H8D
Summary
| Name: | (8beta)-N-[(2S)-1-hydroxybutan-2-yl]-6-methyl-9,10-didehydroergoline-8-carboxamide |
| Synonyms: | methylergonovine |
| Formula: | C20 H25 N3 O2 |
| Formal charge: | 0 |
| Formula weight: | 339.431 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (8beta)-N-[(2S)-1-hydroxybutan-2-yl]-6-methyl-9,10-didehydroergoline-8-carboxamide |
| OpenEye OEToolkits | 2.0.6 | (6~{a}~{R},9~{R})-7-methyl-~{N}-[(2~{S})-1-oxidanylbutan-2-yl]-6,6~{a},8,9-tetrahydro-4~{H}-indolo[4,3-fg]quinoline-9-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c3ccc2C=1C(N(C)CC(C(NC(CO)CC)=O)C=1)Cc4c2c3nc4 |
| InChI | InChI | 1.03 | InChI=1S/C20H25N3O2/c1-3-14(11-24)22-20(25)13-7-16-15-5-4-6-17-19(15)12(9-21-17)8-18(16)23(2)10-13/h4-7,9,13-14,18,21,24H,3,8,10-11H2,1-2H3,(H,22,25)/t13-,14+,18-/m1/s1 |
| InChIKey | InChI | 1.03 | UNBRKDKAWYKMIV-QWQRMKEZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@@H](CO)NC(=O)[C@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34 |
| SMILES | CACTVS | 3.385 | CC[CH](CO)NC(=O)[CH]1CN(C)[CH]2Cc3c[nH]c4cccc(C2=C1)c34 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC[C@@H](CO)NC(=O)[C@H]1CN([C@@H]2Cc3c[nH]c4c3c(ccc4)C2=C1)C |
| SMILES | OpenEye OEToolkits | 2.0.6 | CCC(CO)NC(=O)C1CN(C2Cc3c[nH]c4c3c(ccc4)C2=C1)C |
