General Information of the Compound
| Compound ID |
CP0434964
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| Compound Name |
17beta-Hydroxy-11beta-[4-(10-methoxycarbonyl-N-methyldecylamino)-phenyl]-17alpha-(1-propinyl)-estra-4,9-dien-3-one
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| Structure |
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| Formula |
C40H55NO4
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| Molecular Weight |
613.883
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| Canonical SMILES |
COC(=O)CCCCCCCCCCN(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/C40H55NO4/c1-5-24-40(44)25-23-36-34-21-17-30-27-32(42)20-22-33(30)38(34)35(28-39(36,40)2)29-15-18-31(19-16-29)41(3)26-13-11-9-7-6-8-10-12-14-37(43)45-4/h15-16,18-19,27,34-36,44H,6-14,17,20-23,25-26,28H2,1-4H3/t34-,35+,36-,39-,40-/m0/s1
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| InChIKey |
GYKUKNLUPOUXOK-MJIFNDCGSA-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