General Information of the Compound
| Compound ID |
CP0463814
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| Compound Name |
17beta-Hydroxy-11beta-[4-(5-ethoxycarbonyl-N-methylpentylamino)-phenyl]-17alpha-(1-propinyl)-estra-4,9-dien-3-one
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| Structure |
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| Formula |
C35H45NO4
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| Molecular Weight |
543.748
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| Canonical SMILES |
COC(=O)CCCCCN(C)c1ccc(cc1)[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)C#CC)[C@@H]2CCC3=CC(=O)CCC3=C12
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| InChI |
InChI=1S/C35H45NO4/c1-5-19-35(39)20-18-31-29-16-12-25-22-27(37)15-17-28(25)33(29)30(23-34(31,35)2)24-10-13-26(14-11-24)36(3)21-8-6-7-9-32(38)40-4/h10-11,13-14,22,29-31,39H,6-9,12,15-18,20-21,23H2,1-4H3/t29-,30+,31-,34-,35-/m0/s1
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| InChIKey |
DRGOQAUBBSLCDJ-WQQPUSSASA-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