
 UNII-GGT8LM8A2O

 66 69  0  0  0  0  0  0  0  0999 V2000
    3.0675    7.1728   -5.3087 C   0  0  0  0  0
    3.5404    6.6854   -3.9477 C   0  0  0  0  0
    3.2474    5.1974   -3.7580 C   0  0  0  0  0
    3.6280    4.6731   -2.3709 C   0  0  0  0  0
    5.1311    4.7405   -2.0868 C   0  0  0  0  0
    5.4743    4.0174   -0.7813 C   0  0  0  0  0
    6.9625    4.1577   -0.4015 C   0  0  0  0  0
    7.3273    5.5579    0.2172 C   0  0  0  0  0
    8.1685    4.8108    1.2687 C   0  0  0  0  0
    7.2444    3.6001    1.0476 C   0  0  0  0  0
    7.9203    3.5410   -1.5522 C   0  0  0  0  0
    8.7763    4.3268   -2.3471 C   0  0  0  0  0
    9.6493    3.7742   -3.2956 C   0  0  0  0  0
    9.6871    2.4003   -3.5100 C   0  0  0  0  0
   10.6463    1.7902   -4.5014 C   0  0  0  0  0
   11.7076    0.9241   -3.7990 C   0  0  0  0  0
   12.7031    0.3308   -4.7863 C   0  0  0  0  0
   13.3745    1.4135   -5.6169 C   0  0  0  0  0
   12.3562    2.2934   -6.3309 C   0  0  0  0  0
   11.2381    2.8682   -5.4369 C   0  0  0  0  0
   11.5489    4.2089   -4.7071 C   0  0  0  0  0
   10.3952    4.6864   -3.9845 O   0  0  0  0  0
   12.7278    4.2115   -3.7263 C   0  0  0  0  0
   11.8215    5.3198   -5.7450 C   0  0  0  0  0
   13.6990   -0.4076   -4.0842 O   0  0  0  0  0
    8.7918    1.6088   -2.7826 C   0  0  0  0  0
    7.9422    2.1597   -1.8196 C   0  0  0  0  0
    8.7417    0.2646   -3.0330 O   0  0  0  0  0
    3.2812    8.2399   -5.4241 H   0  0  0  0  0
    1.9889    7.0274   -5.4255 H   0  0  0  0  0
    3.5765    6.6352   -6.1153 H   0  0  0  0  0
    3.0417    7.2661   -3.1634 H   0  0  0  0  0
    4.6154    6.8767   -3.8631 H   0  0  0  0  0
    3.7724    4.6156   -4.5256 H   0  0  0  0  0
    2.1750    5.0204   -3.9082 H   0  0  0  0  0
    3.0815    5.2325   -1.6020 H   0  0  0  0  0
    3.2943    3.6302   -2.2996 H   0  0  0  0  0
    5.4566    5.7846   -2.0233 H   0  0  0  0  0
    5.6736    4.2847   -2.9227 H   0  0  0  0  0
    5.2095    2.9561   -0.8687 H   0  0  0  0  0
    4.8463    4.4221    0.0234 H   0  0  0  0  0
    6.4758    6.0959    0.6534 H   0  0  0  0  0
    7.8801    6.2651   -0.4047 H   0  0  0  0  0
    9.2075    4.6368    0.9657 H   0  0  0  0  0
    8.1619    5.2361    2.2753 H   0  0  0  0  0
    7.7346    2.6247    1.1157 H   0  0  0  0  0
    6.3729    3.5917    1.7139 H   0  0  0  0  0
    8.7825    5.4076   -2.2253 H   0  0  0  0  0
   10.0611    1.1194   -5.1488 H   0  0  0  0  0
   11.2399    0.0972   -3.2505 H   0  0  0  0  0
   12.2382    1.4866   -3.0241 H   0  0  0  0  0
   12.1870   -0.3741   -5.4482 H   0  0  0  0  0
   14.0361    0.9441   -6.3559 H   0  0  0  0  0
   14.0393    2.0109   -4.9860 H   0  0  0  0  0
   12.8784    3.0822   -6.8795 H   0  0  0  0  0
   11.8746    1.6746   -7.1011 H   0  0  0  0  0
   10.4156    3.1203   -6.1276 H   0  0  0  0  0
   12.5661    3.5413   -2.8802 H   0  0  0  0  0
   12.8452    5.2068   -3.2784 H   0  0  0  0  0
   13.6736    3.9634   -4.2116 H   0  0  0  0  0
   11.0109    5.3761   -6.4806 H   0  0  0  0  0
   12.7659    5.1730   -6.2770 H   0  0  0  0  0
   11.8598    6.3039   -5.2618 H   0  0  0  0  0
   14.1054    0.1827   -3.4268 H   0  0  0  0  0
    7.2759    1.5147   -1.2521 H   0  0  0  0  0
    8.0304   -0.1291   -2.5021 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  8  1  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  8 43  1  0  0  0
  9 10  1  0  0  0
  9 44  1  0  0  0
  9 45  1  0  0  0
 10 46  1  0  0  0
 10 47  1  0  0  0
 11 12  2  0  0  0
 11 27  1  0  0  0
 12 13  1  0  0  0
 12 48  1  0  0  0
 13 22  1  0  0  0
 13 14  2  0  0  0
 14 26  1  0  0  0
 14 15  1  0  0  0
 15 20  1  0  0  0
 15 16  1  0  0  0
 15 49  1  0  0  0
 16 17  1  0  0  0
 16 50  1  0  0  0
 16 51  1  0  0  0
 17 25  1  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
 19 56  1  0  0  0
 20 21  1  0  0  0
 20 57  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 21 23  1  0  0  0
 23 58  1  0  0  0
 23 59  1  0  0  0
 23 60  1  0  0  0
 24 61  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>
UNII-GGT8LM8A2O

>  <PubChem CID>
49783410

>  <Formula>
C25H38O3

>  <Molecular Weight>
386.576000

>  <IUPAC Name>
(6aR,9R,10aR)-3-(1-hexylcyclobutyl)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-1,9-diol

>  <XlogP>
7.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCCCCC1(CCC1)C2=CC3=C(C4CC(CCC4C(O3)(C)C)O)C(=C2)O

>  <Isomeric SMILES>
CCCCCCC1(CCC1)C2=CC3=C([C@@H]4C[C@@H](CC[C@H]4C(O3)(C)C)O)C(=C2)O

>  <InChI Std. ID>
InChI=1S/C25H38O3/c1-4-5-6-7-11-25(12-8-13-25)17-14-21(27)23-19-16-18(26)9-10-20(19)24(2,3)28-22(23)15-17/h14-15,18-20,26-27H,4-13,16H2,1-3H3/t18-,19-,20-/m1/s1

>  <InChI Key>
CSXKNESDVLECTJ-VAMGGRTRSA-N

