
 CHEMBL116769

 74 76  0  0  0  0  0  0  0  0999 V2000
    1.4626    4.6910   -5.1127 C   0  0  0  0  0
    2.9573    4.5477   -4.8733 C   0  0  0  0  0
    3.2975    4.6357   -3.3857 C   0  0  0  0  0
    4.8032    4.5012   -3.1486 C   0  0  0  0  0
    5.1391    4.5724   -1.6555 C   0  0  0  0  0
    6.6516    4.4537   -1.4195 C   0  0  0  0  0
    7.1091    4.4883    0.0705 C   0  0  0  0  0
    6.6255    5.7920    0.7518 C   0  0  0  0  0
    6.4642    3.3233    0.8615 C   0  0  0  0  0
    8.6519    4.3776    0.0788 C   0  0  0  0  0
    9.4751    5.5159    0.0889 C   0  0  0  0  0
   10.8746    5.4204    0.1037 C   0  0  0  0  0
   11.5104    4.1768    0.0765 C   0  0  0  0  0
   13.0206    4.0726    0.0495 C   0  0  0  0  0
   13.5987    3.3826    1.3047 C   0  0  0  0  0
   15.1320    3.4012    1.3834 C   0  0  0  0  0
   15.7167    4.7900    1.1102 C   0  0  0  0  0
   15.1737    5.3885   -0.1758 C   0  0  0  0  0
   13.6408    5.4533   -0.2507 C   0  0  0  0  0
   12.9163    6.6178    0.5031 C   0  0  0  0  0
   11.5264    6.6255    0.1052 O   0  0  0  0  0
   12.9393    6.5838    2.0414 C   0  0  0  0  0
   13.4996    7.9825    0.0210 C   0  0  0  0  0
   12.7984    9.2391    0.5662 C   0  0  0  0  0
   13.4112   10.5058   -0.0325 C   0  0  0  0  0
   12.5122   12.2530    0.8102 I   0  0  0  0  0
   15.5930    2.8772    2.7501 C   0  0  0  0  0
   17.0114    2.8305    2.8293 O   0  0  0  0  0
   10.6961    3.0397    0.0176 C   0  0  0  0  0
    9.2985    3.1318    0.0204 C   0  0  0  0  0
   11.2847    1.8068   -0.0710 O   0  0  0  0  0
    1.2414    4.6198   -6.1824 H   0  0  0  0  0
    1.0991    5.6593   -4.7546 H   0  0  0  0  0
    0.9050    3.9023   -4.5974 H   0  0  0  0  0
    3.4866    5.3339   -5.4241 H   0  0  0  0  0
    3.2951    3.5854   -5.2759 H   0  0  0  0  0
    2.7671    3.8449   -2.8410 H   0  0  0  0  0
    2.9471    5.5945   -2.9849 H   0  0  0  0  0
    5.3313    5.3000   -3.6831 H   0  0  0  0  0
    5.1564    3.5475   -3.5590 H   0  0  0  0  0
    4.6106    3.7664   -1.1351 H   0  0  0  0  0
    4.7686    5.5219   -1.2544 H   0  0  0  0  0
    7.1506    5.2652   -1.9678 H   0  0  0  0  0
    7.0013    3.5208   -1.8830 H   0  0  0  0  0
    6.8646    6.6792    0.1551 H   0  0  0  0  0
    7.0809    5.9150    1.7419 H   0  0  0  0  0
    5.5393    5.7952    0.8973 H   0  0  0  0  0
    6.5695    2.3644    0.3430 H   0  0  0  0  0
    5.3899    3.4805    1.0113 H   0  0  0  0  0
    6.9161    3.2216    1.8553 H   0  0  0  0  0
    9.0475    6.5156    0.0853 H   0  0  0  0  0
   13.2809    3.4334   -0.8079 H   0  0  0  0  0
   13.2790    2.3331    1.3267 H   0  0  0  0  0
   13.1795    3.8115    2.2182 H   0  0  0  0  0
   15.5244    2.7274    0.6089 H   0  0  0  0  0
   16.8073    4.7180    1.0216 H   0  0  0  0  0
   15.5296    5.4578    1.9536 H   0  0  0  0  0
   15.6301    6.3657   -0.3514 H   0  0  0  0  0
   15.5212    4.7606   -1.0080 H   0  0  0  0  0
   13.4189    5.6400   -1.3154 H   0  0  0  0  0
   12.5088    5.6697    2.4496 H   0  0  0  0  0
   12.2974    7.3677    2.4579 H   0  0  0  0  0
   13.9408    6.7261    2.4483 H   0  0  0  0  0
   13.4433    8.0197   -1.0746 H   0  0  0  0  0
   14.5568    8.0530    0.2973 H   0  0  0  0  0
   12.9039    9.2787    1.6553 H   0  0  0  0  0
   11.7259    9.2008    0.3422 H   0  0  0  0  0
   13.2752   10.5130   -1.1209 H   0  0  0  0  0
   14.4908   10.5286    0.1608 H   0  0  0  0  0
   15.2077    1.8684    2.9367 H   0  0  0  0  0
   15.2354    3.5266    3.5580 H   0  0  0  0  0
   17.3232    2.2315    2.1304 H   0  0  0  0  0
    8.7125    2.2198   -0.0403 H   0  0  0  0  0
   10.5905    1.1287   -0.1078 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
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  4  5  1  0  0  0
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  5  6  1  0  0  0
  5 41  1  0  0  0
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  6  7  1  0  0  0
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  7 10  1  0  0  0
  7  9  1  0  0  0
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  8 45  1  0  0  0
  8 46  1  0  0  0
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  9 48  1  0  0  0
  9 49  1  0  0  0
  9 50  1  0  0  0
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 10 30  1  0  0  0
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 12 21  1  0  0  0
 12 13  2  0  0  0
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 14 19  1  0  0  0
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 15 16  1  0  0  0
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 24 25  1  0  0  0
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 27 28  1  0  0  0
 27 70  1  0  0  0
 27 71  1  0  0  0
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 29 31  1  0  0  0
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 31 74  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL116769

>  <PubChem CID>
10530534

>  <Formula>
C27H43IO3

>  <Molecular Weight>
542.542000

>  <IUPAC Name>
(6S,6aR,9R,10aR)-9-(hydroxymethyl)-6-(3-iodopropyl)-6-methyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol

>  <XlogP>
8.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCCCCC(C)(C)C1=CC2=C(C3CC(CCC3C(O2)(C)CCCI)CO)C(=C1)O

>  <Isomeric SMILES>
CCCCCCC(C)(C)C1=CC2=C([C@@H]3C[C@@H](CC[C@H]3[C@](O2)(C)CCCI)CO)C(=C1)O

>  <InChI Std. ID>
InChI=1S/C27H43IO3/c1-5-6-7-8-12-26(2,3)20-16-23(30)25-21-15-19(18-29)10-11-22(21)27(4,13-9-14-28)31-24(25)17-20/h16-17,19,21-22,29-30H,5-15,18H2,1-4H3/t19-,21-,22-,27+/m1/s1

>  <InChI Key>
FGPMIFWWXRALGV-UOTIDGTBSA-N

