
 CHEMBL108868

 69 72  0  0  0  0  0  0  0  0999 V2000
   12.5186    5.7073    1.9756 C   0  0  0  0  0
   11.9808    4.4477    2.6375 C   0  0  0  0  0
   10.7652    4.6977    3.5344 C   0  0  0  0  0
    9.5478    5.3129    2.8388 C   0  0  0  0  0
    8.9921    4.4479    1.7034 C   0  0  0  0  0
    7.7967    5.1353    1.0311 C   0  0  0  0  0
    7.1381    4.3095   -0.1091 C   0  0  0  0  0
    6.4330    3.0595    0.4776 C   0  0  0  0  0
    5.2727    2.7357   -0.4666 C   0  0  0  0  0
    5.0388    3.9918   -1.3001 C   0  0  0  0  0
    5.9011    5.0701   -0.6535 C   0  0  0  0  0
    8.1390    4.0450   -1.2518 C   0  0  0  0  0
    8.7456    5.1273   -1.9180 C   0  0  0  0  0
    9.6653    4.9399   -2.9615 C   0  0  0  0  0
    9.9966    3.6592   -3.3966 C   0  0  0  0  0
   10.9399    3.4526   -4.5616 C   0  0  0  0  0
   12.2638    2.7863   -4.1205 C   0  0  0  0  0
   13.4206    2.9628   -5.0723 C   0  0  0  0  0
   13.3589    3.7896   -6.1270 C   0  0  0  0  0
   12.1637    4.6221   -6.4632 C   0  0  0  0  0
   11.1171    4.7714   -5.3443 C   0  0  0  0  0
   11.2856    5.9921   -4.3989 C   0  0  0  0  0
   10.1552    6.0954   -3.5037 O   0  0  0  0  0
   12.5629    6.0275   -3.5484 C   0  0  0  0  0
   11.2370    7.3060   -5.2077 C   0  0  0  0  0
   14.6434    2.1418   -4.7785 C   0  0  0  0  0
    9.4045    2.5776   -2.7330 C   0  0  0  0  0
    8.4998    2.7603   -1.6786 C   0  0  0  0  0
    9.7140    1.3076   -3.1410 O   0  0  0  0  0
   13.4131    5.4711    1.3904 H   0  0  0  0  0
   12.7924    6.4566    2.7254 H   0  0  0  0  0
   11.7868    6.1499    1.2940 H   0  0  0  0  0
   12.7776    4.0085    3.2501 H   0  0  0  0  0
   11.7420    3.7050    1.8693 H   0  0  0  0  0
   11.0631    5.3587    4.3583 H   0  0  0  0  0
   10.4699    3.7462    3.9942 H   0  0  0  0  0
    9.7987    6.3106    2.4608 H   0  0  0  0  0
    8.7627    5.4603    3.5910 H   0  0  0  0  0
    8.6930    3.4731    2.1054 H   0  0  0  0  0
    9.7722    4.2698    0.9580 H   0  0  0  0  0
    8.1158    6.1150    0.6530 H   0  0  0  0  0
    7.0443    5.3516    1.8025 H   0  0  0  0  0
    6.0050    3.2978    1.4612 H   0  0  0  0  0
    7.0882    2.1989    0.6400 H   0  0  0  0  0
    5.5080    1.8851   -1.1149 H   0  0  0  0  0
    4.3776    2.4695    0.1063 H   0  0  0  0  0
    5.3568    3.8185   -2.3346 H   0  0  0  0  0
    3.9828    4.2778   -1.3249 H   0  0  0  0  0
    6.1358    5.8724   -1.3594 H   0  0  0  0  0
    5.3365    5.5231    0.1723 H   0  0  0  0  0
    8.5076    6.1498   -1.6313 H   0  0  0  0  0
   10.4485    2.7585   -5.2589 H   0  0  0  0  0
   12.0861    1.7104   -4.0043 H   0  0  0  0  0
   12.5730    3.1398   -3.1308 H   0  0  0  0  0
   14.2063    3.8679   -6.8067 H   0  0  0  0  0
   12.5057    5.5985   -6.8180 H   0  0  0  0  0
   11.6809    4.1482   -7.3291 H   0  0  0  0  0
   10.1569    4.9421   -5.8575 H   0  0  0  0  0
   12.5735    5.2481   -2.7834 H   0  0  0  0  0
   12.6219    6.9693   -2.9883 H   0  0  0  0  0
   13.4674    5.9474   -4.1576 H   0  0  0  0  0
   10.3644    7.3259   -5.8705 H   0  0  0  0  0
   12.1366    7.4610   -5.8105 H   0  0  0  0  0
   11.1313    8.1703   -4.5408 H   0  0  0  0  0
   15.0217    2.3681   -3.7762 H   0  0  0  0  0
   15.4520    2.3356   -5.4914 H   0  0  0  0  0
   14.4045    1.0746   -4.8284 H   0  0  0  0  0
    8.0731    1.8823   -1.2073 H   0  0  0  0  0
    9.2540    0.6715   -2.5681 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  6 42  1  0  0  0
  7 11  1  0  0  0
  7  8  1  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
  8 44  1  0  0  0
  9 10  1  0  0  0
  9 45  1  0  0  0
  9 46  1  0  0  0
 10 11  1  0  0  0
 10 47  1  0  0  0
 10 48  1  0  0  0
 11 49  1  0  0  0
 11 50  1  0  0  0
 12 13  2  0  0  0
 12 28  1  0  0  0
 13 14  1  0  0  0
 13 51  1  0  0  0
 14 23  1  0  0  0
 14 15  2  0  0  0
 15 27  1  0  0  0
 15 16  1  0  0  0
 16 21  1  0  0  0
 16 17  1  0  0  0
 16 52  1  0  0  0
 17 18  1  0  0  0
 17 53  1  0  0  0
 17 54  1  0  0  0
 18 26  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 55  1  0  0  0
 20 21  1  0  0  0
 20 56  1  0  0  0
 20 57  1  0  0  0
 21 22  1  0  0  0
 21 58  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 22 24  1  0  0  0
 24 59  1  0  0  0
 24 60  1  0  0  0
 24 61  1  0  0  0
 25 62  1  0  0  0
 25 63  1  0  0  0
 25 64  1  0  0  0
 26 65  1  0  0  0
 26 66  1  0  0  0
 26 67  1  0  0  0
 27 28  2  0  0  0
 27 29  1  0  0  0
 28 68  1  0  0  0
 29 69  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL108868

>  <PubChem CID>
10982174

>  <Formula>
C27H40O2

>  <Molecular Weight>
396.615000

>  <IUPAC Name>
(6aR,10aR)-3-(1-hexylcyclopentyl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol

>  <XlogP>
8.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CCCCCCC1(CCCC1)C2=CC3=C(C4CC(=CCC4C(O3)(C)C)C)C(=C2)O

>  <Isomeric SMILES>
CCCCCCC1(CCCC1)C2=CC3=C([C@@H]4CC(=CC[C@H]4C(O3)(C)C)C)C(=C2)O

>  <InChI Std. ID>
InChI=1S/C27H40O2/c1-5-6-7-8-13-27(14-9-10-15-27)20-17-23(28)25-21-16-19(2)11-12-22(21)26(3,4)29-24(25)18-20/h11,17-18,21-22,28H,5-10,12-16H2,1-4H3/t21-,22-/m1/s1

>  <InChI Key>
FONCHEGPDSYFCG-FGZHOGPDSA-N

