General Information of the Compound
| Compound ID |
CP0474979
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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)benzyl)(methyl)amino)-6-oxohexylcarbamoyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid
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| Structure |
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| Formula |
C48H47ClN2O12
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| Molecular Weight |
879.359
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| Canonical SMILES |
CN(Cc1ccc(Cc2cc(ccc2Cl)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)C(=O)CCCCCNC(=O)c1ccc(c(c1)C(O)=O)-c1c2ccc(O)cc2oc2cc(=O)ccc12
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| InChI |
InChI=1S/C48H47ClN2O12/c1-51(24-27-8-6-26(7-9-27)19-30-20-28(11-17-37(30)49)46-45(58)44(57)43(56)40(25-52)63-46)41(55)5-3-2-4-18-50-47(59)29-10-14-33(36(21-29)48(60)61)42-34-15-12-31(53)22-38(34)62-39-23-32(54)13-16-35(39)42/h6-17,20-23,40,43-46,52-53,56-58H,2-5,18-19,24-25H2,1H3,(H,50,59)(H,60,61)/t40-,43-,44+,45-,46+/m1/s1
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| InChIKey |
NRQMUSIKFWJSPX-NMTBGTILSA-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