General Information of the Compound
| Compound ID |
CP0961126
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| Compound Name |
azane;[(2R,3R,4R,5R,6R)-6-[[3-[(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1lambda6-benzothiepin-5-yl]phenyl]carbamoylamino]-5-hydroxy-4-phenylmethoxy-2-(sulfooxymethyl)oxan-3-yl] hydrogen sulfate
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| Structure |
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| Formula |
C38H57N5O15S3
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| Molecular Weight |
920.095
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| Canonical SMILES |
CCCC[C@]1(CC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2cccc(NC(=O)N[C@@H]3O[C@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OCc4ccccc4)[C@H]3O)c2)[C@H]1O.N.N
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| InChI |
InChI=1S/C38H51N3O15S3.2H3N/c1-5-7-18-38(6-2)23-57(45,46)30-17-16-27(41(3)4)20-28(30)31(35(38)43)25-14-11-15-26(19-25)39-37(44)40-36-32(42)34(53-21-24-12-9-8-10-13-24)33(56-59(50,51)52)29(55-36)22-54-58(47,48)49;;/h8-17,19-20,29,31-36,42-43H,5-7,18,21-23H2,1-4H3,(H2,39,40,44)(H,47,48,49)(H,50,51,52);2*1H3/t29-,31-,32-,33-,34-,35-,36-,38-;;/m1../s1
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| InChIKey |
CVHZGIFEKMBBNN-AYQFOQMASA-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