
 CHEMBL160902

 64 67  0  0  0  0  0  0  0  0999 V2000
    1.1027    2.4395    1.4969 C   0  0  0  0  0
    1.6384    1.5117    0.3910 C   0  0  0  0  0
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    0.0523    2.2226    1.7147 H   0  0  0  0  0
    1.1392    1.8825   -0.5158 H   0  0  0  0  0
    0.0421    0.0686    0.4073 H   0  0  0  0  0
    1.5493   -0.5571   -0.2245 H   0  0  0  0  0
    1.3430   -2.2702    2.7028 H   0  0  0  0  0
    3.2629    2.8360    0.1132 H   0  0  0  0  0
    3.6248    1.2265    2.2598 H   0  0  0  0  0
    4.9478    1.9266    1.3605 H   0  0  0  0  0
    5.6013   -0.2993    1.2146 H   0  0  0  0  0
    3.9585   -0.9027    1.2858 H   0  0  0  0  0
    5.5882   -0.1032   -1.0403 H   0  0  0  0  0
    1.9100    0.7651   -2.1081 H   0  0  0  0  0
    2.8849    1.9479   -2.9326 H   0  0  0  0  0
    4.4900    0.0615   -3.5775 H   0  0  0  0  0
    2.8568   -0.0696   -4.2247 H   0  0  0  0  0
    2.1972   -1.4733   -2.3124 H   0  0  0  0  0
    3.2453   -1.8809   -0.5120 H   0  0  0  0  0
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    5.5018   -2.6659   -0.1530 H   0  0  0  0  0
    4.4877   -4.5933   -0.8040 H   0  0  0  0  0
    5.5764   -4.4194   -2.1616 H   0  0  0  0  0
    2.6065   -3.9147   -1.9452 H   0  0  0  0  0
    2.1777   -2.0105   -5.1814 H   0  0  0  0  0
    1.2751   -2.7220   -3.8615 H   0  0  0  0  0
    2.9161   -4.1971   -5.9630 H   0  0  0  0  0
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    2.2832   -6.2744   -4.9141 H   0  0  0  0  0
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    4.5649   -1.8122   -5.1784 H   0  0  0  0  0
    4.9059   -3.5209   -4.9574 H   0  0  0  0  0
    5.5945   -2.3379   -3.8571 H   0  0  0  0  0
    4.5543    3.1458   -1.7942 H   0  0  0  0  0
    5.5194    1.8092   -2.4304 H   0  0  0  0  0
    5.7070    2.3070   -0.7516 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 28  1  0  0  0
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  2  7  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 33  1  0  0  0
  7 11  1  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL160902

>  <PubChem CID>
44372731

>  <Formula>
C23H38O3

>  <Molecular Weight>
362.554000

>  <IUPAC Name>
3-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid

>  <XlogP>
5.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(CC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C

>  <Isomeric SMILES>
CC(CC(=O)O)[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

>  <InChI Std. ID>
InChI=1S/C23H38O3/c1-14(12-21(25)26)18-6-7-19-17-5-4-15-13-16(24)8-10-22(15,2)20(17)9-11-23(18,19)3/h14-20,24H,4-13H2,1-3H3,(H,25,26)/t14?,15-,16-,17+,18-,19+,20+,22+,23-/m1/s1

>  <InChI Key>
BIGINLZPDKMEPQ-XBBVZQKMSA-N

