Epoxyagroclavine-1
(2S,3S,5R,8R)-5,7-dimethyl-4-oxa-7,12-diazapentacyclo[8.6.1.02,8.03,5.013,17]heptadeca-1(17),10,13,15-tetraene
Also Known As: Epoxyagroclavine-1|Epoxyagroclavine|KST-1A8668|(8|A,9|A,10|A)-6,8-dimethyl-8,9-epoxyergoline|Ergoline, 8,9-epoxy-6,8-dimethyl-, (8beta,9beta,10beta)-|(2S,3S,5R,8R)-5,7-dimethyl-4-oxa-7,12-diazapentacyclo[8.6.1.02,8.03,5.013,17]heptadeca-1(17),10,13,15-tetraene|1a,3-dimethyl-1a,2,3,3a,4,6,9b,9c-octahydroindolo[4,3-fg]oxireno[2,3-c]quinoline|(2S,3S,5R,8R)-5,7-dimethyl-4-oxa-7,12-diazapentacyclo(8.6.1.02,8.03,5.013,17)heptadeca-1(17),10,13,15-tetraene
| Molecular Formula | C16H18N2O |
|---|---|
| Molecular Weight | 254.1419 g/mol |
| LogP | 2.0 |
| Topological Polar Surface Area | 31.6 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 0 |
| Exact Mass | 254.1419 |
| Monoisotopic Mass | 254.1419 |
| Heavy Atoms | 19 |
| Complexity | 414.0 |
Chemical Identifiers
| CAS Number | 87397-89-5 |
|---|---|
| SMILES | C[C@@]12CN([C@@H]3CC4=CNC5=CC=CC(=C45)[C@@H]3[C@@H]1O2)C |
| InChIKey | WASFVUNJIDBCHV-SYAUCNOPSA-N |
Product Overview
Epoxyagroclavine-1 (CAS 87397-89-5), with molecular formula C16H18N2O and molecular weight 254.1419 g/mol. IUPAC: (2S,3S,5R,8R)-5,7-dimethyl-4-oxa-7,12-diazapentacyclo[8.6.1.02,8.03,5.013,17]heptadeca-1(17),10,13,15-tetraene.
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