General Information of the Compound
| Compound ID |
CP0548121
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| Compound Name |
(3R,5S,8R,9S,10S,13S,14S,16R)-3-[[2,5-dimethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-16-fluoro-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
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| Structure |
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| Formula |
C33H46F4N2O4S
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| Molecular Weight |
642.8
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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]4C[C@@H](F)C(=O)[C@@]4(C)CC[C@H]23)C1)S(=O)(=O)c1ccccc1C(F)(F)F
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| InChI |
InChI=1S/C33H46F4N2O4S/c1-20-18-39(44(42,43)28-8-6-5-7-25(28)33(35,36)37)21(2)17-38(20)19-32(41)14-13-30(3)22(16-32)9-10-23-24(30)11-12-31(4)26(23)15-27(34)29(31)40/h5-8,20-24,26-27,41H,9-19H2,1-4H3/t20?,21?,22-,23+,24-,26-,27+,30-,31-,32+/m0/s1
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| InChIKey |
MJOSOKIKICFIQC-BLOJTZQWSA-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