A1DM7
Summary
| Name: | (4aR,4bS,6aS,7S,9aS,9bS)-7-hydroxy-1-[(4-methoxyphenyl)methyl]-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: | C26 H33 N O4 |
| Formal charge: | 0 |
| Formula weight: | 423.545 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (4aR,4bS,6aS,7S,9aS,9bS)-7-hydroxy-1-[(4-methoxyphenyl)methyl]-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}~{S},3~{b}~{S},9~{a}~{R},9~{b}~{S},11~{a}~{S})-6-[(4-methoxyphenyl)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 | COc1ccc(cc1)CN1C(=O)CCC2(C)C3C(CC=C12)C1CCC(O)C1(C)CC3=O |
| InChI | InChI | 1.06 | InChI=1S/C26H33NO4/c1-25-13-12-23(30)27(15-16-4-6-17(31-3)7-5-16)21(25)10-8-18-19-9-11-22(29)26(19,2)14-20(28)24(18)25/h4-7,10,18-19,22,24,29H,8-9,11-15H2,1-3H3/t18-,19-,22-,24+,25-,26-/m0/s1 |
| InChIKey | InChI | 1.06 | GAUZDOSYRIBKRO-IIKHFGFDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(CN2C(=O)CC[C@]3(C)[C@@H]4[C@@H](CC=C23)[C@@H]5CC[C@H](O)[C@@]5(C)CC4=O)cc1 |
| SMILES | CACTVS | 3.385 | COc1ccc(CN2C(=O)CC[C]3(C)[CH]4[CH](CC=C23)[CH]5CC[CH](O)[C]5(C)CC4=O)cc1 |
| 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)OC |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC12CCC(=O)N(C1=CCC3C2C(=O)CC4(C3CCC4O)C)Cc5ccc(cc5)OC |
