RefChem:1076252
(9R,10S,13S,14R,16S,18R)-4-bromo-13-ethyl-8,15-dimethyl-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5-triene-14,18-diol;(2R,3R)-2,3,4-trihydroxy-4-oxobutanoate
Also Known As: N(sub b)-Methyl-10-bromosandwicinium hydrogen tartrate|Ajmalanium, 10-bromo-17,21-dihydroxy-4-methyl-, (17R,21-alpha)-, salt with (R-(R*,R*))-2,3-dihydroxybutanedioic acid (1:1)|10-Bromo-17,21-dihydroxy-4-methylajmalan-4-ium 3-carboxy-2,3-dihydroxypropanoate|(16xi,17R)-10-Bromo-17,21alpha-dihydroxy-4-methylajmalan-4-ium (2R,3R)-3-carboxy-2,3-dihydroxypropanoate
| Molecular Formula | C25H33BrN2O8 |
|---|---|
| Molecular Weight | 568.142 g/mol |
| LogP | -0.9957 |
| Topological Polar Surface Area | 161.59 Ų |
| Hydrogen Bond Donors | 5 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 4 |
| Exact Mass | 568.142 |
| Monoisotopic Mass | 568.142 |
| Heavy Atoms | 36 |
| Complexity | 1085.8175 |
Chemical Identifiers
| CAS Number | 79731-83-2 |
|---|---|
| SMILES | CC[C@@H]1[C@H]([N+]2([C@H]3CC1C4[C@@H]2CC5([C@H]3N(C6=C5C=C(C=C6)Br)C)[C@@H]4O)C)O.[C@@H]([C@H](C(=O)[O-])O)(C(=O)O)O |
Product Overview
RefChem:1076252 (CAS 79731-83-2), with molecular formula C25H33BrN2O8 and molecular weight 568.142 g/mol. IUPAC: (9R,10S,13S,14R,16S,18R)-4-bromo-13-ethyl-8,15-dimethyl-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5-triene-14,18-diol;(2R,3R)-2,3,4-trihydroxy-4-oxobutanoate.