Ergosinine
(6aS,9R)-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: Ergosinine|KST-1A6521|(5|A,5'|A)-12'-hydroxy-2'-methyl-5'-(2-methylpropyl)-3',6',18-trioxoergotaman|(5'alpha,8alpha)-12'-Hydroxy-2'-methyl-5'-(2-methylpropyl)ergotaman-3',6',18-trione|Ergotaman-3',6',18-trione, 12'-hydroxy-2'-methyl-5'-(2-methylpropyl)-, (5'.alpha.,8.alpha.)-|Ergotaman-3',6',18-trione, 12'-hydroxy-2'-methyl-5'-(2-methylpropyl)-, (5'alpha,8alpha)-
| Molecular Formula | C30H37N5O5 |
|---|---|
| Molecular Weight | 547.2795 g/mol |
| LogP | 1.8 |
| Topological Polar Surface Area | 118.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 547.2795 |
| Monoisotopic Mass | 547.2795 |
| Heavy Atoms | 40 |
| Complexity | 1140.0 |
Chemical Identifiers
| CAS Number | 596-88-3 |
|---|---|
| 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=CNC7=CC=CC(=C67)C5=C4)C)O |
| InChIKey | NESVMZOPWPCFAU-UGTZLQJCSA-N |
Product Overview
Ergosinine (CAS 596-88-3), with molecular formula C30H37N5O5 and molecular weight 547.2795 g/mol. IUPAC: (6aS,9R)-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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