
 CHEMBL265195

 68 72  0  0  0  0  0  0  0  0999 V2000
    1.3194   -0.3924    1.3375 C   0  0  0  0  0
    2.6586    0.0592    0.6797 C   0  0  0  0  0
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    7.7699   -3.8404   -2.0684 C   0  0  0  0  0
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   12.2462   -3.0298   -1.0247 O   0  0  0  0  0
    3.0118    0.6086    3.9798 C   0  0  0  0  0
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    3.2757    1.8572   -0.4107 H   0  0  0  0  0
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    4.6720    2.5039    1.5479 H   0  0  0  0  0
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    6.1671    1.0100    2.5843 H   0  0  0  0  0
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    3.2090   -2.9060   -1.1374 H   0  0  0  0  0
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   10.2640   -2.0502    0.3294 H   0  0  0  0  0
    9.4554   -4.1521   -3.3743 H   0  0  0  0  0
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    3.0128    1.4046    4.7315 H   0  0  0  0  0
    7.5198    0.6001    6.5127 H   0  0  0  0  0
   10.2922    3.0643    4.7893 H   0  0  0  0  0
    7.9549    3.6275    3.4289 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  2 17  1  0  0  0
  2 12  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 43  1  0  0  0
  3 44  1  0  0  0
  4  5  1  0  0  0
  4 45  1  0  0  0
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  5 11  1  0  0  0
  5  6  1  0  0  0
  5 47  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
  9 48  1  0  0  0
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 35 39  1  0  0  0
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 36 66  1  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 38 67  1  0  0  0
 39 68  1  0  0  0
M  CHG  2  31   1  33  -1
M  END

>  <Chemical Name>
CHEMBL265195

>  <PubChem CID>
24854177

>  <Formula>
C28H29NO10

>  <Molecular Weight>
539.537000

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

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC12CCC3C(=O)OC(CC3(C1C(=O)C(CC2C(=O)OC)OC(=O)C4=CC=C(C=C4)[N+](=O)[O-])C)C5=COC=C5

>  <Isomeric SMILES>
C[C@@]12CC[C@H]3C(=O)O[C@@H](C[C@@]3([C@H]1C(=O)[C@H](C[C@H]2C(=O)OC)OC(=O)C4=CC=C(C=C4)[N+](=O)[O-])C)C5=COC=C5

>  <InChI Std. ID>
InChI=1S/C28H29NO10/c1-27-10-8-18-26(33)39-21(16-9-11-37-14-16)13-28(18,2)23(27)22(30)20(12-19(27)25(32)36-3)38-24(31)15-4-6-17(7-5-15)29(34)35/h4-7,9,11,14,18-21,23H,8,10,12-13H2,1-3H3/t18-,19-,20-,21-,23-,27-,28-/m0/s1

>  <InChI Key>
AIYZBEMRHIYEJI-XAGHGKQISA-N

