General Information of the Compound
| Compound ID |
CP0481371
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| Compound Name |
17beta-Hydroxy-11beta-{4-[1,14,14-trimethyl-11-(2-methylpropyl)-2,9,12-trioxo-1,3,10-triaza-13-oxa-pentadecyl]-phenyl}-17alpha-(1-propinyl)-estra-4,9-dien-3-one
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| Structure |
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| Formula |
C45H63N3O6
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| Molecular Weight |
742.014
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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)C(=O)NCCCCCC(=O)N[C@@H](CC(C)C)C(=O)OC(C)(C)C
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| InChI |
InChI=1S/C45H63N3O6/c1-9-23-45(53)24-22-37-35-20-16-31-27-33(49)19-21-34(31)40(35)36(28-44(37,45)7)30-14-17-32(18-15-30)48(8)42(52)46-25-12-10-11-13-39(50)47-38(26-29(2)3)41(51)54-43(4,5)6/h14-15,17-18,27,29,35-38,53H,10-13,16,19-22,24-26,28H2,1-8H3,(H,46,52)(H,47,50)/t35-,36+,37-,38-,44-,45-/m0/s1
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| InChIKey |
VDLBUXZADLOASI-NGLNOBBASA-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