
 CHEMBL272041

 72 75  0  0  0  0  0  0  0  0999 V2000
    3.9215    1.4508   -4.1977 C   0  0  0  0  0
    3.9819    0.6602   -2.8752 C   0  0  0  0  0
    2.8973    1.2482   -1.9267 C   0  0  0  0  0
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    6.6435   -0.6319   -0.5478 C   0  0  0  0  0
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    1.3046    1.5270   -3.4130 H   0  0  0  0  0
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    7.4889    0.0068   -0.2704 H   0  0  0  0  0
    6.5096   -1.3437    0.2707 H   0  0  0  0  0
    7.9233   -1.6041   -1.9762 H   0  0  0  0  0
    5.4043   -0.5228   -4.7153 H   0  0  0  0  0
    7.0417   -0.0498   -5.0638 H   0  0  0  0  0
    7.8201   -2.3004   -4.2516 H   0  0  0  0  0
    6.6612   -2.3770   -5.5752 H   0  0  0  0  0
    4.8090   -2.5031   -3.8820 H   0  0  0  0  0
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    6.3283   -5.8738   -1.3926 H   0  0  0  0  0
    3.9847   -4.4576   -2.6801 H   0  0  0  0  0
    5.5349   -4.2640   -6.1646 H   0  0  0  0  0
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    3.8550   -6.0085   -6.5148 H   0  0  0  0  0
    3.2931   -7.5903   -4.6196 H   0  0  0  0  0
    5.2303   -7.1951   -3.1731 H   0  0  0  0  0
    3.7447   -6.8215   -2.2975 H   0  0  0  0  0
   -0.5690   -5.1925   -5.5041 H   0  0  0  0  0
    0.6313   -3.9545   -5.0605 H   0  0  0  0  0
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    7.5794   -4.7254   -5.0735 H   0  0  0  0  0
    7.0116   -6.1749   -4.2554 H   0  0  0  0  0
    7.7720   -4.8842   -3.3386 H   0  0  0  0  0
    7.6905    1.6518   -3.6293 H   0  0  0  0  0
    8.7414    0.2788   -3.2420 H   0  0  0  0  0
    8.0514    1.2700   -1.9517 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
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  1 33  1  0  0  0
  2  8  1  0  0  0
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  4  5  1  0  0  0
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 30 72  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL272041

>  <PubChem CID>
7203539

>  <Formula>
C26H42O4

>  <Molecular Weight>
418.618000

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

>  <XlogP>
6.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

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

>  <Isomeric SMILES>
C[C@H](CCC(=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)OC(=O)C)C)C

>  <InChI Std. ID>
InChI=1S/C26H42O4/c1-16(5-10-24(28)29)21-8-9-22-20-7-6-18-15-19(30-17(2)27)11-13-25(18,3)23(20)12-14-26(21,22)4/h16,18-23H,5-15H2,1-4H3,(H,28,29)/t16-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1

>  <InChI Key>
FCQRLHQHKFKTQE-HCTDMSSWSA-N

