General Information of the Compound
| Compound ID |
CP0377452
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| Compound Name |
17beta-Hydroxy-11beta-[4-(1-methyl-9,12-dioxo-1-aza-8,13-dioxa-tetradecyl)-phenyl]-17alpha-(1-propinyl)-estra-4,9-dien-3-one
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| Structure |
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| Formula |
C39H51NO6
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| Molecular Weight |
629.838
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| Canonical SMILES |
COC(=O)CCC(=O)OCCCCCCN(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/C39H51NO6/c1-5-21-39(44)22-20-34-32-16-12-28-25-30(41)15-17-31(28)37(32)33(26-38(34,39)2)27-10-13-29(14-11-27)40(3)23-8-6-7-9-24-46-36(43)19-18-35(42)45-4/h10-11,13-14,25,32-34,44H,6-9,12,15-20,22-24,26H2,1-4H3/t32-,33+,34-,38-,39-/m0/s1
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| InChIKey |
SRKZUAQLHOWHDA-NVUQLSLKSA-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