General Information of the Compound
| Compound ID |
CP0462314
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| Compound Name |
17beta-Hydroxy-11beta-{4-[1-methyl-6-(4-carbamoyl-3-hydroxyphenyl)-1-aza-5-oxa-hexyl]-phenyl}-17alpha-(1-propinyl)-estra-4,9-dien-3-one
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| Structure |
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| Formula |
C39H46N2O5
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| Molecular Weight |
622.806
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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)CCCOCc1ccc(C(N)=O)c(O)c1
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| InChI |
InChI=1S/C39H46N2O5/c1-4-17-39(45)18-16-34-31-14-9-27-22-29(42)12-15-30(27)36(31)33(23-38(34,39)2)26-7-10-28(11-8-26)41(3)19-5-20-46-24-25-6-13-32(37(40)44)35(43)21-25/h6-8,10-11,13,21-22,31,33-34,43,45H,5,9,12,14-16,18-20,23-24H2,1-3H3,(H2,40,44)/t31-,33+,34-,38-,39-/m0/s1
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| InChIKey |
GEXQJTGPAVHQPQ-FACCDQCUSA-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