General Information of the Compound
| Compound ID |
CP0238565
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| Compound Name |
(6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
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| Structure |
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| Formula |
C29H31F2NO4S2
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| Molecular Weight |
559.7
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| Canonical SMILES |
C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CSc1nc2ccccc2s1
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| InChI |
InChI=1S/C29H31F2NO4S2/c1-15-10-17-18-12-20(30)19-11-16(33)8-9-26(19,2)28(18,31)23(34)13-27(17,3)29(15,36)24(35)14-37-25-32-21-6-4-5-7-22(21)38-25/h4-9,11,15,17-18,20,23,34,36H,10,12-14H2,1-3H3/t15-,17+,18+,20+,23+,26+,27+,28+,29+/m1/s1
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| InChIKey |
LDEMFGNHMOFJQZ-WLUKJSDMSA-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