12'-Hydroxy-5'alpha-isobutyl-2'-isopropylergotaman-3',6',18-trionephosphate
(6aR,9R)-N-[(1S,2S,4R,7R)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-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;phosphoric acid
Also Known As: EINECS 227-939-0|12'-Hydroxy-5'alpha-isobutyl-2'-isopropylergotaman-3',6',18-trionephosphate|Phosphoric acid--12'-hydroxy-5'beta-(2-methylpropyl)-3',6',18-trioxo-2'-(propan-2-yl)ergotaman (1/1)
| Molecular Formula | C32H44N5O9P |
|---|---|
| Molecular Weight | 673.28766 g/mol |
| LogP | 1.5017 |
| Topological Polar Surface Area | 195.97 Ų |
| Hydrogen Bond Donors | 6 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 5 |
| Exact Mass | 673.28766 |
| Monoisotopic Mass | 673.28766 |
| Heavy Atoms | 47 |
| Complexity | 1677.3383 |
Chemical Identifiers
| CAS Number | 6045-63-2 |
|---|---|
| SMILES | CC(C)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)O.OP(=O)(O)O |
Product Overview
12'-Hydroxy-5'alpha-isobutyl-2'-isopropylergotaman-3',6',18-trionephosphate (CAS 6045-63-2), with molecular formula C32H44N5O9P and molecular weight 673.28766 g/mol. IUPAC: (6aR,9R)-N-[(1S,2S,4R,7R)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-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;phosphoric acid.