General Information of the Compound
| Compound ID |
CP0435576
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| Compound Name |
(8S,11R,13S,14R,17S)-17-cyclopropylethynyl-11-(4-dimethylamino-phenyl)-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 |
C30H35NO3
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| Molecular Weight |
457.614
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| Canonical SMILES |
CN(C)c1ccc(cc1)[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)C#CC2CC2)[C@@H]2OCC3=CC(=O)CCC3=C12
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| InChI |
InChI=1S/C30H35NO3/c1-29-17-25(20-6-8-22(9-7-20)31(2)3)27-24-11-10-23(32)16-21(24)18-34-28(27)26(29)13-15-30(29,33)14-12-19-4-5-19/h6-9,16,19,25-26,28,33H,4-5,10-11,13,15,17-18H2,1-3H3/t25-,26+,28+,29+,30+/m1/s1
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| InChIKey |
XKWKJRMCRANYBV-LXEMEFDRSA-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