Anodyne| Ergotamine | |
|---|---|
| Molecular structure via molpic based on CDK |
| Physical properties [] | |
|---|---|
| Molecular mass | 581.7 g/mol [1] |
| Appearance | Needles from alcohol; prisms from benzene; plates from acetone [1] |
| Melting point | 213 °C [1] |
| Decomposition | Decomposition at 212-214 °C. [1] |
| Solubility | Slight [1] |
| Predicted LogP | 2 [1] |
| Structural Identifiers [] | |
|---|---|
| Molecular formula | C33H35N5O5 [1] |
| IUPAC name | (6aR,9R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide [1] |
| SMILES | C[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@H]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C [1] |
| InChI | InChI=1S/C33H35N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39)/t21-,25-,26+,27+,32-,33+/m1/s1 [1] |
| InChIKey | XCGSFFUVFURLIX-VFGNJEKYSA-N [1] |
Ergotamine
Ergotamine (also known as Ergotamin, Ergonsvine, Ergotamina, ergotaminum, 12'-Hydroxy-2'-methyl-5'α-(phenylmethyl)ergotaman-3',6',18-trione, (5'α)-12'-Hydroxy-2'-methyl-5'-(phenylmethyl)ergotoman-3',6',18-trione, Ergotaman-3',6',18-trione, 12'-hydroxy-2'-methyl-5'-(phenylmethyl)-, (5'-α)-, Ergo Kranit, Mono, Ergodryl or (4R,7R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.0^{2,6}]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),2,9,12,14-pentaene-4-carboxamide)
Chemistry
Stereochemistry []
Ergotamine is a achiral mixture
See also []
External links []
References []
National Center for Biotechnology Information. PubChem Compound Summary for CID 8223, Ergotamine. Accessed July 27, 2025. https://pubchem.ncbi.nlm.nih.gov/compound/8223