General Information of the Compound
| Compound ID |
CP0861007
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| Compound Name |
3-((dodecylaminocarbonothioyl)hydrazono]methyl)-1,9,11,14-tetrahydroxy-7-methoxy-10-methyl-8,13-dioxo-5,6,8,13-tetrahydro-benzo[a]naphthacene-2-carboxylic acid
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| Structure |
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| Formula |
C39H45N3O9S
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| Molecular Weight |
731.868
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| Canonical SMILES |
CCCCCCCCCCCC/N=C(\S)N/N=C/c1cc2c(c(O)c1C(=O)O)-c1c(O)c3c(c(OC)c1CC2)C(=O)c1c(cc(O)c(C)c1O)C3=O
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| InChI |
InChI=1S/C39H45N3O9S/c1-4-5-6-7-8-9-10-11-12-13-16-40-39(52)42-41-19-22-17-21-14-15-23-28(26(21)34(46)27(22)38(49)50)35(47)30-31(37(23)51-3)36(48)29-24(33(30)45)18-25(43)20(2)32(29)44/h17-19,43-44,46-47H,4-16H2,1-3H3,(H,49,50)(H2,40,42,52)/b41-19+
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| InChIKey |
WBPHPKWLWHDSFT-CCZPUOSUSA-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