General Information of the Compound
| Compound ID |
CP0498040
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| Compound Name |
5-(6-(4-(2-chloro-5-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)benzyl)benzylamino)-6-oxohexylcarbamoyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid
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| Structure |
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| Formula |
C47H45ClN2O12
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| Molecular Weight |
865.332
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| Canonical SMILES |
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1ccc(Cl)c(Cc2ccc(CNC(=O)CCCCCNC(=O)c3ccc(c(c3)C(O)=O)-c3c4ccc(O)cc4oc4cc(=O)ccc34)cc2)c1
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| InChI |
InChI=1S/C47H45ClN2O12/c48-36-16-10-27(45-44(57)43(56)42(55)39(24-51)62-45)19-29(36)18-25-5-7-26(8-6-25)23-50-40(54)4-2-1-3-17-49-46(58)28-9-13-32(35(20-28)47(59)60)41-33-14-11-30(52)21-37(33)61-38-22-31(53)12-15-34(38)41/h5-16,19-22,39,42-45,51-52,55-57H,1-4,17-18,23-24H2,(H,49,58)(H,50,54)(H,59,60)/t39-,42-,43+,44-,45+/m1/s1
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| InChIKey |
KRVSSDXGJVGOQV-QYIQRDLJSA-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