12'-Hydroxy-2',5'alpha-diisopropylergotaman-3',6',18-trione phosphate
[(1S,2R,4R,7S)-4-[[(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]amino]-5,8-dioxo-4,7-di(propan-2-yl)-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-2-yl] dihydrogen phosphate
Also Known As: EINECS 227-906-0|1,6,8-Triacetoxy-3-methylanthrachinon|12'-Hydroxy-2',5'alpha-diisopropylergotaman-3',6',18-trione phosphate|3',6',18-Trioxo-12'-(phosphonooxy)-2',5'alpha-di(propan-2-yl)ergotaman
| Molecular Formula | C31H40N5O8P |
|---|---|
| Molecular Weight | 641.2615 g/mol |
| LogP | 2.1572 |
| Topological Polar Surface Area | 164.74 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 6 |
| Exact Mass | 641.2615 |
| Monoisotopic Mass | 641.2615 |
| Heavy Atoms | 45 |
| Complexity | 1682.6199 |
Chemical Identifiers
| CAS Number | 6030-85-9 |
|---|---|
| SMILES | CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)OP(=O)(O)O |
Product Overview
12'-Hydroxy-2',5'alpha-diisopropylergotaman-3',6',18-trione phosphate (CAS 6030-85-9), with molecular formula C31H40N5O8P and molecular weight 641.2615 g/mol. IUPAC: [(1S,2R,4R,7S)-4-[[(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]amino]-5,8-dioxo-4,7-di(propan-2-yl)-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-2-yl] dihydrogen phosphate.
12'-Hydroxy-2',5'alpha-diisopropylergotaman-3',6',18-trione phosphate is a custom synthesis product. We offer services from milligram to kilogram scale.
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