2-Bromoergosine
(6aR,9R)-5-bromo-N-[(1S,2S,4R,7S)-2-hydroxy-4-methyl-7-(2-methylpropyl)-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
Also Known As: 2-Bromoergosine|Ergotaman-3',6',18-trione, 2-bromo-12'-hydroxy-2'-methyl-5'-(2-methylpropyl)-, (5'alpha)-|2-Bromo-12'-hydroxy-2'-methyl-5'alpha-(2-methylpropyl)-3',6',18-trioxoergotaman
| Molecular Formula | C30H36BrN5O5 |
|---|---|
| Molecular Weight | 625.19 g/mol |
| LogP | 2.5567 |
| Topological Polar Surface Area | 118.21 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 625.19 |
| Monoisotopic Mass | 625.19 |
| Heavy Atoms | 41 |
| Complexity | 1519.9026 |
Chemical Identifiers
| CAS Number | 62064-57-7 |
|---|---|
| SMILES | CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C)NC(=O)[C@H]4CN([C@@H]5CC6=C(NC7=CC=CC(=C67)C5=C4)Br)C)O |
Product Overview
2-Bromoergosine (CAS 62064-57-7), with molecular formula C30H36BrN5O5 and molecular weight 625.19 g/mol. IUPAC: (6aR,9R)-5-bromo-N-[(1S,2S,4R,7S)-2-hydroxy-4-methyl-7-(2-methylpropyl)-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.
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