
 CHEMBL451438

 93 96  0  0  0  0  0  0  0  0999 V2000
    2.6834    8.6764    2.1203 C   0  0  0  0  0
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    8.5641   -1.5113   -1.9504 H   0  0  0  0  0
    6.2730    1.5077   -5.0098 H   0  0  0  0  0
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   12.3250   -0.0355    0.3992 H   0  0  0  0  0
   12.0436   -1.1861   -0.9497 H   0  0  0  0  0
   12.0124   -1.7616    0.7211 H   0  0  0  0  0
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    8.6923    6.4369   -1.5470 H   0  0  0  0  0
    9.8517    5.2105   -2.0634 H   0  0  0  0  0
    9.6848    5.5830   -0.3658 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL451438

>  <PubChem CID>
10555185

>  <Formula>
C33H52O8

>  <Molecular Weight>
576.771000

>  <IUPAC Name>
[(3S,5R,6S,7S,10R,11R,13R,14R,17R)-6,7-diacetyloxy-5,11-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C)CCCC(C)C1CCC2C1(CC(C3=C2C(C(C4(C3(CCC(C4)OC(=O)C)C)O)OC(=O)C)OC(=O)C)O)C

>  <Isomeric SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(C[C@H](C3=C2[C@@H]([C@@H]([C@@]4([C@@]3(CC[C@@H](C4)OC(=O)C)C)O)OC(=O)C)OC(=O)C)O)C

>  <InChI Std. ID>
InChI=1S/C33H52O8/c1-18(2)10-9-11-19(3)24-12-13-25-27-28(26(37)17-31(24,25)7)32(8)15-14-23(39-20(4)34)16-33(32,38)30(41-22(6)36)29(27)40-21(5)35/h18-19,23-26,29-30,37-38H,9-17H2,1-8H3/t19-,23+,24-,25+,26-,29+,30+,31-,32-,33+/m1/s1

>  <InChI Key>
ICLBGXNCCPNRNO-GKZMMRKQSA-N

