
 CHEMBL3138345

145152  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3138345

>  <PubChem CID>
76325897

>  <Formula>
C61H72Cl2O10

>  <Molecular Weight>
1036.137000

>  <IUPAC Name>
5-[1-[3-carboxy-4-[(4-carboxyphenyl)methoxy]-5-chlorophenyl]-4-[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]but-1-enyl]-2-[(4-carboxyphenyl)methoxy]-3-chlorobenzoic acid

>  <XlogP>
18.1

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)CCC=C(C5=CC(=C(C(=C5)Cl)OCC6=CC=C(C=C6)C(=O)O)C(=O)O)C7=CC(=C(C(=C7)Cl)OCC8=CC=C(C=C8)C(=O)O)C(=O)O)C)C

>  <Isomeric SMILES>
CC(C)CCCC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4[C@@]3(CC[C@@H](C4)CCC=C(C5=CC(=C(C(=C5)Cl)OCC6=CC=C(C=C6)C(=O)O)C(=O)O)C7=CC(=C(C(=C7)Cl)OCC8=CC=C(C=C8)C(=O)O)C(=O)O)C)C

>  <InChI Std. ID>
InChI=1S/C61H72Cl2O10/c1-35(2)8-6-9-36(3)49-22-23-50-46-21-20-44-28-37(24-26-60(44,4)51(46)25-27-61(49,50)5)10-7-11-45(42-29-47(58(68)69)54(52(62)31-42)72-33-38-12-16-40(17-13-38)56(64)65)43-30-48(59(70)71)55(53(63)32-43)73-34-39-14-18-41(19-15-39)57(66)67/h11-19,29-32,35-37,44,46,49-51H,6-10,20-28,33-34H2,1-5H3,(H,64,65)(H,66,67)(H,68,69)(H,70,71)/t36?,37-,44?,46-,49+,50-,51-,60-,61+/m0/s1

>  <InChI Key>
CBMYONLLLYUFIS-HVTBPORMSA-N

