General Information of the Compound
| Compound ID |
CP0393729
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| Compound Name |
(8S,9S,10R,11S,13S,14S,16R,17R)-11,17-dihydroxy-17-(2-isoquinolin-1-ylsulfanylacetyl)-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
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| Structure |
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| Formula |
C31H35NO4S
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| Molecular Weight |
517.691
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| Canonical SMILES |
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CSc1nccc2ccccc12
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| InChI |
InChI=1S/C31H35NO4S/c1-18-14-24-23-9-8-20-15-21(33)10-12-29(20,2)27(23)25(34)16-30(24,3)31(18,36)26(35)17-37-28-22-7-5-4-6-19(22)11-13-32-28/h4-7,10-13,15,18,23-25,27,34,36H,8-9,14,16-17H2,1-3H3/t18-,23+,24+,25+,27-,29+,30+,31+/m1/s1
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| InChIKey |
CSKLWFNLWNFCCY-BYHALHFSSA-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