
 CHEMBL337272

 74 77  0  0  0  0  0  0  0  0999 V2000
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    3.4456   -0.5388   -3.2868 H   0  0  0  0  0
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    6.5202   -0.1500    2.2653 H   0  0  0  0  0
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    6.6816    4.1484    4.2788 H   0  0  0  0  0
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    6.5391    7.5994    3.1391 H   0  0  0  0  0
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    6.0035   -2.0502    1.0804 H   0  0  0  0  0
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    5.0277   -2.3389    3.2484 H   0  0  0  0  0
    4.6993   -3.7263    2.2096 H   0  0  0  0  0
    6.8614   -1.6375   -1.1159 H   0  0  0  0  0
    6.7337   -0.2981   -2.2971 H   0  0  0  0  0
    8.9456   -0.7245   -0.2451 H   0  0  0  0  0
    8.7488    0.7667   -1.1358 H   0  0  0  0  0
    8.9623   -0.4700   -3.3162 H   0  0  0  0  0
    9.1100   -1.9889   -2.4550 H   0  0  0  0  0
   11.2353   -2.6776   -1.5243 H   0  0  0  0  0
   13.6677   -2.2994   -1.3414 H   0  0  0  0  0
   14.6422   -0.1074   -1.9718 H   0  0  0  0  0
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    4.0388    4.2277   -2.0478 H   0  0  0  0  0
    5.3332    3.7557   -3.1185 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL337272

>  <PubChem CID>
44354972

>  <Formula>
C30H39NO4

>  <Molecular Weight>
477.645000

>  <IUPAC Name>
(4S,4aR,10aS)-5,6-dimethoxy-4-methyl-10-(methylamino)-10a-(3-phenylpropoxy)-4a-propyl-9,10-dihydro-4H-phenanthren-3-one

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCC12C(C(=O)C=CC1(C(CC3=C2C(=C(C=C3)OC)OC)NC)OCCCC4=CC=CC=C4)C

>  <Isomeric SMILES>
CCC[C@]12[C@@H](C(=O)C=C[C@]1(C(CC3=C2C(=C(C=C3)OC)OC)NC)OCCCC4=CC=CC=C4)C

>  <InChI Std. ID>
InChI=1S/C30H39NO4/c1-6-17-29-21(2)24(32)16-18-30(29,35-19-10-13-22-11-8-7-9-12-22)26(31-3)20-23-14-15-25(33-4)28(34-5)27(23)29/h7-9,11-12,14-16,18,21,26,31H,6,10,13,17,19-20H2,1-5H3/t21-,26?,29-,30-/m1/s1

>  <InChI Key>
FMSQTVFOKMCRNQ-ZMXNWCQNSA-N

