2'-Epi-9,10-dihydroergotamine
(6aR,9R,10aR)-N-[(1S,2S,4S,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,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
Also Known As: 2'-Epidihydroergotamine|2'-Epi-9,10-dihydroergotamine|2a(2)-Epidihydroergotamine|(2'ss,5'a)-9,10-dihydro-12'-hydroxy-2'-methyl-5'-(phenylmethyl)ergotaman-3',6',18-trione; Aciergotamine, dihydro- (6CI,7CI); 2'-Epidihydroergotamine; Aci-Dihydroergotamine; (6aR,9R,10aR)-N-[(2S,5S,10aS,10bS)-5-benzyl-10b-hydroxy-2-methyl-3,6-dioxooctahydro-8H-oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl]-7-methyl-4,6,6a,7,8,9,10,10aoctahydroindolo[4,3-fg]quinoline-9-carboxamide; 2'-epi-9,10-dihydroergotamine; Dihydroergotamine Mesilate Imp. D (EP)|5'alpha-Benzyl-12'-hydroxy-2'-methyl-3',6',18-trioxo-2'beta,10alpha-9,10-dihydroergotaman
| Molecular Formula | C33H37N5O5 |
|---|---|
| Molecular Weight | 583.2795 g/mol |
| LogP | 2.0811 |
| Topological Polar Surface Area | 118.21 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 583.2795 |
| Monoisotopic Mass | 583.2795 |
| Heavy Atoms | 43 |
| Complexity | 1640.7913 |
Chemical Identifiers
| CAS Number | 5550-75-4 |
|---|---|
| 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]5C[C@H]6[C@@H](CC7=CNC8=CC=CC6=C78)N(C5)C |
Product Overview
2'-Epi-9,10-dihydroergotamine (CAS 5550-75-4), with molecular formula C33H37N5O5 and molecular weight 583.2795 g/mol. IUPAC: (6aR,9R,10aR)-N-[(1S,2S,4S,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,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide.