General Information of the Compound
| Compound ID |
CP0380441
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| Compound Name |
(8R,9S,13S,14S,17R)-17-[(E)-5,5,6,6,7,7,7-heptafluorohept-2-enyl]-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
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| Structure |
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| Formula |
C26H31F7O2
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| Molecular Weight |
508.518
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| Canonical SMILES |
COc1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]4(O)C\C=C\CC(F)(F)C(F)(F)C(F)(F)F)[C@@H]3CCc2c1
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| InChI |
InChI=1S/C26H31F7O2/c1-22-13-9-19-18-8-6-17(35-2)15-16(18)5-7-20(19)21(22)10-14-23(22,34)11-3-4-12-24(27,28)25(29,30)26(31,32)33/h3-4,6,8,15,19-21,34H,5,7,9-14H2,1-2H3/b4-3+/t19-,20-,21+,22+,23+/m1/s1
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| InChIKey |
IUXBXVQZXSFYEN-UGFVRHFLSA-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