General Information of the Compound
| Compound ID |
CP0463815
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| Compound Name |
17beta-Hydroxy-11beta-[4-(12-hydroxy-1-methyl-9,12-dioxo-1-aza-8-oxa-dodecyl)-phenyl]-17alpha-(1-propinyl)-estra-4,9-dien-3-one
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| Structure |
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| Formula |
C38H49NO6
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| Molecular Weight |
615.811
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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)CCCCCCOC(=O)CCC(O)=O
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| InChI |
InChI=1S/C38H49NO6/c1-4-20-38(44)21-19-33-31-15-11-27-24-29(40)14-16-30(27)36(31)32(25-37(33,38)2)26-9-12-28(13-10-26)39(3)22-7-5-6-8-23-45-35(43)18-17-34(41)42/h9-10,12-13,24,31-33,44H,5-8,11,14-19,21-23,25H2,1-3H3,(H,41,42)/t31-,32+,33-,37-,38-/m0/s1
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| InChIKey |
QKHZRZLCKDVPQH-MYYQLPNJSA-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