A1DM8
Summary
| Name: | (4aR,4bS,6aS,7S,9aR,9bS)-1-[(4-bromophenyl)methyl]-7-hydroxy-4a,6a-dimethyl-3,4,4a,4b,6,6a,7,8,9,9a,9b,10-dodecahydro-1H-indeno[5,4-f]quinoline-2,5-dione |
| Formula: | C25 H30 Br N O3 |
| Formal charge: | 0 |
| Formula weight: | 472.415 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (4aR,4bS,6aS,7S,9aR,9bS)-1-[(4-bromophenyl)methyl]-7-hydroxy-4a,6a-dimethyl-3,4,4a,4b,6,6a,7,8,9,9a,9b,10-dodecahydro-1H-indeno[5,4-f]quinoline-2,5-dione |
| OpenEye OEToolkits | 3.1.0.0 | (1~{S},3~{a}~{R},3~{b}~{S},9~{a}~{R},9~{b}~{S},11~{a}~{S})-6-[(4-bromophenyl)methyl]-9~{a},11~{a}-dimethyl-1-oxidanyl-1,2,3,3~{a},3~{b},4,8,9,9~{b},11-decahydroindeno[5,4-f]quinoline-7,10-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | Brc1ccc(cc1)CN1C(=O)CCC2(C)C3C(CC=C12)C1CCC(O)C1(C)CC3=O |
| InChI | InChI | 1.06 | InChI=1S/C25H30BrNO3/c1-24-12-11-22(30)27(14-15-3-5-16(26)6-4-15)20(24)9-7-17-18-8-10-21(29)25(18,2)13-19(28)23(17)24/h3-6,9,17-18,21,23,29H,7-8,10-14H2,1-2H3/t17-,18+,21-,23+,24-,25-/m0/s1 |
| InChIKey | InChI | 1.06 | DJEATNSCTXMLKH-IBRRLNHQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@]12CC(=O)[C@H]3[C@@H](CC=C4N(Cc5ccc(Br)cc5)C(=O)CC[C@]34C)[C@H]1CC[C@@H]2O |
| SMILES | CACTVS | 3.385 | C[C]12CC(=O)[CH]3[CH](CC=C4N(Cc5ccc(Br)cc5)C(=O)CC[C]34C)[CH]1CC[CH]2O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | C[C@]12CCC(=O)N(C1=CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@@H]3CC[C@@H]4O)C)Cc5ccc(cc5)Br |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC12CCC(=O)N(C1=CCC3C2C(=O)CC4(C3CCC4O)C)Cc5ccc(cc5)Br |
