General Information of the Compound
| Compound ID |
CP0382006
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| Compound Name |
17beta-Hydroxy-11beta-[4-(9-bromnonoxy)-phenyl]-17alpha-(1-propinyl)-estra-4,9-dien-3-one
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| Structure |
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| Formula |
C36H47BrO3
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| Molecular Weight |
607.673
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| Canonical SMILES |
CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](C[C@]12C)c1ccc(OCCCCCCCCCBr)cc1
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| InChI |
InChI=1S/C36H47BrO3/c1-3-20-36(39)21-19-33-31-17-13-27-24-28(38)14-18-30(27)34(31)32(25-35(33,36)2)26-11-15-29(16-12-26)40-23-10-8-6-4-5-7-9-22-37/h11-12,15-16,24,31-33,39H,4-10,13-14,17-19,21-23,25H2,1-2H3/t31-,32+,33-,35-,36-/m0/s1
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| InChIKey |
GQCDQIIOUJFRSR-ROUCXSTQSA-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