General Information of the Compound
| Compound ID |
CP0893296
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| Compound Name |
Rac-(3aSR,6SR,6aSR,12aRS,13aSR,13bRS)-8-methoxy-12a-methyl-6-(4-(trifluoromethyl)phenyl)-3a,4,6,6a,13,13a-hexahydro-1H-anthra[2,3-e]isoindole-1,3,7,12(2H,12aH,13bH)-tetraone
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| Structure |
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| Formula |
C29H24F3NO5
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| Molecular Weight |
523.507
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| Canonical SMILES |
COc1cccc2c1C(=O)[C@@H]1C[C@@H]3C(=CC[C@@H]4C(=O)NC(=O)[C@@H]43)[C@H](c3ccc(C(F)(F)F)cc3)[C@]1(C)C2=O
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| InChI |
InChI=1S/C29H24F3NO5/c1-28-19(24(34)22-16(25(28)35)4-3-5-20(22)38-2)12-18-15(10-11-17-21(18)27(37)33-26(17)36)23(28)13-6-8-14(9-7-13)29(30,31)32/h3-10,17-19,21,23H,11-12H2,1-2H3,(H,33,36,37)/t17-,18+,19-,21-,23-,28+/m0/s1
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| InChIKey |
IOTFKCSACOIHGB-XQXGYCNHSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound