
 CHEMBL568374

 86 91  0  0  0  0  0  0  0  0999 V2000
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    3.8244    3.1212    3.0701 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL568374

>  <PubChem CID>
45485281

>  <Formula>
C32H50O4

>  <Molecular Weight>
498.748000

>  <IUPAC Name>
(1'R,3'aS,5'aR,5'bR,7'aR,11'aR,11'bR,13'aR,13'bR)-5'a,5'b,8',8',11'a-pentamethyl-1'-prop-1-en-2-ylspiro[1,3-dioxolane-2,9'-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene]-3'a-carboxylic acid

>  <XlogP>
8.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(=C)C1CCC2(C1C3CCC4C5(CCC6(C(C5CCC4(C3(CC2)C)C)(C)C)OCCO6)C)C(=O)O

>  <Isomeric SMILES>
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CCC6(C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OCCO6)C)C(=O)O

>  <InChI Std. ID>
InChI=1S/C32H50O4/c1-20(2)21-10-13-31(26(33)34)16-15-29(6)22(25(21)31)8-9-24-28(5)14-17-32(35-18-19-36-32)27(3,4)23(28)11-12-30(24,29)7/h21-25H,1,8-19H2,2-7H3,(H,33,34)/t21-,22+,23-,24+,25+,28-,29+,30+,31-/m0/s1

>  <InChI Key>
BNIDYMLULUVBAP-SRACOBAWSA-N

