General Information of the Compound
| Compound ID |
CP0566029
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| Compound Name |
1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-[[2,5-dimethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
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| Structure |
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| Formula |
C35H51F3N2O4S
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| Molecular Weight |
652.864
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| Canonical SMILES |
CC1CN(C(C)CN1C[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@H]23)C1)S(=O)(=O)c1ccccc1C(F)(F)F
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| InChI |
InChI=1S/C35H51F3N2O4S/c1-22-20-40(45(43,44)31-9-7-6-8-30(31)35(36,37)38)23(2)19-39(22)21-34(42)17-16-32(4)25(18-34)10-11-26-28-13-12-27(24(3)41)33(28,5)15-14-29(26)32/h6-9,22-23,25-29,42H,10-21H2,1-5H3/t22?,23?,25-,26-,27+,28-,29-,32-,33+,34+/m0/s1
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| InChIKey |
WXSSHRIULVSCRA-YBGSIYAZSA-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