General Information of the Compound
| Compound ID |
CP0440978
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| Compound Name |
CHEMBL2158407
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| Formula |
C50H56N4O16
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| Molecular Weight |
969.01
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| Canonical SMILES |
CCC(=O)Oc1ccc(cc1OC)[C@H]1[C@@](NC(=O)c2ccc(NC(=O)OC(C)(C)C)cc2)([C@@H](c2ccc(OC(=O)CC)c(OC)c2)[C@]1(NC(=O)c1ccc(NC(=O)OC(C)(C)C)cc1)C(O)=O)C(O)=O
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| InChI |
InChI=1S/C50H56N4O16/c1-11-37(55)67-33-23-17-29(25-35(33)65-9)39-49(43(59)60,53-41(57)27-13-19-31(20-14-27)51-45(63)69-47(3,4)5)40(30-18-24-34(36(26-30)66-10)68-38(56)12-2)50(39,44(61)62)54-42(58)28-15-21-32(22-16-28)52-46(64)70-48(6,7)8/h13-26,39-40H,11-12H2,1-10H3,(H,51,63)(H,52,64)(H,53,57)(H,54,58)(H,59,60)(H,61,62)/t39-,40+,49+,50-
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| InChIKey |
DNTIBDFTYUIOTF-PWLVVXBFSA-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