Dihydroergovaline
(6aR,9R,10aR)-N-[(1S,2S,4R,7S)-2-hydroxy-4-methyl-5,8-dioxo-7-propan-2-yl-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: Dihydroergovaline|KST-1A4122|Dihydroergocristine Mesilate EP Impurity D|Dimethylamino-1 (chloro-5' ethoxy-2')phenyl-2 pentane chlorhydrate|(5'|A,10|A)-12'-hydroxy-2'-methyl-3',6',18-trioxo-5'-(propan-2-yl)-9,10-dihydroergotaman|(6aR,9R,10aR)-N-[(1S,2S,4R,7S)-2-hydroxy-4-methyl-5,8-dioxo-7-propan-2-yl-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|5-Chloro-N,N-dimethyl-2-ethoxy-beta-propylbenzeneethanamine hydrochloride|Phenethylamine, 5-chloro-N,N-dimethyl-2-ethoxy-beta-propyl-, hydrochloride|Benzeneethanamine, 5-chloro-N,N-dimethyl-2-ethoxy-beta-propyl-, hydrochloride|Dimethylamino-1 (chloro-5' ethoxy-2')phenyl-2 pentane chlorhydrate [French]|(5' alpha)-9,10-dihydro-12'-hydroxy-2'-methyl-5'-(1-methylethyl)ergotaman-3',6',18-trione|(5'alpha)-9,10-Dihydro-12'-hydroxy-2'-methyl-5'-(1-methylethyl)ergotaman-3',6',18-trione|(6aR,9R,10aR)-N-((2R,5S,10aS,10bS)-10b-hydroxy-5-isopropyl-2-methyl-3,6-dioxooctahydro-2H-oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl)-7-methyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline-9-carboxamide|N-[(2R,5S,10aS,10bS)-10b-Hydroxy-2-methyl-3,6-dioxo-5-(propan-2-yl)octahydro-8H-[1,3]oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl]-6-methylergoline-8beta-carboximidic acid|N-[10b-Hydroxy-2-methyl-3,6-dioxo-5-(propan-2-yl)octahydro-8H-[1,3]oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl]-6-methylergoline-8-carboximidato
| Molecular Formula | C29H37N5O5 |
|---|---|
| Molecular Weight | 535.2795 g/mol |
| LogP | 1.7 |
| Topological Polar Surface Area | 118.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 3 |
| Exact Mass | 535.2795 |
| Monoisotopic Mass | 535.2795 |
| Heavy Atoms | 39 |
| Complexity | 1070.0 |
Chemical Identifiers
| CAS Number | 35366-21-3 |
|---|---|
| SMILES | CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C)NC(=O)[C@@H]4C[C@H]5[C@@H](CC6=CNC7=CC=CC5=C67)N(C4)C)O |
| InChIKey | NQRDVLDEYJYWQR-SZGCSELGSA-N |
Product Overview
Dihydroergovaline (CAS 35366-21-3), with molecular formula C29H37N5O5 and molecular weight 535.2795 g/mol. IUPAC: (6aR,9R,10aR)-N-[(1S,2S,4R,7S)-2-hydroxy-4-methyl-5,8-dioxo-7-propan-2-yl-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.