
 CHEMBL3392059

 85 88  0  0  0  0  0  0  0  0999 V2000
    2.0583    1.0898    2.2288 C   0  0  0  0  0
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    4.1131   -1.0187    0.4218 H   0  0  0  0  0
    3.0882   -1.3265    1.8292 H   0  0  0  0  0
    4.4873   -0.2713    1.9800 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3392059

>  <PubChem CID>
118725153

>  <Formula>
C30H52O3

>  <Molecular Weight>
460.743000

>  <IUPAC Name>
(3R)-6-[(3S,8R,9R,10R,13R,14R,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-6-ene-2,3-diol

>  <XlogP>
7.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1(C2CCC3(C(C2(CCC1O)C)CCC4C3(CCC4C(=C)CCC(C(C)(C)O)O)C)C)C

>  <Isomeric SMILES>
C[C@@]12CC[C@@H]([C@H]1CC[C@H]3[C@]2(CCC4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C(=C)CC[C@H](C(C)(C)O)O

>  <InChI Std. ID>
InChI=1S/C30H52O3/c1-19(9-12-25(32)27(4,5)33)20-13-17-29(7)21(20)10-11-23-28(6)16-15-24(31)26(2,3)22(28)14-18-30(23,29)8/h20-25,31-33H,1,9-18H2,2-8H3/t20-,21-,22?,23-,24+,25-,28+,29-,30-/m1/s1

>  <InChI Key>
ASMOUVFUKZIYNJ-RUIBFQCDSA-N

