General Information of the Compound
| Compound ID |
CP0862730
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| Compound Name |
1-((2R,3R,4S,5R,6R)-4-Benzyloxy-6-benzyloxymethyl-3,5-dihydroxy-tetrahydro-pyran-2-yl)-3-[3-((3S,4R,5R)-3-butyl-7-dimethylamino-3-ethyl-4-hydroxy-1,1-dioxo-2,3,4,5-tetrahydro-1H-1lambda(6)-benzo[b]thiepin-5-yl)-phenyl]-urea
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| Structure |
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| Formula |
C45H57N3O9S
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| Molecular Weight |
816.03
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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](COCc4ccccc4)[C@@H](O)[C@H](OCc4ccccc4)[C@H]3O)c2)[C@H]1O
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| InChI |
InChI=1S/C45H57N3O9S/c1-5-7-23-45(6-2)29-58(53,54)37-22-21-34(48(3)4)25-35(37)38(42(45)51)32-19-14-20-33(24-32)46-44(52)47-43-40(50)41(56-27-31-17-12-9-13-18-31)39(49)36(57-43)28-55-26-30-15-10-8-11-16-30/h8-22,24-25,36,38-43,49-51H,5-7,23,26-29H2,1-4H3,(H2,46,47,52)/t36-,38-,39-,40-,41+,42-,43-,45-/m1/s1
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| InChIKey |
RDBHJJOWBIBYDM-DQBAQLDXSA-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