General Information of the Compound
| Compound ID |
CP0386424
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| Compound Name |
(8R,9S,13S,14S,17R)-13-methyl-17-[(E)-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodec-2-enyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
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| Structure |
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| Formula |
C28H29F13O2
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| Molecular Weight |
644.512
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| Canonical SMILES |
C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)C\C=C\CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
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| InChI |
InChI=1S/C28H29F13O2/c1-21-12-8-18-17-7-5-16(42)14-15(17)4-6-19(18)20(21)9-13-22(21,43)10-2-3-11-23(29,30)24(31,32)25(33,34)26(35,36)27(37,38)28(39,40)41/h2-3,5,7,14,18-20,42-43H,4,6,8-13H2,1H3/b3-2+/t18-,19-,20+,21+,22+/m1/s1
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| InChIKey |
RRGDYECQEKIIAB-IEPWSMHYSA-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
Protein ID: PT00886, Estrogen receptor
Protein ID: PT00889, Estrogen receptor beta
Protein ID: PT00967, Glucocorticoid receptor
Protein ID: PT01154, Mineralocorticoid receptor