08Y
Summary
| Name: | bromoergocryptine |
| Synonyms: | bromocriptine |
| Formula: | C32 H40 Br N5 O5 |
| Formal charge: | 0 |
| Formula weight: | 654.594 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (5alpha,5'beta)-2-bromo-12'-hydroxy-5'-(2-methylpropyl)-3',6',18-trioxo-2'-(propan-2-yl)ergotaman |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Brc7nc6cccc5C4=CC(C(=O)NC1(OC3(O)N(C1=O)C(C(=O)N2CCCC23)CC(C)C)C(C)C)CN(C)C4Cc7c56 |
| InChI | InChI | 1.03 | InChI=1S/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)/t18-,23-,24+,25+,31-,32+/m1/s1 |
| InChIKey | InChI | 1.03 | OZVBMTJYIDMWIL-AYFBDAFISA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)C[C@@H]1N2C(=O)[C@](NC(=O)[C@H]3CN(C)[C@@H]4Cc5c(Br)[nH]c6cccc(C4=C3)c56)(O[C@@]2(O)[C@@H]7CCCN7C1=O)C(C)C |
| SMILES | CACTVS | 3.370 | CC(C)C[CH]1N2C(=O)[C](NC(=O)[CH]3CN(C)[CH]4Cc5c(Br)[nH]c6cccc(C4=C3)c56)(O[C]2(O)[CH]7CCCN7C1=O)C(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5Cc6c7c(cccc7[nH]c6Br)C5=C4)C)O |
| SMILES | OpenEye OEToolkits | 1.7.2 | CC(C)CC1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CN(C5Cc6c7c(cccc7[nH]c6Br)C5=C4)C)O |
