General Information of the Compound
| Compound ID |
CP0957928
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| Compound Name |
Rac-3-((3aSR,6SR,6aSR,12aRS,13aSR,13bRS)-6-(4-bromophenyl)-8-methoxy-12a-methyl-1,3,7,12-tetraoxo-3a,4,6a,7,12,12a,13,13a-octahydro-1H-anthra[2,3-e]isoindol-2(3H,6H,13bH)-yl)propanoic acid
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| Structure |
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| Formula |
C31H28BrNO7
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| Molecular Weight |
606.469
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| Canonical SMILES |
COc1cccc2c1C(=O)[C@@H]1C[C@@H]3C(=CC[C@@H]4C(=O)N(CCC(=O)O)C(=O)[C@@H]43)[C@H](c3ccc(Br)cc3)[C@]1(C)C2=O
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| InChI |
InChI=1S/C31H28BrNO7/c1-31-21(27(36)25-18(28(31)37)4-3-5-22(25)40-2)14-20-17(26(31)15-6-8-16(32)9-7-15)10-11-19-24(20)30(39)33(29(19)38)13-12-23(34)35/h3-10,19-21,24,26H,11-14H2,1-2H3,(H,34,35)/t19-,20+,21-,24-,26-,31+/m0/s1
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| InChIKey |
XVJASMWQUUCMLA-SPONFBLSSA-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