
 CHEMBL2063140

 78 80  0  0  0  0  0  0  0  0999 V2000
    3.3224    8.0063    3.9153 C   0  0  0  0  0
    4.2211    6.8458    4.3658 C   0  0  0  0  0
    4.0256    6.5509    5.8636 C   0  0  0  0  0
    2.6838    5.8865    6.1753 C   0  0  0  0  0
    2.4343    4.6429    5.3250 C   0  0  0  0  0
    2.6489    4.9097    3.8330 C   0  0  0  0  0
    4.0000    5.5784    3.4934 C   0  0  0  0  0
    5.2301    4.6382    3.6029 C   0  0  0  0  0
    5.1504    3.3830    2.7233 C   0  0  0  0  0
    6.3984    2.4642    2.7472 C   0  0  0  0  0
    6.6741    1.8987    4.1567 C   0  0  0  0  0
    7.9374    1.0321    4.2333 C   0  0  0  0  0
    9.1727    1.6974    3.6023 C   0  0  0  0  0
    8.9018    2.1641    2.1574 C   0  0  0  0  0
    7.6819    3.1286    2.2344 C   0  0  0  0  0
    7.6456    3.7724    0.8604 C   0  0  0  0  0
    9.1250    3.9576    0.5115 C   0  0  0  0  0
    9.9651    3.1298    1.5382 C   0  0  0  0  0
   11.2532    2.5572    0.8682 C   0  0  0  0  0
   12.1158    3.7115    0.3201 C   0  0  0  0  0
   12.0998    1.6729    1.8113 C   0  0  0  0  0
   13.3885    1.0787    1.2066 C   0  0  0  0  0
   13.1195    0.1482    0.0169 C   0  0  0  0  0
   14.3668   -0.4703   -0.6453 C   0  0  0  0  0
   15.2333    0.5792   -1.3398 C   0  0  0  0  0
   15.2060   -1.2989    0.3260 C   0  0  0  0  0
    8.6738    0.9395    1.2382 C   0  0  0  0  0
    3.2877    3.5954    5.7762 O   0  0  0  0  0
    3.5183    8.2592    2.8689 H   0  0  0  0  0
    3.5228    8.9005    4.5147 H   0  0  0  0  0
    2.2581    7.7747    4.0104 H   0  0  0  0  0
    5.2545    7.1905    4.2276 H   0  0  0  0  0
    4.1113    7.4786    6.4419 H   0  0  0  0  0
    4.8366    5.9023    6.2162 H   0  0  0  0  0
    2.6675    5.6194    7.2384 H   0  0  0  0  0
    1.8745    6.6066    6.0130 H   0  0  0  0  0
    1.4054    4.3031    5.4887 H   0  0  0  0  0
    2.5331    3.9805    3.2674 H   0  0  0  0  0
    1.8419    5.5675    3.4862 H   0  0  0  0  0
    3.9490    5.8932    2.4417 H   0  0  0  0  0
    5.3864    4.3498    4.6446 H   0  0  0  0  0
    6.1146    5.2172    3.3107 H   0  0  0  0  0
    4.9493    3.6838    1.6878 H   0  0  0  0  0
    4.2971    2.7723    3.0355 H   0  0  0  0  0
    6.1495    1.6214    2.0910 H   0  0  0  0  0
    6.7959    2.7178    4.8735 H   0  0  0  0  0
    5.8115    1.3114    4.4958 H   0  0  0  0  0
    7.7450    0.0688    3.7486 H   0  0  0  0  0
    8.1502    0.8055    5.2845 H   0  0  0  0  0
   10.0051    0.9908    3.6487 H   0  0  0  0  0
    9.4628    2.5563    4.2231 H   0  0  0  0  0
    7.9364    3.9296    2.9463 H   0  0  0  0  0
    7.1564    3.1217    0.1256 H   0  0  0  0  0
    7.1133    4.7281    0.8599 H   0  0  0  0  0
    9.2947    3.6314   -0.5206 H   0  0  0  0  0
    9.4008    5.0153    0.5726 H   0  0  0  0  0
   10.2872    3.8235    2.3292 H   0  0  0  0  0
   10.9395    1.9514    0.0112 H   0  0  0  0  0
   12.5154    4.3236    1.1362 H   0  0  0  0  0
   11.5488    4.3690   -0.3452 H   0  0  0  0  0
   12.9567    3.3383   -0.2709 H   0  0  0  0  0
   11.5022    0.8292    2.1642 H   0  0  0  0  0
   12.3747    2.2559    2.7003 H   0  0  0  0  0
   13.8916    0.5131    1.9995 H   0  0  0  0  0
   14.0768    1.8818    0.9253 H   0  0  0  0  0
   12.5663    0.6883   -0.7593 H   0  0  0  0  0
   12.4634   -0.6654    0.3521 H   0  0  0  0  0
   14.0019   -1.1535   -1.4244 H   0  0  0  0  0
   15.7104    1.2550   -0.6229 H   0  0  0  0  0
   14.6365    1.1823   -2.0333 H   0  0  0  0  0
   16.0280    0.0975   -1.9206 H   0  0  0  0  0
   15.6944   -0.6728    1.0785 H   0  0  0  0  0
   15.9922   -1.8397   -0.2133 H   0  0  0  0  0
   14.5873   -2.0404    0.8425 H   0  0  0  0  0
    9.5256    0.2520    1.2803 H   0  0  0  0  0
    8.5431    1.2242    0.1903 H   0  0  0  0  0
    7.7939    0.3547    1.5201 H   0  0  0  0  0
    3.1055    2.8123    5.2292 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 28  1  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  6 39  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  8 42  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
  9 44  1  0  0  0
 10 11  1  0  0  0
 10 15  1  0  0  0
 10 45  1  0  0  0
 11 12  1  0  0  0
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 12 13  1  0  0  0
 12 48  1  0  0  0
 12 49  1  0  0  0
 13 14  1  0  0  0
 13 50  1  0  0  0
 13 51  1  0  0  0
 14 18  1  0  0  0
 14 15  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 52  1  0  0  0
 16 17  1  0  0  0
 16 53  1  0  0  0
 16 54  1  0  0  0
 17 18  1  0  0  0
 17 55  1  0  0  0
 17 56  1  0  0  0
 18 19  1  0  0  0
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 19 21  1  0  0  0
 19 20  1  0  0  0
 19 58  1  0  0  0
 20 59  1  0  0  0
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 20 61  1  0  0  0
 21 22  1  0  0  0
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 21 63  1  0  0  0
 22 23  1  0  0  0
 22 64  1  0  0  0
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 23 24  1  0  0  0
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 24 26  1  0  0  0
 24 25  1  0  0  0
 24 68  1  0  0  0
 25 69  1  0  0  0
 25 70  1  0  0  0
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 27 75  1  0  0  0
 27 76  1  0  0  0
 27 77  1  0  0  0
 28 78  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2063140

>  <PubChem CID>
16127573

>  <Formula>
C27H50O

>  <Molecular Weight>
390.696000

>  <IUPAC Name>
(1S)-3-[2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]ethyl]-4-methylcyclohexan-1-ol

>  <XlogP>
10.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
1

>  <Canonical SMILES>
CC1CCC(CC1CCC2CCCC3(C2CCC3C(C)CCCC(C)C)C)O

>  <Isomeric SMILES>
CC1CC[C@@H](CC1CCC2CCC[C@]3([C@H]2CC[C@@H]3[C@H](C)CCCC(C)C)C)O

>  <InChI Std. ID>
InChI=1S/C27H50O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h19-26,28H,6-18H2,1-5H3/t20?,21-,22?,23?,24+,25-,26+,27-/m1/s1

>  <InChI Key>
AJPYMSBMJSHYEA-ITLXEDBLSA-N

