General Information of the Compound
| Compound ID |
CP0432715
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| Compound Name |
(8S,9S,10R,11S,13S,14S,16R,17R)-17-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-11,17-dihydroxy-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 |
C29H34N2O4S
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| Molecular Weight |
506.668
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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)CSc1nc2ccccc2[nH]1
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| InChI |
InChI=1S/C29H34N2O4S/c1-16-12-20-19-9-8-17-13-18(32)10-11-27(17,2)25(19)23(33)14-28(20,3)29(16,35)24(34)15-36-26-30-21-6-4-5-7-22(21)31-26/h4-7,10-11,13,16,19-20,23,25,33,35H,8-9,12,14-15H2,1-3H3,(H,30,31)/t16-,19+,20+,23+,25-,27+,28+,29+/m1/s1
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| InChIKey |
SFHMKJAKPOQIRZ-ZLTCDQTRSA-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