Ergoninin
(6aS,9R)-N-[(1S,2S,4R,7R)-4-ethyl-2-hydroxy-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-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
Also Known As: Ergoninin|Ergoninine|KST-1A4066|(5|A,5'|A)-2'-ethyl-12'-hydroxy-3',6',18-trioxo-5'-(propan-2-yl)ergotaman|N-[(2R,5R,10aS,10bS)-2-Ethyl-10b-hydroxy-3,6-dioxo-5-(propan-2-yl)octahydro-8H-[1,3]oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl]-6-methyl-5alpha-9,10-didehydroergoline-8beta-carboximidic acid|N-[2-Ethyl-10b-hydroxy-3,6-dioxo-5-(propan-2-yl)octahydro-8H-[1,3]oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl]-6-methyl-9,10-didehydroergoline-8-carboximidic acid
| Molecular Formula | C30H37N5O5 |
|---|---|
| Molecular Weight | 547.2795 g/mol |
| LogP | 1.9 |
| 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 | 34896-18-9 |
|---|---|
| SMILES | CC[C@@]1(C(=O)N2[C@@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)C(C)C)NC(=O)[C@H]4CN([C@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C |
| InChIKey | XWTYUTWHTOOWSS-FPNLSDLLSA-N |
Product Overview
Ergoninin (CAS 34896-18-9), with molecular formula C30H37N5O5 and molecular weight 547.2795 g/mol. IUPAC: (6aS,9R)-N-[(1S,2S,4R,7R)-4-ethyl-2-hydroxy-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-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide.
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