
 CHEMBL269849

 65 69  0  0  0  0  0  0  0  0999 V2000
    1.2229   -0.7642    1.5507 C   0  0  0  0  0
    2.4708   -0.0433    0.9585 C   0  0  0  0  0
    2.0374    1.4214    0.6652 C   0  0  0  0  0
    1.9863    2.3187    1.9080 C   0  0  0  0  0
    3.3249    2.2941    2.6550 C   0  0  0  0  0
    3.4050    3.3419    3.7519 C   0  0  0  0  0
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    8.1853   -1.7463    1.2102 C   0  0  0  0  0
    2.7124    0.4267    4.2878 C   0  0  0  0  0
    6.6105    2.3145    5.2531 C   0  0  0  0  0
    7.4914    1.4031    5.8057 C   0  0  0  0  0
    8.7003    1.9727    6.0373 O   0  0  0  0  0
    8.6077    3.2666    5.6415 C   0  0  0  0  0
    7.3497    3.5294    5.1537 C   0  0  0  0  0
    1.4732   -1.7015    2.0557 H   0  0  0  0  0
    0.5024   -1.0068    0.7599 H   0  0  0  0  0
    0.6690   -0.1439    2.2572 H   0  0  0  0  0
    1.0557    1.4319    0.1741 H   0  0  0  0  0
    2.7202    1.9017   -0.0408 H   0  0  0  0  0
    1.7584    3.3419    1.5827 H   0  0  0  0  0
    1.1623    2.0306    2.5695 H   0  0  0  0  0
    4.0887    2.6133    1.9281 H   0  0  0  0  0
    4.6760    1.6842    5.7530 H   0  0  0  0  0
    5.7951    1.2925    2.9371 H   0  0  0  0  0
    5.4621    0.0437    4.1214 H   0  0  0  0  0
    4.5673    0.2768    1.3383 H   0  0  0  0  0
    4.3454   -3.4571    1.3316 H   0  0  0  0  0
    3.6886   -2.7318   -1.0080 H   0  0  0  0  0
    2.4600   -2.8482    0.2219 H   0  0  0  0  0
    1.9195   -0.8863   -0.9627 H   0  0  0  0  0
    4.1856    0.2168   -4.3364 H   0  0  0  0  0
    5.2191   -1.1581   -3.8989 H   0  0  0  0  0
    5.4735    0.4157   -3.1165 H   0  0  0  0  0
    5.9689   -3.7824    2.8264 H   0  0  0  0  0
    7.9007   -4.0717    4.2980 H   0  0  0  0  0
   10.0339   -2.8988    3.8250 H   0  0  0  0  0
   10.2202   -1.4146    1.8457 H   0  0  0  0  0
    8.2830   -1.0964    0.3422 H   0  0  0  0  0
    3.0913   -0.4495    4.8212 H   0  0  0  0  0
    1.7147    0.1838    3.9334 H   0  0  0  0  0
    2.5717    1.2035    5.0467 H   0  0  0  0  0
    7.4134    0.3584    6.0757 H   0  0  0  0  0
    9.5015    3.8607    5.7702 H   0  0  0  0  0
    7.0008    4.4814    4.7764 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 37  1  0  0  0
  1 38  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 39  1  0  0  0
  3 40  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  4 42  1  0  0  0
  5 11  1  0  0  0
  5  6  1  0  0  0
  5 43  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 31  1  0  0  0
  9 44  1  0  0  0
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 31 32  2  0  0  0
 31 35  1  0  0  0
 32 33  1  0  0  0
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 35 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL269849

>  <PubChem CID>
44457208

>  <Formula>
C28H30O7

>  <Molecular Weight>
478.541000

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

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC12CCC3C(=O)OC(CC3(C1C(=O)C(CC2C(=O)OC)C(=O)C4=CC=CC=C4)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)C(=O)C4=CC=CC=C4)C)C5=COC=C5

>  <InChI Std. ID>
InChI=1S/C28H30O7/c1-27-11-9-19-26(32)35-21(17-10-12-34-15-17)14-28(19,2)24(27)23(30)18(13-20(27)25(31)33-3)22(29)16-7-5-4-6-8-16/h4-8,10,12,15,18-21,24H,9,11,13-14H2,1-3H3/t18-,19+,20+,21+,24+,27+,28+/m1/s1

>  <InChI Key>
DCDXFHSHVGTAIZ-BEMLAFAFSA-N

