQXRBS-GRJZKGIBSA-N

> <PUBCHEM_XLOGP3_AA>
6

> <PUBCHEM_EXACT_MASS>
432.324

> <PUBCHEM_MOLECULAR_FORMULA>
C27H44O4

> <PUBCHEM_MOLECULAR_WEIGHT>
432.645

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCCC(C)C(=O)O)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)O)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]2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C

> <PUBCHEM_CACTVS_TPSA>
77.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
432.324

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
15  1  6
11  21  5
16  26  6
25  2  5
29  71  3
5  17  5
6  32  6
7  33  5
8  34  6
9  35  6

$$$$
2796706
  -OEChem-03101714322D

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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  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
    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
    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  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  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>
2796706

> <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-(1,5-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-(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] acetate

> <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] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic 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/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-QOSFTUCOSA-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(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>
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  46  3
3  15  5
4  32  3
5  33  3
6  34  3
7  35  3
9  19  5

$$$$
2723897
  -OEChem-03101714322D

 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  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
    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

$$$$
2723614
  -OEChem-03101714322D

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
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   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
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   17.7314    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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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
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 22 25  1  0  0  0  0
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 22 68  1  0  0  0  0
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 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
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 26 76  1  0  0  0  0
 27 30  1  0  0  0  0
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 28 29  1  0  0  0  0
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 36 95  1  0  0  0  0
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 37 97  1  0  0  0  0
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 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

$$$$
2723613
  -OEChem-03101714322D

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   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
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    4.6038   -2.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9510   -1.7306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   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

$$$$
635429
  -OEChem-03101714322D

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    6.8902    1.3041    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.8002    1.8110    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.6662    1.3110    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.8941   -0.0473    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.5322    1.8110    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    5.9071    1.6291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2927    0.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8002    2.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5762   -0.9954    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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   10.4262    1.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3323    1.7901    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    4.5961   -1.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2781   -2.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9136    3.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4103    4.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2980   -2.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9801   -3.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6422   -4.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8317    1.9213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3371    2.1210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2809   -0.1388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5882    3.3936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0216    0.8065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6849   -2.2488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5696   -2.8243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8768   -2.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1775   -4.4489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0526   -4.5030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1068   -3.6279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3924   -3.6108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1232   -4.0952    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 23  1  0  0  0  0
  2 28  1  0  0  0  0
  3 21  1  0  0  0  0
  3 67  1  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  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  9  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 17  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  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 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 18  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 24  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 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 21  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 58  1  0  0  0  0
 22 23  1  0  0  0  0
 22 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 62  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 26 29  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 70  1  0  0  0  0
 28 71  1  0  0  0  0
 29 30  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  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>
635429

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
725

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IABgAAAAAAAAAAAAAAAAAaIAAAAwYIAAAAAAAGDAAAAAGgQACAAADxSkwAKCAAAAAgiAAiBCAAAAAQAgABAACAAAAAgAEAIgAQAAQAAEwAAoAAOAwPAPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
17-(1,5-dimethylhexyl)-10,13-dimethyl-spiro[1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dithiolane]-2-ol

> <PUBCHEM_IUPAC_CAS_NAME>
10,13-dimethyl-17-(6-methylheptan-2-yl)-2-spiro[1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dithiolane]ol

> <PUBCHEM_IUPAC_NAME>
10,13-dimethyl-17-(6-methylheptan-2-yl)spiro[1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dithiolane]-2-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
10,13-dimethyl-17-(6-methylheptan-2-yl)spiro[1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dithiolane]-2-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
17-(1,5-dimethylhexyl)-10,13-dimethyl-spiro[1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dithiolane]-2-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H48OS2/c1-19(2)7-6-8-20(3)23-11-12-24-22-10-9-21-17-29(31-15-16-32-29)26(30)18-28(21,5)25(22)13-14-27(23,24)4/h17,19-20,22-26,30H,6-16,18H2,1-5H3

> <PUBCHEM_IUPAC_INCHIKEY>
JOQYUBUWLLORCT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
9.3

> <PUBCHEM_EXACT_MASS>
476.315

> <PUBCHEM_MOLECULAR_FORMULA>
C29H48OS2

> <PUBCHEM_MOLECULAR_WEIGHT>
476.822

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4=CC5(C(CC34C)O)SCCS5)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4=CC5(C(CC34C)O)SCCS5)C

> <PUBCHEM_CACTVS_TPSA>
70.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
476.315

> <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>
15  25  3
21  3  3
4  16  3
5  11  3
6  14  3
7  12  3
8  13  3
9  20  3

$$$$
557431
  -OEChem-03101714322D

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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
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   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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    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
    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
    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
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    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
    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
    4.3457   -4.3256    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
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  1 23  1  0  0  0  0
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  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
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  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
 12 42  1  0  0  0  0
 13 19  1  0  0  0  0
 13 22  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 16  1  0  0  0  0
 15 21  2  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 20  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 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
 22 59  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 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
 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>
557431

> <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>
AAADcfB4AABAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGAQAAAAADwCEQACCAAAAAASAAiBCAAAAAAAgAAAACAAAAAgAAAIAAQAAAAAAgAAIAAMAgMAPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <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]phenanthrene-3-thiol

> <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]phenanthrene-3-thiol

> <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]phenanthrene-3-thiol

> <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]phenanthrene-3-thiol

> <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]phenanthrene-3-thiol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46S/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/h17-19,21-25,28H,6-16H2,1-5H3

> <PUBCHEM_IUPAC_INCHIKEY>
FAODDNXUWZRRDC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
9.6

> <PUBCHEM_EXACT_MASS>
402.332

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46S

> <PUBCHEM_MOLECULAR_WEIGHT>
402.725

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4=CC(CCC34C)S)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4=CC(CCC34C)S)C

> <PUBCHEM_CACTVS_TPSA>
1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
402.332

> <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>
23  1  3
13  22  3
2  14  3
3  9  3
4  12  3
5  10  3
6  11  3
8  18  3

$$$$
541335
  -OEChem-03101714322D

 80 83  0     1  0  0  0  0  0999 V2000
   13.3175    1.2665    0.0000 S   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  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  3  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
   12.4571    1.4215    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
   13.9242    1.3943    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
    1.6921   -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 27  1  0  0  0  0
  1 71  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 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
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 70  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>
541335

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
729

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MABAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgQAAAAADxSkwAKCCAAABASIAiDSCAAAAAAgAAAACAAAAAgAAAIAAQACAAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[17-(1,5-dimethyl-4-sulfanyl-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-(5-mercapto-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>
[10,13-dimethyl-17-(6-methyl-5-sulfanylheptan-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-methyl-5-sulfanyl-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-(4-mercapto-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/C29H48O2S/c1-18(2)27(32)12-7-19(3)24-10-11-25-23-9-8-21-17-22(31-20(4)30)13-15-28(21,5)26(23)14-16-29(24,25)6/h8,18-19,22-27,32H,7,9-17H2,1-6H3

> <PUBCHEM_IUPAC_INCHIKEY>
RLKFJHLFHKCTEW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
8.6

> <PUBCHEM_EXACT_MASS>
460.338

> <PUBCHEM_MOLECULAR_FORMULA>
C29H48O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
460.761

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

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

> <PUBCHEM_CACTVS_TPSA>
27.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
460.338

> <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>
27  1  3
10  20  3
15  25  3
24  2  3
4  16  3
5  11  3
6  14  3
7  12  3
8  13  3

$$$$
521143
  -OEChem-03101714322D

 76 79  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
    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
    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
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   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
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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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 14 22  1  0  0  0  0
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 15 46  1  0  0  0  0
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 19 52  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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 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 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>
521143

> <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>
[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] formate

> <PUBCHEM_IUPAC_CAS_NAME>
formic 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] formate

> <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] methanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
formic 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/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

> <PUBCHEM_IUPAC_INCHIKEY>
YEYCQJVCAMFWCO-UHFFFAOYSA-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>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(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>
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

$$$$
457801
  -OEChem-03101714322D

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 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
 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
 25 24  1  1  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 27  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 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 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
M  END
> <PUBCHEM_COMPOUND_CID>
457801

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
634

> <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-ethyl-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-ethyl-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-ethyl-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)-17-[(2R,5S)-5-ethyl-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,13R,14S,17R)-17-[(1R,4S)-4-ethyl-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/C29H50O/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/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21+,23+,24+,25-,26+,27+,28+,29-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KZJWDPNRJALLNS-FBZNIEFRSA-N

> <PUBCHEM_XLOGP3_AA>
9.3

> <PUBCHEM_EXACT_MASS>
414.386

> <PUBCHEM_MOLECULAR_FORMULA>
C29H50O

> <PUBCHEM_MOLECULAR_WEIGHT>
414.718

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@@H](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>
414.386

> <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  5
13  23  6
2  14  5
25  24  5
3  31  6
4  32  5
5  33  6
6  34  6
8  18  5

$$$$
440371
  -OEChem-03101714322D

 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
    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   -2.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -1.6074    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
    8.8750   -1.9122    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
    5.2787   -3.1559    0.0000 C   0  0  1  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
    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
    6.1808   -3.6767    0.0000 C   0  0  0  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
    4.3599   -1.5502    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  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
   12.1212    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
    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
    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
    5.2820   -4.0059    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
    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
    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
    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
    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
   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
   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
   10.6347    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 66  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  1  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 30  1  6  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  4 31  1  6  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 17  1  0  0  0  0
  5 19  1  1  0  0  0
  6  7  2  0  0  0  0
  6 13  1  0  0  0  0
  7 12  1  0  0  0  0
  8 12  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 15  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 15  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
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 20  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 21  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
 19 55  1  0  0  0  0
 20 21  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 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 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 72  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
 29 75  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
440371

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
672

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwQIAAAAAAAEDAAAAAGgAACAAADxSggAICAAAAAgCAAgBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEgAAIAAOAwPAPgAAAAAAAAABAAAIAACAAAQAACAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,5S,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methyleneheptan-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,5S,10S,13R,14R,17R)-17-[(1R)-4-isopropyl-1-methyl-pent-4-enyl]-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-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/h18,20-22,24-25,29H,3,7-17H2,1-2,4-6H3/t20-,21+,22+,24-,25+,27+,28-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SLQKYSPHBZMASJ-QKPORZECSA-N

> <PUBCHEM_XLOGP3_AA>
8.1

> <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(CCC3=C2CCC4C3(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(CCC3=C2CC[C@@H]4[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>
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  16  5
3  30  6
4  31  6
5  19  5

$$$$
313252
  -OEChem-03101714322D

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  3  0  0  0  0  0  0  0  0  0
   19.5173   -1.6074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   18.6513   -2.1074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   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
   16.8753   -2.1143    0.0000 C   0  0  3  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  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
   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
   19.5830   -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
   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
   16.8878   -0.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2630   -1.1095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   16.3328   -4.1785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7889   -4.1296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   24.9377    3.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1462    4.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2707    4.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8608   -4.1029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0003   -2.6496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    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 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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  5  6  1  0  0  0  0
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  6  9  1  0  0  0  0
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  8 49  1  0  0  0  0
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 17 21  1  0  0  0  0
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 20 23  1  0  0  0  0
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 22 25  1  0  0  0  0
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 22 73  1  0  0  0  0
 23 74  1  0  0  0  0
 24 75  1  0  0  0  0
 24 76  1  0  0  0  0
 24 77  1  0  0  0  0
 25 26  1  0  0  0  0
 25 78  1  0  0  0  0
 25 79  1  0  0  0  0
 26 27  1  0  0  0  0
 26 80  1  0  0  0  0
 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
 30 85  1  0  0  0  0
 30 86  1  0  0  0  0
 30 90  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 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
 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

$$$$
300145
  -OEChem-03101714322D

 89 92  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
   10.8572   -0.6074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.8572   -1.6074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.9911   -2.1074    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
   11.8034   -0.3027    0.0000 C   0  0  3  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  3  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
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    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
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    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
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   14.8850    3.5506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   16.2776    3.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 16 20  1  0  0  0  0
 16 52  1  0  0  0  0
 16 53  1  0  0  0  0
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 30 78  1  0  0  0  0
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 31 83  1  0  0  0  0
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 32 85  1  0  0  0  0
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 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>
300145

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
676

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8IAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICAAAABACAAiBCAAAAAAAgAAAACAAAAAgAAAIAAQACAAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
10,13-dimethyl-3-(3-methylbutoxy)-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>
10,13-dimethyl-3-(3-methylbutoxy)-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>
10,13-dimethyl-3-(3-methylbutoxy)-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-isoamoxy-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/C32H56O/c1-22(2)9-8-10-24(5)28-13-14-29-27-12-11-25-21-26(33-20-17-23(3)4)15-18-31(25,6)30(27)16-19-32(28,29)7/h11,22-24,26-30H,8-10,12-21H2,1-7H3

> <PUBCHEM_IUPAC_INCHIKEY>
ANAJYEZUWQRKRT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
10.8

> <PUBCHEM_EXACT_MASS>
456.433

> <PUBCHEM_MOLECULAR_FORMULA>
C32H56O

> <PUBCHEM_MOLECULAR_WEIGHT>
456.799

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

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

> <PUBCHEM_CACTVS_TPSA>
9.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
456.433

> <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>
22  1  3
13  23  3
2  14  3
3  9  3
4  12  3
5  10  3
6  11  3
8  18  3

$$$$
271605
  -OEChem-03101714322D

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    2.8572   -2.4816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4164    1.9162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6345    1.5195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0312    0.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5863    1.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4841    1.5533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0773    2.0856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5220   -3.9113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7536    3.7432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1603    3.2109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1531    4.4361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  9  1  0  0  0  0
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  7 78  1  0  0  0  0
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 14 22  2  0  0  0  0
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 16 41  1  0  0  0  0
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 33 74  1  0  0  0  0
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 34 76  1  0  0  0  0
 34 77  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
271605

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
869

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAAD1SggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAEgBFBIAAQAAUAAEgAAJEQPK7PTPgAAAAAAAAADAAAYAADCAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,3,14-trihydroxy-10,13-dimethyl-17-(1,2,5-trihydroxy-1,5-dimethyl-hexyl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
10,13-dimethyl-17-[6-methyl-2,3,6-tris(oxidanyl)heptan-2-yl]-2,3,14-tris(oxidanyl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,3,14-trihydroxy-10,13-dimethyl-17-(1,2,5-trihydroxy-1,5-dimethyl-hexyl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3

> <PUBCHEM_IUPAC_INCHIKEY>
NKDFYOWSKOHCCO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.5

> <PUBCHEM_EXACT_MASS>
480.309

> <PUBCHEM_MOLECULAR_FORMULA>
C27H44O7

> <PUBCHEM_MOLECULAR_WEIGHT>
480.642

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(=CC(=O)C4C3(CC(C(C4)O)O)C)C1(CCC2C(C)(C(CCC(C)(C)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC12CCC3C(=CC(=O)C4C3(CC(C(C4)O)O)C)C1(CCC2C(C)(C(CCC(C)(C)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
138

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
480.309

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
9  1  3
10  16  3
11  17  3
12  24  3
18  25  3
19  2  3
26  3  3
27  4  3
28  6  3
8  20  3

$$$$
266461
  -OEChem-03101714322D

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    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
  5 41  1  0  0  0  0
  5 42  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 45  1  6  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 46  1  1  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 47  1  6  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 10 48  1  6  0  0  0
 11 14  1  0  0  0  0
 11 49  1  0  0  0  0
 11 50  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 51  1  0  0  0  0
 13 52  1  0  0  0  0
 14 53  1  0  0  0  0
 14 54  1  0  0  0  0
 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 81  1  0  0  0  0
 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
 33 87  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  2  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 92  1  0  0  0  0
 37 39  2  0  0  0  0
 37 93  1  0  0  0  0
 38 40  2  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
 41 43  1  0  0  0  0
 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

$$$$
236185
  -OEChem-03101714322D

 72 75  0     1  0  0  0  0  0999 V2000
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    2.0000   -3.1598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3931   -1.1074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -1.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -1.1074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393    0.1973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -1.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -1.6143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6610   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -2.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    1.1478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931    0.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -2.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -3.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -1.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587   -0.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    1.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9821    1.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -1.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -3.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9391    2.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9176    2.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2283    3.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2068    3.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5605    4.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -1.9527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -2.0268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972   -0.6824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1790    0.3292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    0.8675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    0.8675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.9791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.7214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    0.4752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504   -0.2151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -1.0222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.1927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -3.2293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -2.5334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0433    1.0200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    0.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.5126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    0.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -3.6527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -3.6496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324   -0.5835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343   -0.5682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787   -0.6191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.0057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388   -0.6095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6490    0.7344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2423    1.2667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4436    2.3062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5681    2.3536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5207    1.4781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -0.9929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -1.6795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9186    2.9242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3253    2.3919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9382    1.8911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5315    2.4234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4209    4.0506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3347    3.0608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8135    3.7954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0790    4.2742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0219    4.6197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1464    4.6671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0990    3.7915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 24  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 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 18  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 17  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 21  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 17  1  0  0  0  0
 16 23  2  0  0  0  0
 17 48  1  0  0  0  0
 17 49  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
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 25  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 24  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
 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 66  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
 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>
236185

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
678

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAEAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgIAAAAADwaAgAACAAAAAACIAoBQAAAAAAAgAAAACAEAAkhAABIBAAAAAAAAgAAIAQMIiMCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H43ClO/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(28)24(29)14-16-27(23,5)22(19)13-15-26(20,21)4/h17-22H,6-16H2,1-5H3/t18-,19+,20-,21+,22+,26-,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SDJLSMWANITDPE-OLZFZNDLSA-N

> <PUBCHEM_XLOGP3_AA>
9.3

> <PUBCHEM_EXACT_MASS>
418.3

> <PUBCHEM_MOLECULAR_FORMULA>
C27H43ClO

> <PUBCHEM_MOLECULAR_WEIGHT>
419.09

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4=C(C(=O)CCC34C)Cl)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(C(=O)CC[C@]34C)Cl)C

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
418.3

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
10  19  5
14  21  6
3  15  5
4  30  6
5  31  5
6  32  6
7  33  6

$$$$
227042
  -OEChem-03101714322D

 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
    6.1808   -3.6767    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
    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
    3.4120   -2.0781    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
    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
    8.0188   -2.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    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
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    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
    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
    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
    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
    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
    4.3457   -4.3256    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
    3.4020   -4.0131    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
   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
  1 23  1  0  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  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
 12 42  1  0  0  0  0
 13 19  1  0  0  0  0
 13 22  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 16  1  0  0  0  0
 15 21  2  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 20  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 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
 22 59  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 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
 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>
227042

> <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>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAFAIAAQAAUAAEgAAIEAOAwPAPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <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-3-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-3-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-3-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-3-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-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/h17-19,21-25,28H,6-16H2,1-5H3

> <PUBCHEM_IUPAC_INCHIKEY>
UIMGHSAOLFTOBF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
8.6

> <PUBCHEM_EXACT_MASS>
386.355

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O

> <PUBCHEM_MOLECULAR_WEIGHT>
386.664

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4=CC(CCC34C)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4=CC(CCC34C)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>
13  43  3
2  14  3
23  62  3
3  29  3
4  30  3
5  31  3
6  32  3
8  18  3

$$$$
194278
  -OEChem-03101714322D

114118  0     1  0  0  0  0  0999 V2000
    6.0010   -3.7866    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.7134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.7866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.7866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -6.7866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -5.7866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.7866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9511    4.8372    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0870    5.3405    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.2191    4.8438    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.2152    3.8438    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.6907    5.5014    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9473    3.8372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3192    3.3126    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3000    6.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0793    3.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2891    6.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3272    5.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6684    5.2914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8152    4.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4152    3.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3402    2.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4192    4.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1872    2.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4693    3.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4069    1.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3391    6.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.2134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9754    4.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3168    5.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9875    6.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9652    6.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6359    7.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2722    5.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 46109  1  0  0  0  0
 46110  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
194278

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
990

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OABAAAAAAAAAAAAAAAAAAYAAAAA0YIEAAAAAAGCAAAAAGgQACAAADxSkwAKCAAAABgiAAiBCAAAAAAAgABAACAAAAAgBEAIgAQACQAAFwAArAAPA4PQPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3R,4S,5R,6R)-2-[6-[[(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]oxy]hexylsulfanyl]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3R,4S,5R,6R)-2-[6-[[(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]oxy]hexylthio]-6-(hydroxymethyl)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_NAME>
(2S,3R,4S,5R,6R)-2-[6-[[(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]oxy]hexylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3R,4S,5R,6R)-2-[6-[[(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]oxy]hexylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3R,4S,5R,6R)-2-[6-[[(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]oxy]hexylthio]-6-methylol-tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C39H68O6S/c1-25(2)11-10-12-26(3)30-15-16-31-29-14-13-27-23-28(17-19-38(27,4)32(29)18-20-39(30,31)5)44-21-8-6-7-9-22-46-37-36(43)35(42)34(41)33(24-40)45-37/h13,25-26,28-37,40-43H,6-12,14-24H2,1-5H3/t26-,28+,29?,30-,31?,32?,33-,34+,35+,36-,37+,38+,39-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CGPHGTBLEBJCCB-KXGIWWLXSA-N

> <PUBCHEM_XLOGP3_AA>
9

> <PUBCHEM_EXACT_MASS>
664.474

> <PUBCHEM_MOLECULAR_FORMULA>
C39H68O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
665.027

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OCCCCCCSC5C(C(C(C(O5)CO)O)O)O)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)OCCCCCCS[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)C)C

> <PUBCHEM_CACTVS_TPSA>
125

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
664.474

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
46

> <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>
41  1  5
10  18  3
11  16  3
12  50  5
14  24  6
19  29  5
28  2  6
42  4  6
45  46  5
43  5  5
44  6  5
8  20  6
9  15  3

$$$$
193396
  -OEChem-03101714322D

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    9.9391    1.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9382    1.3976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5315    1.9299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4924    3.7757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2274    2.5543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8206    3.0866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  4  9  1  0  0  0  0
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 10 38  1  0  0  0  0
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 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 18  1  0  0  0  0
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 15 22  1  6  0  0  0
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 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 24  2  0  0  0  0
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 18 49  1  0  0  0  0
 19 23  1  0  0  0  0
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 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 26  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 25  1  0  0  0  0
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 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 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>
193396

> <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>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAEgAEBIAAQAAQAAEwAAIAQOIyPCPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-17-[(1R)-6-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-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/h14,17-18,21-25,28,30H,5-13,15-16H2,1-4H3/t17?,18-,21-,22+,23+,24-,25+,26+,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KVJVJJWIEXCECB-GWUAJDSISA-N

> <PUBCHEM_XLOGP3_AA>
5.9

> <PUBCHEM_EXACT_MASS>
416.329

> <PUBCHEM_MOLECULAR_FORMULA>
C27H44O3

> <PUBCHEM_MOLECULAR_WEIGHT>
416.646

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCCC(C)C1CCC2C1(CCC3C2C(CC4=CC(=O)CCC34C)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]2[C@@H](CC4=CC(=O)CC[C@]34C)O)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>
14  1  6
11  20  5
15  22  6
28  68  3
4  16  5
5  31  6
6  32  5
7  33  6
8  34  6

$$$$
193392
  -OEChem-03101714322D

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 32 79  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
193392

> <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>
AAADcfB4MAAAAgAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAgAAAADxSigAICCAAABACIAiDSCAAAAAAgAAAACAAAAAgAAAIAAQACAAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10S,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10-(iodomethyl)-13-methyl-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,10S,13R,14S,17R)-10-(iodomethyl)-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-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10S,13R,14S,17R)-10-(iodomethyl)-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-yl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8S,9S,10S,13R,14S,17R)-10-(iodanylmethyl)-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-yl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(3S,8S,9S,10S,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10-(iodomethyl)-13-methyl-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/C29H47IO2/c1-19(2)7-6-8-20(3)25-11-12-26-24-10-9-22-17-23(32-21(4)31)13-16-29(22,18-30)27(24)14-15-28(25,26)5/h9,19-20,23-27H,6-8,10-18H2,1-5H3/t20-,23+,24+,25-,26+,27+,28-,29-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LVQSCLBKGHGMFF-KVHJHAPGSA-N

> <PUBCHEM_XLOGP3_AA>
9.9

> <PUBCHEM_EXACT_MASS>
554.262

> <PUBCHEM_MOLECULAR_FORMULA>
C29H47IO2

> <PUBCHEM_MOLECULAR_WEIGHT>
554.597

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

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
554.262

> <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

$$$$
189785
  -OEChem-03101714322D

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 27 75  1  0  0  0  0
 27 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 31  1  0  0  0  0
 30 81  1  0  0  0  0
 30 82  1  0  0  0  0
 31 33  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 85  1  0  0  0  0
 32 86  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 33 87  1  0  0  0  0
 34 37  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 93  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
 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
 41 42  1  0  0  0  0
 41104  1  0  0  0  0
 42 43  1  0  0  0  0
 42105  1  0  0  0  0
 43 44  1  0  0  0  0
 43106  1  0  0  0  0
 44 45  1  0  0  0  0
 44107  1  0  0  0  0
 45 46  1  1  0  0  0
 45108  1  0  0  0  0
 46109  1  0  0  0  0
 46110  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
189785

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
990

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OABAAAAAAAAAAAAAAAAAAYAAAAA0YIEAAAAAAGCAAAAAGgQACAAADxSkwAKCAAAABgiAAiBCAAAAAAAgABAACAAAAAgBEAIgAQACQAAFwAArAAPA4PQPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3S,4S,5S,6R)-2-[6-[[(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]oxy]hexylsulfanyl]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3S,4S,5S,6R)-2-[6-[[(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]oxy]hexylthio]-6-(hydroxymethyl)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_NAME>
(2R,3S,4S,5S,6R)-2-[6-[[(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]oxy]hexylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3S,4S,5S,6R)-2-[6-[[(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]oxy]hexylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3S,4S,5S,6R)-2-[6-[[(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]oxy]hexylthio]-6-methylol-tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C39H68O6S/c1-25(2)11-10-12-26(3)30-15-16-31-29-14-13-27-23-28(17-19-38(27,4)32(29)18-20-39(30,31)5)44-21-8-6-7-9-22-46-37-36(43)35(42)34(41)33(24-40)45-37/h13,25-26,28-37,40-43H,6-12,14-24H2,1-5H3/t26-,28+,29?,30-,31?,32?,33-,34-,35+,36+,37-,38+,39-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CGPHGTBLEBJCCB-QADKVGKLSA-N

> <PUBCHEM_XLOGP3_AA>
9

> <PUBCHEM_EXACT_MASS>
664.474

> <PUBCHEM_MOLECULAR_FORMULA>
C39H68O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
665.027

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OCCCCCCSC5C(C(C(C(O5)CO)O)O)O)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)OCCCCCCS[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C

> <PUBCHEM_CACTVS_TPSA>
125

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
664.474

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
46

> <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>
41  1  6
10  18  3
11  16  3
12  50  5
14  24  6
19  29  5
28  2  6
42  4  5
45  46  5
43  5  5
44  6  6
8  20  6
9  15  3

$$$$
175882
  -OEChem-03101714322D

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    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
    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  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
    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  1  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
    9.4586   -1.1074    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
    7.9288    0.3926    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
    4.3599   -1.5502    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
    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  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
    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
    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
    9.9195   -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
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    6.5818   -4.1496    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
    9.3783    1.2371    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
    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
    2.8787   -1.7620    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
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  1 23  1  0  0  0  0
  1 65  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  1  0  0  0
  3  4  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 12  1  0  0  0  0
  4 30  1  1  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 31  1  6  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  1  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  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 14  1  0  0  0  0
 11 19  1  0  0  0  0
 11 39  1  6  0  0  0
 12 14  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 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
 15 48  1  0  0  0  0
 16 20  1  0  0  0  0
 16 22  1  6  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
 18 53  1  0  0  0  0
 18 54  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 24  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 60  1  0  0  0  0
 22 61  1  0  0  0  0
 22 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>
175882

> <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>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAADwSAgAACAAAAAgCAACBCAAAAAAAgIAAACAAAAAgAAAIAAQAAQAAEgAAIAAOAwPAPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5S,8R,9S,10S,13R,14S)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-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/h13,18-20,22-25,28H,6-12,14-17H2,1-5H3/t19-,20+,22+,23?,24+,25+,26+,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DXZKLKLWYDXLPZ-MVARVOABSA-N

> <PUBCHEM_XLOGP3_AA>
9.7

> <PUBCHEM_EXACT_MASS>
386.355

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O

> <PUBCHEM_MOLECULAR_WEIGHT>
386.664

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CC=C(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]2CC[C@@H]4[C@@]3(CC=C(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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  39  6
16  22  6
2  15  5
3  29  6
4  30  5
5  31  6
6  18  5
7  32  3

$$$$
174825
  -OEChem-03101714322D

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 79158  1  0  0  0  0
 79159  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
174825

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1940

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
22

> <PUBCHEM_CACTVS_HBOND_DONOR>
14

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
25

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/PgAAAAAAAAAAAAAAAAAAAYAAAAA0aJECAAAAAGCAAAAAHgAQCAAAD5zxgAcCCALABgCIAiHSGAAAAAAgAAAACIGIAAgTUBIAgSA3QAAF1gCfAAPn4PwPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <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-oxo-4-[[2-oxo-2-[[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,1-bis[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]ethyl]amino]ethyl]amino]butanoate

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[2-[[1,3-bis[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-2-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxymethyl]propan-2-yl]amino]-2-oxoethyl]amino]-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-[[1,3-bis[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]amino]-2-oxoethyl]amino]-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-[[1,3-bis[[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy]-2-[[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]propan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-4-oxidanylidene-butanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-keto-4-[[2-keto-2-[[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-1,1-bis[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]ethyl]amino]ethyl]amino]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/C55H92N2O22/c1-27(2)7-6-8-28(3)32-11-12-33-31-10-9-29-19-30(15-17-53(29,4)34(31)16-18-54(32,33)5)76-40(63)14-13-38(61)56-20-39(62)57-55(24-73-50-47(70)44(67)41(64)35(21-58)77-50,25-74-51-48(71)45(68)42(65)36(22-59)78-51)26-75-52-49(72)46(69)43(66)37(23-60)79-52/h9,27-28,30-37,41-52,58-60,64-72H,6-8,10-26H2,1-5H3,(H,56,61)(H,57,62)/t28-,30+,31+,32-,33+,34+,35-,36-,37-,41+,42+,43+,44+,45+,46+,47-,48-,49-,50-,51-,52-,53+,54-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ISCFDVIOYCQTEH-SXQGXBMZSA-N

> <PUBCHEM_XLOGP3_AA>
0.7

> <PUBCHEM_EXACT_MASS>
1132.614

> <PUBCHEM_MOLECULAR_FORMULA>
C55H92N2O22

> <PUBCHEM_MOLECULAR_WEIGHT>
1133.333

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CCC(=O)NCC(=O)NC(COC5C(C(C(C(O5)CO)O)O)O)(COC6C(C(C(C(O6)CO)O)O)O)COC7C(C(C(C(O7)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)OC(=O)CCC(=O)NCC(=O)NC(CO[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)(CO[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)CO[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)C)C

> <PUBCHEM_CACTVS_TPSA>
383

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
1132.614

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
79

> <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>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
45  1  5
65  11  5
66  12  6
67  13  5
68  14  6
69  15  5
70  16  6
72  17  5
71  18  6
73  19  6
25  37  5
26  80  6
27  81  5
28  82  6
29  83  6
31  41  5
36  46  6
63  5  6
62  6  5
64  7  6
74  77  5
75  78  6
76  79  6

$$$$
173183
  -OEChem-03101714322D

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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
 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  6  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>
173183

> <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,4R)-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,5R)-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,5R)-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,5R)-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,4R)-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-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SGNBVLSWZMBQTH-PODYLUTMSA-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  6
3  30  6
4  31  5
5  32  6
6  33  6
8  18  5

$$$$
165617
  -OEChem-03101714322D

 70 73  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
   11.0962    3.7056    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
    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
   12.8704    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
 23  1  1  1  0  0  0
  1 65  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 29  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 30  1  1  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 31  1  6  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 32  1  6  0  0  0
  8 11  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  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 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 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 18  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 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 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
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
165617

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
636

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAAgAEBIAAQAAQAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <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]heptan-2-one

> <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-heptanone

> <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]heptan-2-one

> <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]heptan-2-one

> <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]heptan-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H42O2/c1-17(6-5-7-18(2)27)22-10-11-23-21-9-8-19-16-20(28)12-14-25(19,3)24(21)13-15-26(22,23)4/h8,17,20-24,28H,5-7,9-16H2,1-4H3/t17-,20+,21+,22-,23+,24+,25+,26-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NYJPQNDSCIEILZ-ISLLTSAGSA-N

> <PUBCHEM_XLOGP3_AA>
6.1

> <PUBCHEM_EXACT_MASS>
386.318

> <PUBCHEM_MOLECULAR_FORMULA>
C26H42O2

> <PUBCHEM_MOLECULAR_WEIGHT>
386.62

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(=O)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>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
386.318

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  1  5
14  24  6
3  15  5
4  29  6
5  30  5
6  31  6
7  32  6
9  19  5

$$$$
165511
  -OEChem-03101714322D

 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
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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
   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
   10.6821    3.8969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6599    3.9758    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
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  2 74  1  0  0  0  0
  3 30  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 31  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
  7 12  1  0  0  0  0
  7 33  1  6  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 23  1  0  0  0  0
 15 25  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 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
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
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 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 26  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 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
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

$$$$
165217
  -OEChem-03101714322D

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   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
    2.8703   -2.5364    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
   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
   11.8310    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 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 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
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  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
 13 44  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  6  0  0  0
 14 45  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 18  2  0  0  0  0
 16 20  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
 19 52  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
 21 58  1  0  0  0  0
 22 25  1  0  0  0  0
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 23 61  1  0  0  0  0
 24 62  1  0  0  0  0
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 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 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

$$$$
132713
  -OEChem-03101714322D

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 58133  1  0  0  0  0
 58134  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132713

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1310

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
14

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
25

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PAJAAAAAAAAAAAAAAAAAAYAAAAA0YIEAAAAAAGCAAAAAGgAACCAADxSwgAMCCAAABxCAAiBCAAAAAAAgAAAACAAAAAgREAIAAQAiQAAFwAAPAAPA4PwPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3R,4S,5R,6R)-2-[2-[2-[2-[2-[2-[[(3R,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]ethoxy]ethoxy]ethoxy]ethoxy-hydroxy-phosphinothioyl]oxyethoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R,4S,5R,6R)-2-[2-[2-[2-[2-[2-[[(3R,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]ethoxy]ethoxy]ethoxy]ethoxy-hydroxyphosphinothioyl]oxyethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_NAME>
(2R,3R,4S,5R,6R)-2-[2-[2-[2-[2-[2-[[(3R,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]ethoxy]ethoxy]ethoxy]ethoxy-hydroxyphosphinothioyl]oxyethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3R,4S,5R,6R)-2-[2-[2-[2-[2-[2-[[(3R,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]ethoxy]ethoxy]ethoxy]ethoxy-oxidanyl-phosphinothioyl]oxyethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R,4S,5R,6R)-2-[2-[2-[2-[2-[2-[[(3R,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]ethoxy]ethoxy]ethoxy]ethoxy-hydroxy-thiophosphoryl]oxyethoxy]-6-methylol-tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C43H77O13PS/c1-29(2)7-6-8-30(3)34-11-12-35-33-10-9-31-27-32(13-15-42(31,4)36(33)14-16-43(34,35)5)52-23-21-50-19-17-49-18-20-51-22-25-54-57(48,58)55-26-24-53-41-40(47)39(46)38(45)37(28-44)56-41/h9,29-30,32-41,44-47H,6-8,10-28H2,1-5H3,(H,48,58)/t30-,32-,33?,34-,35?,36?,37-,38+,39+,40-,41-,42+,43-,57?/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FKDFLTHDUSPADA-FSDBGDPESA-N

> <PUBCHEM_XLOGP3_AA>
6.8

> <PUBCHEM_EXACT_MASS>
864.482

> <PUBCHEM_MOLECULAR_FORMULA>
C43H77O13PS

> <PUBCHEM_MOLECULAR_WEIGHT>
865.11

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OCCOCCOCCOCCOP(=S)(O)OCCOC5C(C(C(C(O5)CO)O)O)O)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)OCCOCCOCCOCCOP(=S)(O)OCCO[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)C)C

> <PUBCHEM_CACTVS_TPSA>
207

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
864.482

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
50  10  5
51  11  6
16  28  5
17  59  3
18  60  3
19  61  3
20  62  6
22  32  5
27  37  6
36  3  6
52  55  5
53  8  5
49  9  5

$$$$
123976
  -OEChem-03101714322D

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  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

$$$$
123743
  -OEChem-03101714322D

 73 76  0     1  0  0  0  0  0999 V2000
    7.4149   -3.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.3308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -1.3308    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -1.8308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -1.3308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393   -0.0261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    0.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -1.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -1.8376    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6610   -0.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229   -0.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -2.8723    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6500    0.9244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931    0.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -2.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -3.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -1.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587   -0.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    1.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9821    1.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -1.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -3.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9391    2.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9176    2.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2283    3.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2068    3.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5605    3.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -2.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -2.2501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972   -0.9058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1790    0.1058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    0.6441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    0.6441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -2.2024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.9448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    0.2518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504   -0.4385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -1.2455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.4161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5491   -3.4923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0433    0.7966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    0.6692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.2892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    0.6692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -3.8760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -3.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324   -0.8069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343   -0.7915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787   -0.8425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635   -0.2177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388   -0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6490    0.5110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2423    1.0433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4436    2.0828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5681    2.1302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5207    1.2547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -1.2162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -1.9029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -4.0490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4220   -3.9822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9186    2.7008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3253    2.1685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9382    1.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5315    2.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4209    3.8272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3347    2.8375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0219    4.3963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1464    4.4437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0990    3.5682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8135    3.5720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0790    4.0508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  6  0  0  0
  1 62  1  0  0  0  0
  2 24  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 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 18  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 17  1  0  0  0  0
 13 42  1  0  0  0  0
 14 20  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 17  1  0  0  0  0
 16 23  2  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 22  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 25  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
 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 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 72  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 71  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
123743

> <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>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAEgAEBIAAQAAQAAEwAAIAQOIyPCPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(7R,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-7-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-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/h15,17-18,21-25,29H,6-14,16H2,1-5H3/t18-,21-,22+,23+,24-,25+,26+,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IOIZWEJGGCZDOL-RQDYSCIWSA-N

> <PUBCHEM_XLOGP3_AA>
7.3

> <PUBCHEM_EXACT_MASS>
400.334

> <PUBCHEM_MOLECULAR_FORMULA>
C27H44O2

> <PUBCHEM_MOLECULAR_WEIGHT>
400.647

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2C(CC4=CC(=O)CCC34C)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=CC(=O)CC[C@]34C)O)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>
13  1  6
10  19  5
14  21  6
3  15  5
4  30  6
5  31  5
6  32  6
7  33  6

$$$$
118246
  -OEChem-03101714322D

127130  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
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 44119  1  0  0  0  0
 44120  1  0  0  0  0
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 45121  1  0  0  0  0
 45122  1  0  0  0  0
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 46123  1  0  0  0  0
 46124  1  0  0  0  0
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 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

$$$$
118127
  -OEChem-03101714322D

 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

$$$$
111329
  -OEChem-03101714322D

 88 91  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
    4.5961   -3.6531    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
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   15.8596    1.9234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1958   -4.1265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   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
 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 35  1  6  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
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  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
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 13 18  1  0  0  0  0
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 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

$$$$
107722
  -OEChem-03101714322D

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    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

$$$$
102224
  -OEChem-03101714322D

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   10.9176    3.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3972   -0.1386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4490    1.0190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504    0.3288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.4783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.3512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.6855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.9896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0433    1.5638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.4364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7731    1.4364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1087   -2.9439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324   -0.0397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343   -0.0243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787   -0.0752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.5495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388   -0.0657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6490    1.2783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2423    1.8106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4436    2.8500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5681    2.8975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5207    2.0219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -0.4490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -1.1356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.2817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9186    3.4681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3253    2.9358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9382    2.4350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5315    2.9673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5193   -4.7495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3347    3.6047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0790    4.8181    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
 18  1  1  1  0  0  0
  2 67  1  0  0  0  0
  3 25  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 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 19  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 18  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 22  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 24  2  0  0  0  0
 18 49  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
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 26  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 25  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 24 25  1  0  0  0  0
 24 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 70  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 30 69  1  0  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
102224

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
682

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAADAAADxSggAICAAAAAACIAqBSAAAAAAAgAAAACAEAAEgABBIAAQAAEAAEgAAIAQOIyPCPgAAAAAAAAADAAAYAACAAAQAACAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H44O3/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/h15,17-18,20-23,25,29H,6-14,16H2,1-5H3/t18-,20+,21-,22+,23+,25-,26-,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CVJNCIPPOLWWCO-ZAAZJSNSSA-N

> <PUBCHEM_XLOGP3_AA>
7.3

> <PUBCHEM_EXACT_MASS>
416.329

> <PUBCHEM_MOLECULAR_FORMULA>
C27H44O3

> <PUBCHEM_MOLECULAR_WEIGHT>
416.646

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC(C4=CC(=O)CCC34C)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=CC(=O)CC[C@]34C)OO)C

> <PUBCHEM_CACTVS_TPSA>
46.5

> <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>
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>
18  1  5
11  20  5
15  22  6
4  16  5
5  31  6
6  32  5
7  33  6
8  34  6

$$$$
102182
  -OEChem-03101714322D

109112  0     1  0  0  0  0  0999 V2000
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    1.6921   -3.0816    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 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
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 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
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 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
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 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
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 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-03101714322D

 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
    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
   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
   12.2886    3.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2112   -2.2952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9946   -2.3693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1253   -1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9072   -0.0134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6538    0.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8567    0.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8164   -2.3216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6049   -2.0639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1772    0.1326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7786   -0.5576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1120   -1.3647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1120   -0.5352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4893   -3.5719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8804   -2.8760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5708    1.3946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    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
    8.5013    0.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9606   -0.9261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1625   -0.9107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3756   -4.1392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1069   -0.9616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4917   -0.3369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8669   -0.9521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1385   -4.0241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9367   -4.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3999   -1.3354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9928   -2.0221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   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
    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
  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 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>
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

$$$$
102015
  -OEChem-03101714322D

 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
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    9.1928   -2.1795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    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

$$$$
102014
  -OEChem-03101714322D

 94 97  0     1  0  0  0  0  0999 V2000
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    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
    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
   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
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    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
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    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
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   15.9788    2.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7249   -4.1296    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
   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
    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
 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 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 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  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 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

$$$$
102012
  -OEChem-03101714322D

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    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
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   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
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   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
    2.8641   -3.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1566    4.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6760    0.0000 C   0  0  0  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
    9.8626   -2.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    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
    9.5217    0.8413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    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
    8.0451    0.4489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6466   -0.2414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   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
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   12.5147    2.8980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   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
    2.3260   -3.4873    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
   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
   12.6951    3.7653    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
    2.3121   -2.1403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.3640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -3.2118    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
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 17 21  1  0  0  0  0
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 17 53  1  0  0  0  0
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 19 55  1  0  0  0  0
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 21 23  1  0  0  0  0
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 21 61  1  0  0  0  0
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 29 33  1  0  0  0  0
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 31 74  1  0  0  0  0
 31 75  1  0  0  0  0
 31 79  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 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

$$$$
101953
  -OEChem-03101714322D

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 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

$$$$
101861
  -OEChem-03101714322D

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    9.1469   -3.6389    0.0000 O   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
   10.0713   -0.3027    0.0000 C   0  0  2  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
    8.2591   -0.1074    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
    6.4831   -2.1143    0.0000 C   0  0  2  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
   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
    8.2752   -3.1489    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
    6.4908   -1.1143    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
    5.5396   -3.7056    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
    4.6084   -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  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
   10.9110   -0.1708    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
    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
   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
    7.1108   -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
    7.3795   -4.2967    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
   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
    4.4038   -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
    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
   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 16  2  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  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 33  1  6  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 34  1  1  0  0  0
  7 13  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 12  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 13  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  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 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 22  1  0  0  0  0
 14 25  1  6  0  0  0
 14 45  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 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 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 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 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 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  END
> <PUBCHEM_COMPOUND_CID>
101861

> <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>
[(3S,8S,9S,10R,13R,14S,17R)-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 [(3S,8S,9S,10R,13R,14S,17R)-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>
[(3S,8S,9S,10R,13R,14S,17R)-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>
[(3S,8S,9S,10R,13R,14S,17R)-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 [(3S,8S,9S,10R,13R,14S,17R)-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-OLVLZXMISA-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)[C@H]1CC[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>
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>
11  19  5
14  25  6
24  2  5
4  15  5
5  33  6
6  34  5
7  35  6
8  36  6

$$$$
101775
  -OEChem-03101714322D

 73 76  0     1  0  0  0  0  0999 V2000
    5.6489   -4.0372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.0321    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -0.9679    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -1.4679    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -0.9679    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393    0.3368    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    0.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -1.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -1.4748    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6610    0.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229   -0.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -2.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    1.2873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931    1.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -2.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -3.0372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8242   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587   -0.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    1.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9821    2.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -1.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -3.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9391    2.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9176    2.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2283    3.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2068    3.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5605    4.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -1.8132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.8872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972   -0.5429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1790    0.4687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.8396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.5819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    0.6147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504   -0.0756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.8827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.0532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -3.0898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -2.3939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0433    1.1595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.0321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.6521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.0321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1087   -3.3482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324   -0.4440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343   -0.4287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787   -0.4796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.1452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388   -0.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6490    0.8739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2423    1.4062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4436    2.4457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5681    2.4931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5207    1.6176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -0.8534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -1.5400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.6861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1871   -4.3451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9186    3.0637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3253    2.5314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9382    2.0306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5315    2.5629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4209    4.1901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3347    3.2003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0219    4.7592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1464    4.8066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0990    3.9310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8135    3.9349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0790    4.4137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 17  1  1  1  0  0  0
  1 62  1  0  0  0  0
  2 24  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 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 18  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 17  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 21  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 17  1  0  0  0  0
 16 23  2  0  0  0  0
 17 48  1  0  0  0  0
 18 22  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 25  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
 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 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 72  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 71  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101775

> <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>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAEgAFBIAAQAAUAAEgAAIEQOIyPCPgAAAAAAAAADAAAYAACAAAQAACAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(29)24-15-19(28)11-13-27(24,5)23(20)12-14-26(21,22)4/h15,17-18,20-23,25,29H,6-14,16H2,1-5H3/t18-,20+,21-,22+,23+,25-,26-,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VUCDSTCRVYGRSG-ZAAZJSNSSA-N

> <PUBCHEM_XLOGP3_AA>
7.2

> <PUBCHEM_EXACT_MASS>
400.334

> <PUBCHEM_MOLECULAR_FORMULA>
C27H44O2

> <PUBCHEM_MOLECULAR_WEIGHT>
400.647

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC(C4=CC(=O)CCC34C)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](C4=CC(=O)CC[C@]34C)O)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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
17  1  5
10  19  5
14  21  6
3  15  5
4  30  6
5  31  5
6  32  6
7  33  6

$$$$
101741
  -OEChem-03101714322D

 85 88  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
   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
    3.7320   -3.6531    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
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   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
    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
    2.3079   -4.1845    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
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  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
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  8 11  1  0  0  0  0
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  8 39  1  0  0  0  0
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 10 12  1  0  0  0  0
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 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

$$$$
101465
  -OEChem-03101714322D

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 19 53  1  0  0  0  0
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 21 57  1  0  0  0  0
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 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 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>
101465

> <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>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAAgAEBIAAQAAQAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-[(3S,8S,9S,10R,13S,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]-6-methyl-heptan-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-[(3S,8S,9S,10R,13S,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]-6-methyl-3-heptanone

> <PUBCHEM_IUPAC_NAME>
(2S)-2-[(3S,8S,9S,10R,13S,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]-6-methylheptan-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-[(3S,8S,9S,10R,13S,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]-6-methyl-heptan-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-[(3S,8S,9S,10R,13S,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]-6-methyl-heptan-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H44O2/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/h7,17-18,20-24,28H,6,8-16H2,1-5H3/t18-,20-,21-,22+,23-,24-,26-,27+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZJIBAMHOAQWYSE-CNXJXGGASA-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)CCC(=O)C(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C

> <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(=O)CCC(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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
22  1  5
16  23  6
3  14  5
4  30  6
5  31  5
6  32  6
7  33  6
9  19  5

$$$$
99486
  -OEChem-03101714322D

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 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
 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

$$$$
92850
  -OEChem-03101714322D

 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
    9.6285    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -3.1631    0.0000 C   0  0  2  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
    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
    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
  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 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
 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 71  1  0  0  0  0
 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

$$$$
92192
  -OEChem-03101714322D

 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
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    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  3  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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   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
    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
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   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
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 23  2  1  1  0  0  0
  2 66  1  0  0  0  0
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  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
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  5  7  1  0  0  0  0
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  5 31  1  6  0  0  0
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  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
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 10 36  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 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

$$$$
91477
  -OEChem-03101714322D

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    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 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 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>
91477

> <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)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-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/h17-19,22-25H,6-16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NYOXRYYXRWJDKP-GYKMGIIDSA-N

> <PUBCHEM_XLOGP3>
8.4

> <PUBCHEM_EXACT_MASS>
384.339

> <PUBCHEM_MOLECULAR_FORMULA>
C27H44O

> <PUBCHEM_MOLECULAR_WEIGHT>
384.648

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)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=CC(=O)CC[C@]34C)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  20  6
2  14  5
3  29  6
4  30  5
5  31  6
6  32  6
9  18  5

$$$$
91474
  -OEChem-03101714322D

 73 76  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
    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
    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
    4.3599   -1.5502    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
    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
   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
    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
    7.8022   -2.5267    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
    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
    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
    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
    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
   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
    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 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

$$$$
86821
  -OEChem-03101714322D

 80 83  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
   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  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  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
    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
    5.9145   -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
   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
   11.5949    0.9388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3525    0.6912    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
  1 22  1  0  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
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 31  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 32  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 33  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 34  1  0  0  0  0
  7 10  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  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 37  1  0  0  0  0
  9 38  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 17  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 20  1  0  0  0  0
 13 23  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 17  2  0  0  0  0
 15 19  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 22  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 22  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 25  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 27  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 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 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
 30 78  1  0  0  0  0
 30 79  1  0  0  0  0
 30 80  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
86821

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
634

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
17-(4-ethyl-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-(5-ethyl-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-(5-ethyl-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>
17-(5-ethyl-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>
17-(4-ethyl-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/C29H50O/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/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3

> <PUBCHEM_IUPAC_INCHIKEY>
KZJWDPNRJALLNS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
9.3

> <PUBCHEM_EXACT_MASS>
414.386

> <PUBCHEM_MOLECULAR_FORMULA>
C29H50O

> <PUBCHEM_MOLECULAR_WEIGHT>
414.718

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

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

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
414.386

> <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>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
22  1  3
13  23  3
2  14  3
25  24  3
3  9  3
4  12  3
5  10  3
6  11  3
8  18  3

$$$$
85861
  -OEChem-03101714322D

 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
    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
    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
    2.0000   -3.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0548   -2.2240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6625   -2.4133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7941   -1.2974    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
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 28 31  1  0  0  0  0
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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 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

$$$$
65728
  -OEChem-03101714322D

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 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

$$$$
65094
  -OEChem-03101714322D

 75 78  0     1  0  0  0  0  0999 V2000
    2.5357   -3.8268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0747    3.7448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -0.7745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -1.7745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -2.2745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -1.7745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750   -0.4697    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -2.2813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -2.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -0.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -3.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    0.4808    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    0.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -3.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -1.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -1.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -3.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -2.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    0.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -3.3301    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5179    1.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    1.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    1.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    2.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7146    2.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8135    3.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -2.6197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -2.6938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -1.3495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7148   -0.3379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    0.2005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    0.2005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -2.6461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -2.3884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847   -0.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -0.8821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -1.6892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.8597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -3.8964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -3.2005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783    1.0701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    0.2255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.8455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    0.2255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -1.2506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -1.2352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -4.4637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -1.2861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    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
    3.2075   -1.6599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    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
  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 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

$$$$
65082
  -OEChem-03101714322D

 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
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   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
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   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
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    7.1310   -1.7091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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 12 42  1  0  0  0  0
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 13 44  1  0  0  0  0
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 14 46  1  0  0  0  0
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 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
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 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

$$$$
65076
  -OEChem-03101714322D

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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
    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
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   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
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 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
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 30 71  1  0  0  0  0
 31 72  1  0  0  0  0
 31 76  1  0  0  0  0
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 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

$$$$
19212
  -OEChem-03101714322D

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 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 25 26  1  0  0  0  0
 25 57  1  0  0  0  0
 26 59  1  0  0  0  0
 27 29  1  0  0  0  0
 27 60  1  0  0  0  0
 28 61  1  0  0  0  0
 28 62  1  0  0  0  0
 28 63  1  0  0  0  0
 29 30  1  0  0  0  0
 29 64  1  0  0  0  0
 29 65  1  0  0  0  0
 30 31  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  1  0  0  0  0
 32 74  1  0  0  0  0
 32 75  1  0  0  0  0
 32 76  1  0  0  0  0
 33 71  1  0  0  0  0
 33 72  1  0  0  0  0
 33 73  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19212

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
821

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAAD1SggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAEgBFBIAAQAAUAAEgAAJEQPK7PTPgAAAAAAAAADAAAYAADCAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3R,5R,9R,10R,13R,14S,17R)-17-[(1S,2R)-2,5-dihydroxy-1,5-dimethyl-hexyl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3R,5R,9R,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S,3R)-6-methyl-3,6-bis(oxidanyl)heptan-2-yl]-2,3,14-tris(oxidanyl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3R,5R,9R,10R,13R,14S,17R)-17-[(1S,2R)-2,5-dihydroxy-1,5-dimethyl-hexyl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H44O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18-12-21(29)19-13-22(30)23(31)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19-20,22-23,28,30-33H,6-11,13-14H2,1-5H3/t15-,16+,17-,19-,20+,22+,23-,25+,26+,27+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UPEZCKBFRMILAV-JMZLNJERSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
464.314

> <PUBCHEM_MOLECULAR_FORMULA>
C27H44O6

> <PUBCHEM_MOLECULAR_WEIGHT>
464.643

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)C(CCC(C)(C)O)O

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

> <PUBCHEM_CACTVS_TPSA>
118

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
464.314

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
8  1  6
10  35  6
11  23  5
17  44  5
18  28  6
25  2  5
26  3  5
27  5  5
7  19  5
9  34  6

$$$$
11785
  -OEChem-03101714322D

 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  3  0  0  0  0  0  0  0  0  0
   10.8610   -0.8854    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.9950   -1.3854    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.1290   -0.8854    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.8072    0.4194    0.0000 C   0  0  3  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  3  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  3  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  3  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
   10.9266   -1.5019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5343   -1.6912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6659   -0.5754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4197    0.5156    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
    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
  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 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  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 39  1  0  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  0  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  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
 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>
11785

> <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>
[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] benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
benzoic 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] benzoate

> <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] benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
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/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

> <PUBCHEM_IUPAC_INCHIKEY>
UVZUFUGNHDDLRQ-UHFFFAOYSA-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>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(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>
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
31  32  8
31  33  8
32  34  8
33  35  8
34  36  8
35  36  8
4  10  3
5  13  3
6  11  3
7  12  3
9  19  3

$$$$
5997
  -OEChem-03101714322D

 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

$$$$
440
  -OEChem-03101714322D

 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  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
    6.5271   -2.1074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6610   -1.6074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.3393   -0.3027    0.0000 C   0  0  3  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  3  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  3  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
    5.6451   -3.6767    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
    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
    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
    3.8076   -3.7056    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
    7.4587   -2.2240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0664   -2.4133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1980   -1.2974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9518   -0.2065    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
    5.2478   -4.1527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -4.1496    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
    5.3787   -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
    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
    3.8100   -4.3256    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
   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
   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
  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  0  0  0  0
  3  4  1  0  0  0  0
  3  8  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  9  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 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  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
 12 42  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  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 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 67  1  0  0  0  0
 27 71  1  0  0  0  0
 27 72  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
M  END
> <PUBCHEM_COMPOUND_CID>
440

> <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>
17-(1,5-dimethylhexyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
17-(1,5-dimethylhexyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-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/h17-19,22-25H,6-16H2,1-5H3

> <PUBCHEM_IUPAC_INCHIKEY>
NYOXRYYXRWJDKP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
8.4

> <PUBCHEM_EXACT_MASS>
384.339

> <PUBCHEM_MOLECULAR_FORMULA>
C27H44O

> <PUBCHEM_MOLECULAR_WEIGHT>
384.648

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)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>
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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  20  3
2  14  3
3  8  3
4  12  3
5  10  3
6  11  3
9  18  3

$$$$
420
  -OEChem-03101714322D

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    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
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    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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    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
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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  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
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   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

$$$$
334
  -OEChem-03101714322D

 73 76  0     1  0  0  0  0  0999 V2000
    7.4149   -3.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.3308    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3931   -1.3308    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5271   -1.8308    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6610   -1.3308    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.3393   -0.0261    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5271    0.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -1.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -1.8376    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6610   -0.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229   -0.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -2.8723    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.6500    0.9244    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3931    0.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -2.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -3.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -1.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587   -0.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    1.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9821    1.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -1.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -3.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9391    2.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9176    2.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2283    3.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2068    3.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5605    3.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4587   -1.9473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0664   -2.1367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1980   -1.0208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9518    0.0701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    0.6441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    0.6441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -2.2024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.9448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    0.2518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504   -0.4385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -1.2455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.4161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5491   -3.4923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0433    0.7966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    0.6692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.2892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    0.6692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -3.8760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -3.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324   -0.8069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343   -0.7915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787   -0.8425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635   -0.2177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388   -0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6490    0.5110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2423    1.0433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4436    2.0828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5681    2.1302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5207    1.2547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -1.2162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -1.9029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -4.0490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4220   -3.9822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9186    2.7008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3253    2.1685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9382    1.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5315    2.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4209    3.8272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0219    4.3963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1464    4.4437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0990    3.5682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3347    2.8375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8135    3.5720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0790    4.0508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 62  1  0  0  0  0
  2 24  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  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  0  0  0  0
  6 10  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 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 18  1  0  0  0  0
 10 19  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 42  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  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 23  2  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 22  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 25  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
 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 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 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  END
> <PUBCHEM_COMPOUND_CID>
334

> <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>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAEgAEBIAAQAAQAAEwAAIAQOIyPCPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
17-(1,5-dimethylhexyl)-7-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
17-(1,5-dimethylhexyl)-7-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-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/h15,17-18,21-25,29H,6-14,16H2,1-5H3

> <PUBCHEM_IUPAC_INCHIKEY>
IOIZWEJGGCZDOL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
7.3

> <PUBCHEM_EXACT_MASS>
400.334

> <PUBCHEM_MOLECULAR_FORMULA>
C27H44O2

> <PUBCHEM_MOLECULAR_WEIGHT>
400.647

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2C(CC4=CC(=O)CCC34C)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2C(CC4=CC(=O)CCC34C)O)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>
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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  1  3
10  19  3
14  21  3
3  15  3
4  9  3
5  13  3
6  11  3
7  12  3

$$$$
304
  -OEChem-03101714322D

 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  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
    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
    5.9145   -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
  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

$$$$
