Dihydroxygenine-ajmaline bromide
[14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2-(13-ethyl-14,18-dihydroxy-8-methyl-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-15-yl)acetate bromide
Also Known As: Dihydroxygenine-ajmaline bromide|Ajmalanium, 4-(2-(((3-beta,5-beta,14-beta)-21,23-epoxy-14-hydroxy-23-oxo-24-norchol-20(22)-en-3-yl)oxy)-2-oxoethyl)-17,21-dihydroxy-, bromide (17R,21-alpha)-|3-{[(17,21-Dihydroxyajmalan-4-ium-4-yl)acetyl]oxy}-14-hydroxycard-20(22)-enolide bromide|(8R,10R,11S,11aS,13S)-9-ethyl-8,13-dihydroxy-7-(2-(((10S,13R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2,5-dihydrofuran-3-yl)hexadecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy)-2-oxoethyl)-5-methyl-5,5a,6,7,8,9,10,11,11a,12-decahydro-6,10:11,12a-dimethanoindolo[3,2-b]quinolizin-7-ium bromide [M+H]+
| Molecular Formula | C45H61BrN2O7 |
|---|---|
| Molecular Weight | 820.3662 g/mol |
| LogP | 2.2421 |
| Topological Polar Surface Area | 116.53 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 5 |
| Exact Mass | 820.3662 |
| Monoisotopic Mass | 820.3662 |
| Heavy Atoms | 55 |
| Complexity | 1840.6538 |
Chemical Identifiers
| CAS Number | 83048-05-9 |
|---|---|
| SMILES | CCC1C2CC3C4C5(CC(C2C5O)[N+]3(C1O)CC(=O)OC6CCC7(C(C6)CCC8C7CCC9(C8(CCC9C1=CC(=O)OC1)O)C)C)C1=CC=CC=C1N4C.[Br-] |
Product Overview
Dihydroxygenine-ajmaline bromide (CAS 83048-05-9), with molecular formula C45H61BrN2O7 and molecular weight 820.3662 g/mol. IUPAC: [14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2-(13-ethyl-14,18-dihydroxy-8-methyl-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-15-yl)acetate bromide.