H8J
Summary
| Name: | (8alpha)-N-[(2S)-1-hydroxybutan-2-yl]-1,6-dimethyl-9,10-didehydroergoline-8-carboxamide |
| Synonyms: | methysergide |
| Formula: | C21 H27 N3 O2 |
| Formal charge: | 0 |
| Formula weight: | 353.458 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (8alpha)-N-[(2S)-1-hydroxybutan-2-yl]-1,6-dimethyl-9,10-didehydroergoline-8-carboxamide |
| OpenEye OEToolkits | 2.0.6 | (6~{a}~{R},9~{R})-4,7-dimethyl-~{N}-[(2~{S})-1-oxidanylbutan-2-yl]-6,6~{a},8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CCC(CO)NC(=O)C3C=C2c4cccc1c4c(cn1C)CC2N(C)C3 |
| InChI | InChI | 1.03 | InChI=1S/C21H27N3O2/c1-4-15(12-25)22-21(26)14-8-17-16-6-5-7-18-20(16)13(10-23(18)2)9-19(17)24(3)11-14/h5-8,10,14-15,19,25H,4,9,11-12H2,1-3H3,(H,22,26)/t14-,15+,19-/m1/s1 |
| InChIKey | InChI | 1.03 | KPJZHOPZRAFDTN-ZRGWGRIASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@@H](CO)NC(=O)[C@H]1CN(C)[C@@H]2Cc3cn(C)c4cccc(C2=C1)c34 |
| SMILES | CACTVS | 3.385 | CC[CH](CO)NC(=O)[CH]1CN(C)[CH]2Cc3cn(C)c4cccc(C2=C1)c34 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC[C@@H](CO)NC(=O)[C@H]1CN([C@@H]2Cc3cn(c4c3c(ccc4)C2=C1)C)C |
| SMILES | OpenEye OEToolkits | 2.0.6 | CCC(CO)NC(=O)C1CN(C2Cc3cn(c4c3c(ccc4)C2=C1)C)C |
