General Information of the Compound
| Compound ID |
CP0463817
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| Compound Name |
17beta-Hydroxy-11beta-[4-(10-carboxy-N-methyldecylamino)-phenyl]-17alpha-(1-propinyl)-estra-4,9-dien-3-one
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| Structure |
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| Formula |
C39H53NO4
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| Molecular Weight |
599.856
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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(cc1)N(C)CCCCCCCCCCC(O)=O
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| InChI |
InChI=1S/C39H53NO4/c1-4-23-39(44)24-22-35-33-20-16-29-26-31(41)19-21-32(29)37(33)34(27-38(35,39)2)28-14-17-30(18-15-28)40(3)25-12-10-8-6-5-7-9-11-13-36(42)43/h14-15,17-18,26,33-35,44H,5-13,16,19-22,24-25,27H2,1-3H3,(H,42,43)/t33-,34+,35-,38-,39-/m0/s1
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| InChIKey |
VPSDIRLJTITRGX-JINSHIHVSA-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