General Information of the Compound
| Compound ID |
CP0461741
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| Compound Name |
(8S,11R,13S,14R,17R)-11-(4-dimethylamino-phenyl)-17-ethynyl-17-hydroxy-13-methyl-1,2,8,11,12,13,14,15,16,17-decahydro-6H-7-oxa-cyclopenta[a]phenanthren-3-one
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| Structure |
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| Formula |
C27H31NO3
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| Molecular Weight |
417.549
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| Canonical SMILES |
CN(C)c1ccc(cc1)[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)C#C)[C@@H]2OCC3=CC(=O)CCC3=C12
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| InChI |
InChI=1S/C27H31NO3/c1-5-27(30)13-12-23-25-24(21-11-10-20(29)14-18(21)16-31-25)22(15-26(23,27)2)17-6-8-19(9-7-17)28(3)4/h1,6-9,14,22-23,25,30H,10-13,15-16H2,2-4H3/t22-,23+,25+,26+,27+/m1/s1
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| InChIKey |
NSPQIIUGJNLGSO-GPVRXJBBSA-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: PT00967, Glucocorticoid receptor
Protein ID: PT01172, Progesterone receptor