General Information of the Compound
| Compound ID |
CP0502588
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| Compound Name |
5-(5-(4-(2-chloro-5-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)benzyl)phenoxy)pentanoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl)benzoate
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| Structure |
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| Formula |
C48H49ClN2O10
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| Molecular Weight |
849.377
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| Canonical SMILES |
CN(C)c1ccc2c(-c3ccc(cc3C([O-])=O)C(=O)CCCCOc3ccc(Cc4cc(ccc4Cl)[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)c3ccc(cc3oc2c1)=[N+](C)C
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| InChI |
InChI=1S/C48H49ClN2O10/c1-50(2)31-12-17-35-40(24-31)60-41-25-32(51(3)4)13-18-36(41)43(35)34-16-10-28(23-37(34)48(57)58)39(53)7-5-6-20-59-33-14-8-27(9-15-33)21-30-22-29(11-19-38(30)49)47-46(56)45(55)44(54)42(26-52)61-47/h8-19,22-25,42,44-47,52,54-56H,5-7,20-21,26H2,1-4H3/t42-,44-,45+,46-,47+/m1/s1
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| InChIKey |
MTLNKQWQXJGJHS-YMDBDNPLSA-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