General Information of the Compound
| Compound ID |
CP0496091
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| Compound Name |
[(8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-(2-isoquinolin-1-ylsulfanylacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
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| Structure |
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| Formula |
C35H35NO6S
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| Molecular Weight |
597.733
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| Canonical SMILES |
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(OC(=O)c1ccco1)C(=O)CSc1nccc2ccccc12
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| InChI |
InChI=1S/C35H35NO6S/c1-33-14-11-23(37)18-22(33)9-10-25-26-12-15-35(34(26,2)19-27(38)30(25)33,42-32(40)28-8-5-17-41-28)29(39)20-43-31-24-7-4-3-6-21(24)13-16-36-31/h3-8,11,13-14,16-18,25-27,30,38H,9-10,12,15,19-20H2,1-2H3/t25-,26-,27-,30+,33-,34-,35-/m0/s1
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| InChIKey |
PVBUPXIEEZIFSQ-YZNPEPIVSA-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