
 CHEMBL567770

 84 88  0  0  0  0  0  0  0  0999 V2000
    4.3601   -2.0224   -0.1069 C   0  0  0  0  0
    4.9164   -0.7993    0.5846 C   0  0  0  0  0
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    6.2874    1.4542   -0.0645 C   0  0  0  0  0
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   16.1337    0.0084    2.5497 O   0  0  0  0  0
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    5.5429   -0.1027   -1.2931 H   0  0  0  0  0
    3.1761    1.0315    0.1253 H   0  0  0  0  0
    3.4915    0.8976   -1.6063 H   0  0  0  0  0
    3.5243    3.3260   -0.4507 H   0  0  0  0  0
    4.7354    2.9240   -1.6623 H   0  0  0  0  0
    6.6529    1.6730   -1.0811 H   0  0  0  0  0
    7.2634    1.0261    1.7662 H   0  0  0  0  0
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    8.6464    0.0213   -0.7509 H   0  0  0  0  0
    9.1307   -0.6992    2.1647 H   0  0  0  0  0
   10.0311   -1.2278    0.7596 H   0  0  0  0  0
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   11.9795   -1.6309    1.5855 H   0  0  0  0  0
   12.6129   -0.5051    0.3937 H   0  0  0  0  0
   13.9524   -1.3789    3.0013 H   0  0  0  0  0
   14.3987   -1.7590    1.3701 H   0  0  0  0  0
   15.0403    0.5224    0.8799 H   0  0  0  0  0
   12.9015    1.9084    1.0049 H   0  0  0  0  0
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   12.7101    3.8795    2.4687 H   0  0  0  0  0
   10.3182    4.2203    2.2195 H   0  0  0  0  0
   11.0889    3.5622    0.7897 H   0  0  0  0  0
    7.4641    3.8026    2.1155 H   0  0  0  0  0
    8.3567    4.6416    0.8844 H   0  0  0  0  0
    5.8969    4.8342    0.6337 H   0  0  0  0  0
    6.6511    4.1507   -0.7903 H   0  0  0  0  0
    9.6917    3.6273   -0.7587 H   0  0  0  0  0
    8.3230    2.8199   -1.4637 H   0  0  0  0  0
    9.7508    1.8989   -1.0777 H   0  0  0  0  0
    8.5173    2.8865    3.4886 H   0  0  0  0  0
    9.9197    2.0473    3.9967 H   0  0  0  0  0
    8.5674    1.1304    3.3781 H   0  0  0  0  0
   15.0255    2.9725    1.1710 H   0  0  0  0  0
   16.1620    2.5740    2.4627 H   0  0  0  0  0
   14.8169    3.6505    2.7958 H   0  0  0  0  0
   13.9390    0.4633    4.5426 H   0  0  0  0  0
   13.7593    2.2203    4.6611 H   0  0  0  0  0
   15.3500    1.4939    4.5110 H   0  0  0  0  0
   16.5319   -1.9670    2.0574 H   0  0  0  0  0
   17.9358   -0.9214    2.2967 H   0  0  0  0  0
   16.9814   -0.7562    0.8076 H   0  0  0  0  0
   12.2051   -0.7154    3.9987 H   0  0  0  0  0
   10.5229   -0.4438    3.7125 H   0  0  0  0  0
   11.5347    0.8557    4.3380 H   0  0  0  0  0
    3.5350    3.1809    2.8837 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
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  2  4  1  0  0  0
  2  3  2  0  0  0
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  5 42  1  0  0  0
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  7 24  1  0  0  0
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  7 32  1  0  0  0
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  9 22  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL567770

>  <PubChem CID>
10838116

>  <Formula>
C31H50O3

>  <Molecular Weight>
470.738000

>  <IUPAC Name>
(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-methoxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid

>  <XlogP>
8.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC)C)C(=O)O

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

>  <InChI Std. ID>
InChI=1S/C31H50O3/c1-19(2)20-11-16-31(26(32)33)18-17-29(6)21(25(20)31)9-10-23-28(5)14-13-24(34-8)27(3,4)22(28)12-15-30(23,29)7/h20-25H,1,9-18H2,2-8H3,(H,32,33)/t20-,21+,22-,23+,24-,25+,28-,29+,30+,31-/m0/s1

>  <InChI Key>
CUILEYPJZZWNHU-JVRMVBBZSA-N

