
 CHEMBL364058

 63 66  0  0  0  0  0  0  0  0999 V2000
    1.3917    1.9287    2.9263 C   0  0  0  0  0
    2.7654    2.0778    2.3491 C   0  0  0  0  0
    3.4707    3.0638    2.4838 O   0  0  0  0  0
    3.1015    0.9567    1.6560 O   0  0  0  0  0
    4.4304    0.9376    1.1263 C   0  0  0  0  0
    4.8055   -0.5195    0.8669 C   0  0  0  0  0
    3.9724   -1.1373   -0.2782 C   0  0  0  0  0
    4.1333   -0.3413   -1.6286 C   0  0  0  0  0
    3.1862   -0.9300   -2.6994 C   0  0  0  0  0
    3.0937   -0.0725   -3.9587 C   0  0  0  0  0
    2.6491    1.3658   -3.6659 C   0  0  0  0  0
    2.5925    2.0912   -4.9958 C   0  0  0  0  0
    1.5841    2.0923   -5.6935 O   0  0  0  0  0
    3.7727    2.5598   -5.4572 O   0  0  0  0  0
    4.6520    3.2725   -4.5721 C   0  0  0  0  0
    4.8048    2.5988   -3.2081 C   0  0  0  0  0
    3.4877    2.0969   -2.5904 C   0  0  0  0  0
    3.6855    1.1427   -1.3499 C   0  0  0  0  0
    4.5362    1.7013   -0.1966 C   0  0  0  0  0
    5.2933    2.6599   -0.3237 O   0  0  0  0  0
    2.6727    3.3367   -2.1198 C   0  0  0  0  0
    6.0181    3.3654   -5.2661 C   0  0  0  0  0
    6.0161    4.0384   -6.6236 C   0  0  0  0  0
    7.4893    4.3411   -6.8081 C   0  0  0  0  0
    8.0258    4.5966   -5.5016 O   0  0  0  0  0
    7.0558    4.1914   -4.5245 C   0  0  0  0  0
    5.5949   -0.4658   -2.1272 C   0  0  0  0  0
    4.3142   -2.6208   -0.3699 C   0  0  0  0  0
    5.4369   -3.0857   -0.2314 O   0  0  0  0  0
    3.1889   -3.3512   -0.6017 O   0  0  0  0  0
    3.4120   -4.7627   -0.6344 C   0  0  0  0  0
    0.6556    1.8688    2.1212 H   0  0  0  0  0
    1.1653    2.7981    3.5499 H   0  0  0  0  0
    1.3487    1.0351    3.5548 H   0  0  0  0  0
    5.1404    1.3591    1.8496 H   0  0  0  0  0
    4.6403   -1.1036    1.7814 H   0  0  0  0  0
    5.8765   -0.5912    0.6400 H   0  0  0  0  0
    2.9184   -1.0860    0.0327 H   0  0  0  0  0
    3.5115   -1.9371   -2.9874 H   0  0  0  0  0
    2.1769   -1.0381   -2.2804 H   0  0  0  0  0
    4.0454   -0.0778   -4.5017 H   0  0  0  0  0
    2.3723   -0.5399   -4.6425 H   0  0  0  0  0
    1.6117    1.3161   -3.3027 H   0  0  0  0  0
    4.2377    4.2811   -4.4517 H   0  0  0  0  0
    5.5028    1.7749   -3.3227 H   0  0  0  0  0
    5.2973    3.3161   -2.5440 H   0  0  0  0  0
    2.6745    1.0657   -0.9163 H   0  0  0  0  0
    1.7236    3.0352   -1.6609 H   0  0  0  0  0
    2.4270    4.0064   -2.9507 H   0  0  0  0  0
    3.2222    3.9257   -1.3786 H   0  0  0  0  0
    6.4110    2.3487   -5.4167 H   0  0  0  0  0
    5.4417    4.9715   -6.5909 H   0  0  0  0  0
    5.6154    3.4130   -7.4262 H   0  0  0  0  0
    8.0224    3.4781   -7.2223 H   0  0  0  0  0
    7.6665    5.2043   -7.4549 H   0  0  0  0  0
    7.5571    3.6268   -3.7326 H   0  0  0  0  0
    6.6244    5.0989   -4.0879 H   0  0  0  0  0
    5.7199   -0.1647   -3.1677 H   0  0  0  0  0
    5.9412   -1.5032   -2.1068 H   0  0  0  0  0
    6.2916    0.1250   -1.5256 H   0  0  0  0  0
    2.4408   -5.2572   -0.7185 H   0  0  0  0  0
    3.8908   -5.1012    0.2905 H   0  0  0  0  0
    4.0182   -5.0296   -1.5052 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  1  0  0  0
  5 19  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  7 28  1  0  0  0
  7 38  1  0  0  0
  8 18  1  0  0  0
  8  9  1  0  0  0
  8 27  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 17  1  0  0  0
 11 12  1  0  0  0
 11 43  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 22  1  0  0  0
 15 44  1  0  0  0
 16 17  1  0  0  0
 16 45  1  0  0  0
 16 46  1  0  0  0
 17 18  1  0  0  0
 17 21  1  0  0  0
 18 19  1  0  0  0
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 19 20  2  0  0  0
 21 48  1  0  0  0
 21 49  1  0  0  0
 21 50  1  0  0  0
 22 26  1  0  0  0
 22 23  1  0  0  0
 22 51  1  0  0  0
 23 24  1  0  0  0
 23 52  1  0  0  0
 23 53  1  0  0  0
 24 25  1  0  0  0
 24 54  1  0  0  0
 24 55  1  0  0  0
 25 26  1  0  0  0
 26 56  1  0  0  0
 26 57  1  0  0  0
 27 58  1  0  0  0
 27 59  1  0  0  0
 27 60  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 31  1  0  0  0
 31 61  1  0  0  0
 31 62  1  0  0  0
 31 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL364058

>  <PubChem CID>
11351067

>  <Formula>
C23H32O8

>  <Molecular Weight>
436.501000

>  <IUPAC Name>
methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-4,10-dioxo-2-(oxolan-3-yl)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(=O)OC1CC(C2(CCC3C(=O)OC(CC3(C2C1=O)C)C4CCOC4)C)C(=O)OC

>  <Isomeric SMILES>
CC(=O)O[C@H]1C[C@H]([C@@]2(CC[C@H]3C(=O)O[C@@H](C[C@@]3([C@H]2C1=O)C)C4CCOC4)C)C(=O)OC

>  <InChI Std. ID>
InChI=1S/C23H32O8/c1-12(24)30-16-9-15(20(26)28-4)22(2)7-5-14-21(27)31-17(13-6-8-29-11-13)10-23(14,3)19(22)18(16)25/h13-17,19H,5-11H2,1-4H3/t13?,14-,15-,16-,17-,19-,22-,23-/m0/s1

>  <InChI Key>
BZHHZFMVJDKCIW-OMLLRXPVSA-N

