
 CHEMBL3104360

 62 64  0  0  0  0  0  0  0  0999 V2000
    8.5434    9.5140    1.6983 C   0  0  0  0  0
    7.3705    8.5827    1.4368 C   0  0  0  0  0
    7.0577    7.7169    2.6600 C   0  0  0  0  0
    5.9376    6.7149    2.3837 C   0  0  0  0  0
    6.3021    5.8440    1.3008 O   0  0  0  0  0
    7.0674    4.7663    1.6288 C   0  0  0  0  0
    7.3458    4.4445    2.7796 O   0  0  0  0  0
    7.5602    4.0041    0.3787 C   0  0  0  0  0
    6.9366    2.5960    0.4890 C   0  0  0  0  0
    7.0438    4.6219   -0.9409 C   0  0  0  0  0
    9.0998    4.0164    0.3508 C   0  0  0  0  0
    9.7828    5.2477    0.3512 C   0  0  0  0  0
   11.1804    5.3212    0.3394 C   0  0  0  0  0
   11.9476    4.1603    0.3126 C   0  0  0  0  0
   13.4554    4.2330    0.3007 C   0  0  0  0  0
   14.0457    3.7579    1.6470 C   0  0  0  0  0
   15.4519    4.2233    1.9275 C   0  0  0  0  0
   16.0782    5.1164    1.1457 C   0  0  0  0  0
   15.4523    5.7559   -0.0542 C   0  0  0  0  0
   13.9198    5.6330   -0.1437 C   0  0  0  0  0
   13.1005    6.7722    0.5268 C   0  0  0  0  0
   11.6828    6.5900    0.3239 O   0  0  0  0  0
   13.3288    6.9823    2.0294 C   0  0  0  0  0
   13.3977    8.1165   -0.1735 C   0  0  0  0  0
   16.1112    3.6191    3.1341 C   0  0  0  0  0
   11.2755    2.9309    0.3016 C   0  0  0  0  0
    9.8782    2.8522    0.3223 C   0  0  0  0  0
   12.0145    1.7792    0.2614 O   0  0  0  0  0
    8.7533   10.1172    0.8091 H   0  0  0  0  0
    9.4475    8.9463    1.9429 H   0  0  0  0  0
    8.3274   10.1939    2.5284 H   0  0  0  0  0
    7.6086    7.9542    0.5718 H   0  0  0  0  0
    6.4888    9.1760    1.1684 H   0  0  0  0  0
    6.7692    8.3568    3.5014 H   0  0  0  0  0
    7.9657    7.1775    2.9540 H   0  0  0  0  0
    5.0262    7.2417    2.0801 H   0  0  0  0  0
    5.6880    6.1411    3.2840 H   0  0  0  0  0
    7.2774    2.0694    1.3881 H   0  0  0  0  0
    7.1811    1.9750   -0.3804 H   0  0  0  0  0
    5.8434    2.6559    0.5520 H   0  0  0  0  0
    7.3542    5.6661   -1.0613 H   0  0  0  0  0
    5.9485    4.6071   -0.9856 H   0  0  0  0  0
    7.4191    4.0684   -1.8098 H   0  0  0  0  0
    9.2289    6.1841    0.3678 H   0  0  0  0  0
   13.8157    3.5393   -0.4744 H   0  0  0  0  0
   14.0417    2.6599    1.6577 H   0  0  0  0  0
   13.4060    4.0585    2.4850 H   0  0  0  0  0
   17.1032    5.4073    1.3667 H   0  0  0  0  0
   15.7659    6.8026   -0.0975 H   0  0  0  0  0
   15.8936    5.2771   -0.9383 H   0  0  0  0  0
   13.6742    5.6996   -1.2167 H   0  0  0  0  0
   12.9616    6.1439    2.6244 H   0  0  0  0  0
   12.7576    7.8498    2.3839 H   0  0  0  0  0
   14.3808    7.1611    2.2679 H   0  0  0  0  0
   13.2556    8.0322   -1.2570 H   0  0  0  0  0
   14.4123    8.4764    0.0183 H   0  0  0  0  0
   12.6994    8.8929    0.1629 H   0  0  0  0  0
   15.5313    3.8442    4.0349 H   0  0  0  0  0
   17.1253    4.0031    3.2853 H   0  0  0  0  0
   16.1787    2.5319    3.0257 H   0  0  0  0  0
    9.4083    1.8743    0.3166 H   0  0  0  0  0
   11.4143    1.0169    0.2928 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
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 11  1  0  0  0
  8 10  1  0  0  0
  8  9  1  0  0  0
  9 38  1  0  0  0
  9 39  1  0  0  0
  9 40  1  0  0  0
 10 41  1  0  0  0
 10 42  1  0  0  0
 10 43  1  0  0  0
 11 12  2  0  0  0
 11 27  1  0  0  0
 12 13  1  0  0  0
 12 44  1  0  0  0
 13 22  1  0  0  0
 13 14  2  0  0  0
 14 26  1  0  0  0
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 19 20  1  0  0  0
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 21 23  1  0  0  0
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 24 55  1  0  0  0
 24 56  1  0  0  0
 24 57  1  0  0  0
 25 58  1  0  0  0
 25 59  1  0  0  0
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 26 27  2  0  0  0
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 27 61  1  0  0  0
 28 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3104360

>  <PubChem CID>
76324747

>  <Formula>
C24H34O4

>  <Molecular Weight>
386.532000

>  <IUPAC Name>
butyl 2-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-2-methylpropanoate

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C24H34O4/c1-7-8-11-27-22(26)23(3,4)16-13-19(25)21-17-12-15(2)9-10-18(17)24(5,6)28-20(21)14-16/h9,13-14,17-18,25H,7-8,10-12H2,1-6H3/t17-,18-/m1/s1

>  <InChI Key>
BCRQALSSNMYCDD-QZTJIDSGSA-N

