
 CHEMBL432107

 66 68  0  0  0  0  0  0  0  0999 V2000
    1.4472    4.5537   -5.1072 C   0  0  0  0  0
    2.9444    4.4497   -4.8637 C   0  0  0  0  0
    3.2738    4.5012   -3.3721 C   0  0  0  0  0
    4.7816    4.4065   -3.1306 C   0  0  0  0  0
    5.1091    4.4420   -1.6346 C   0  0  0  0  0
    6.6237    4.3661   -1.3984 C   0  0  0  0  0
    7.0796    4.3683    0.0924 C   0  0  0  0  0
    6.5501    5.6305    0.8157 C   0  0  0  0  0
    6.4784    3.1555    0.8439 C   0  0  0  0  0
    8.6253    4.3140    0.0918 C   0  0  0  0  0
    9.4032    5.4837    0.1223 C   0  0  0  0  0
   10.8051    5.4451    0.1069 C   0  0  0  0  0
   11.4829    4.2308    0.0317 C   0  0  0  0  0
   12.9918    4.1879   -0.0053 C   0  0  0  0  0
   13.5667    3.5916    1.2996 C   0  0  0  0  0
   15.0117    3.9265    1.5776 C   0  0  0  0  0
   15.6856    4.8248    0.8408 C   0  0  0  0  0
   15.0953    5.5765   -0.3101 C   0  0  0  0  0
   13.5578    5.5707   -0.3831 C   0  0  0  0  0
   12.8316    6.7296    0.3553 C   0  0  0  0  0
   11.4066    6.6708    0.1350 O   0  0  0  0  0
   13.0636    6.8245    1.8690 C   0  0  0  0  0
   13.2401    8.0867   -0.2573 C   0  0  0  0  0
   15.6524    3.2202    2.7420 C   0  0  0  0  0
   16.0773    1.9237    2.3552 O   0  0  0  0  0
   10.7172    3.0614   -0.0260 C   0  0  0  0  0
    9.3180    3.0955   -0.0006 C   0  0  0  0  0
   11.3611    1.8568   -0.1218 O   0  0  0  0  0
    1.2336    4.5101   -6.1799 H   0  0  0  0  0
    1.0515    5.4984   -4.7204 H   0  0  0  0  0
    0.9120    3.7319   -4.6206 H   0  0  0  0  0
    3.4513    5.2691   -5.3861 H   0  0  0  0  0
    3.3142    3.5120   -5.2941 H   0  0  0  0  0
    2.7660    3.6775   -2.8553 H   0  0  0  0  0
    2.8916    5.4357   -2.9432 H   0  0  0  0  0
    5.2868    5.2374   -3.6381 H   0  0  0  0  0
    5.1663    3.4774   -3.5686 H   0  0  0  0  0
    4.6064    3.6034   -1.1415 H   0  0  0  0  0
    4.7068    5.3660   -1.2057 H   0  0  0  0  0
    7.0957    5.2110   -1.9199 H   0  0  0  0  0
    7.0053    3.4606   -1.8912 H   0  0  0  0  0
    6.7539    6.5448    0.2475 H   0  0  0  0  0
    7.0035    5.7388    1.8083 H   0  0  0  0  0
    5.4649    5.5887    0.9627 H   0  0  0  0  0
    6.6193    2.2181    0.2947 H   0  0  0  0  0
    5.3990    3.2678    0.9972 H   0  0  0  0  0
    6.9338    3.0385    1.8346 H   0  0  0  0  0
    8.9368    6.4651    0.1527 H   0  0  0  0  0
   13.2844    3.5132   -0.8241 H   0  0  0  0  0
   13.4682    2.4996    1.2511 H   0  0  0  0  0
   12.9685    3.8963    2.1666 H   0  0  0  0  0
   16.7337    5.0235    1.0589 H   0  0  0  0  0
   15.4853    6.5977   -0.2993 H   0  0  0  0  0
   15.4902    5.1185   -1.2266 H   0  0  0  0  0
   13.3073    5.7117   -1.4478 H   0  0  0  0  0
   12.6163    5.9875    2.4094 H   0  0  0  0  0
   12.5692    7.7164    2.2751 H   0  0  0  0  0
   14.1253    6.8918    2.1227 H   0  0  0  0  0
   13.1145    8.0780   -1.3463 H   0  0  0  0  0
   14.2744    8.3583   -0.0275 H   0  0  0  0  0
   12.5941    8.8918    0.1147 H   0  0  0  0  0
   14.9474    3.1265    3.5737 H   0  0  0  0  0
   16.5254    3.7644    3.1153 H   0  0  0  0  0
   15.4648    1.5967    1.6763 H   0  0  0  0  0
    8.7691    2.1620   -0.0676 H   0  0  0  0  0
   10.6971    1.1500   -0.1778 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  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  6 41  1  0  0  0
  7 10  1  0  0  0
  7  9  1  0  0  0
  7  8  1  0  0  0
  8 42  1  0  0  0
  8 43  1  0  0  0
  8 44  1  0  0  0
  9 45  1  0  0  0
  9 46  1  0  0  0
  9 47  1  0  0  0
 10 11  2  0  0  0
 10 27  1  0  0  0
 11 12  1  0  0  0
 11 48  1  0  0  0
 12 21  1  0  0  0
 12 13  2  0  0  0
 13 26  1  0  0  0
 13 14  1  0  0  0
 14 19  1  0  0  0
 14 15  1  0  0  0
 14 49  1  0  0  0
 15 16  1  0  0  0
 15 50  1  0  0  0
 15 51  1  0  0  0
 16 24  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 52  1  0  0  0
 18 19  1  0  0  0
 18 53  1  0  0  0
 18 54  1  0  0  0
 19 20  1  0  0  0
 19 55  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 20 22  1  0  0  0
 22 56  1  0  0  0
 22 57  1  0  0  0
 22 58  1  0  0  0
 23 59  1  0  0  0
 23 60  1  0  0  0
 23 61  1  0  0  0
 24 25  1  0  0  0
 24 62  1  0  0  0
 24 63  1  0  0  0
 25 64  1  0  0  0
 26 27  2  0  0  0
 26 28  1  0  0  0
 27 65  1  0  0  0
 28 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL432107

>  <PubChem CID>
15614389

>  <Formula>
C25H38O3

>  <Molecular Weight>
386.576000

>  <IUPAC Name>
(6aR)-9-(hydroxymethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol

>  <XlogP>
6.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

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

>  <Isomeric SMILES>
CCCCCCC(C)(C)C1=CC2=C(C3CC(=CC[C@H]3C(O2)(C)C)CO)C(=C1)O

>  <InChI Std. ID>
InChI=1S/C25H38O3/c1-6-7-8-9-12-24(2,3)18-14-21(27)23-19-13-17(16-26)10-11-20(19)25(4,5)28-22(23)15-18/h10,14-15,19-20,26-27H,6-9,11-13,16H2,1-5H3/t19?,20-/m1/s1

>  <InChI Key>
SSQJFGMEZBFMNV-GFOWMXPYSA-N

