General Information of the Compound
| Compound ID |
CP0435333
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| Compound Name |
(8S,11R,13S,14S,17S)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-11-[4-(3-methyloxetan-3-yl)phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
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| Structure |
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| Formula |
C34H42O3
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| Molecular Weight |
498.707
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| Canonical SMILES |
CC(C)(C)C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](C[C@]12C)c1ccc(cc1)C1(C)COC1
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| InChI |
InChI=1S/C34H42O3/c1-31(2,3)16-17-34(36)15-14-29-27-12-8-23-18-25(35)11-13-26(23)30(27)28(19-33(29,34)5)22-6-9-24(10-7-22)32(4)20-37-21-32/h6-7,9-10,18,27-29,36H,8,11-15,19-21H2,1-5H3/t27-,28+,29-,33-,34+/m0/s1
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| InChIKey |
WQNUAPOSCOLKRZ-WMQBTLKUSA-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: PT00894, Androgen receptor
Protein ID: PT00967, Glucocorticoid receptor