
 CHEMBL3104362

 63 66  0  0  0  0  0  0  0  0999 V2000
   10.6709    0.4908    4.3397 C   0  0  0  0  0
    9.5315    1.4760    4.5454 C   0  0  0  0  0
    8.8352    1.8060    3.2287 C   0  0  0  0  0
    7.6703    2.7684    3.4340 C   0  0  0  0  0
    7.0347    3.0219    2.1710 O   0  0  0  0  0
    7.5039    4.0954    1.4591 C   0  0  0  0  0
    8.3945    4.8356    1.8730 O   0  0  0  0  0
    6.7582    4.2311    0.0702 C   0  0  0  0  0
    5.2427    3.7860    0.0449 C   0  0  0  0  0
    4.9545    5.0024   -0.8492 C   0  0  0  0  0
    6.1871    5.6729   -0.2222 C   0  0  0  0  0
    7.7229    3.5647   -1.0433 C   0  0  0  0  0
    8.6148    4.3251   -1.8229 C   0  0  0  0  0
    9.4454    3.7553   -2.7976 C   0  0  0  0  0
    9.4225    2.3837   -3.0357 C   0  0  0  0  0
   10.2903    1.7719   -4.1105 C   0  0  0  0  0
   11.4188    0.9058   -3.5073 C   0  0  0  0  0
   12.5881    0.6506   -4.4251 C   0  0  0  0  0
   12.7167    1.2691   -5.6090 C   0  0  0  0  0
   11.7433    2.2781   -6.1311 C   0  0  0  0  0
   10.7729    2.8614   -5.0884 C   0  0  0  0  0
   11.2463    4.1468   -4.3536 C   0  0  0  0  0
   10.2137    4.6528   -3.4811 O   0  0  0  0  0
   12.5331    4.0269   -3.5267 C   0  0  0  0  0
   11.4580    5.2906   -5.3691 C   0  0  0  0  0
   13.5983   -0.3480   -3.9375 C   0  0  0  0  0
    8.5623    1.6044   -2.2558 C   0  0  0  0  0
    7.7366    2.1767   -1.2817 C   0  0  0  0  0
    8.5232    0.2530   -2.4642 O   0  0  0  0  0
   11.1623    0.2748    5.2935 H   0  0  0  0  0
   11.4219    0.8963    3.6542 H   0  0  0  0  0
   10.3023   -0.4535    3.9262 H   0  0  0  0  0
    9.9257    2.3937    4.9970 H   0  0  0  0  0
    8.8109    1.0494    5.2527 H   0  0  0  0  0
    8.4641    0.8887    2.7543 H   0  0  0  0  0
    9.5522    2.2393    2.5207 H   0  0  0  0  0
    7.9878    3.6981    3.9205 H   0  0  0  0  0
    6.9148    2.3118    4.0827 H   0  0  0  0  0
    4.7411    3.8366    1.0194 H   0  0  0  0  0
    5.0132    2.8177   -0.4075 H   0  0  0  0  0
    5.0581    4.7985   -1.9212 H   0  0  0  0  0
    3.9999    5.5052   -0.6761 H   0  0  0  0  0
    6.7526    6.3182   -0.8983 H   0  0  0  0  0
    5.9582    6.2503    0.6826 H   0  0  0  0  0
    8.6766    5.4015   -1.6708 H   0  0  0  0  0
    9.6520    1.1001   -4.7053 H   0  0  0  0  0
   10.9935   -0.0653   -3.2212 H   0  0  0  0  0
   11.7959    1.3430   -2.5757 H   0  0  0  0  0
   13.5619    1.0381   -6.2543 H   0  0  0  0  0
   12.2986    3.0711   -6.6394 H   0  0  0  0  0
   11.1561    1.7797   -6.9140 H   0  0  0  0  0
    9.8772    3.1705   -5.6529 H   0  0  0  0  0
   12.4042    3.3859   -2.6522 H   0  0  0  0  0
   12.8150    5.0053   -3.1172 H   0  0  0  0  0
   13.3753    3.6629   -4.1209 H   0  0  0  0  0
   10.5763    5.4141   -6.0084 H   0  0  0  0  0
   12.3319    5.1308   -6.0067 H   0  0  0  0  0
   11.5932    6.2491   -4.8527 H   0  0  0  0  0
   14.0265   -0.0202   -2.9848 H   0  0  0  0  0
   14.4231   -0.4793   -4.6460 H   0  0  0  0  0
   13.1268   -1.3251   -3.7907 H   0  0  0  0  0
    7.0818    1.5421   -0.6889 H   0  0  0  0  0
    7.8940   -0.1462   -1.8418 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
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 11  1  0  0  0
  8  9  1  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 10 42  1  0  0  0
 11 43  1  0  0  0
 11 44  1  0  0  0
 12 13  2  0  0  0
 12 28  1  0  0  0
 13 14  1  0  0  0
 13 45  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 46  1  0  0  0
 17 18  1  0  0  0
 17 47  1  0  0  0
 17 48  1  0  0  0
 18 26  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 49  1  0  0  0
 20 21  1  0  0  0
 20 50  1  0  0  0
 20 51  1  0  0  0
 21 22  1  0  0  0
 21 52  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 22 24  1  0  0  0
 24 53  1  0  0  0
 24 54  1  0  0  0
 24 55  1  0  0  0
 25 56  1  0  0  0
 25 57  1  0  0  0
 25 58  1  0  0  0
 26 59  1  0  0  0
 26 60  1  0  0  0
 26 61  1  0  0  0
 27 28  2  0  0  0
 27 29  1  0  0  0
 28 62  1  0  0  0
 29 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3104362

>  <PubChem CID>
76310146

>  <Formula>
C25H34O4

>  <Molecular Weight>
398.543000

>  <IUPAC Name>
butyl 1-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]cyclobutane-1-carboxylate

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCOC(=O)C1(CCC1)C2=CC3=C(C4CC(=CCC4C(O3)(C)C)C)C(=C2)O

>  <Isomeric SMILES>
CCCCOC(=O)C1(CCC1)C2=CC3=C([C@@H]4CC(=CC[C@H]4C(O3)(C)C)C)C(=C2)O

>  <InChI Std. ID>
InChI=1S/C25H34O4/c1-5-6-12-28-23(27)25(10-7-11-25)17-14-20(26)22-18-13-16(2)8-9-19(18)24(3,4)29-21(22)15-17/h8,14-15,18-19,26H,5-7,9-13H2,1-4H3/t18-,19-/m1/s1

>  <InChI Key>
COSYJOFWOYTJSX-RTBURBONSA-N

