Rebaudioside A
[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4S,5R,9S,10R)-12-[(2R,3R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
Also Known As: Rebaudioside A|1-o-[(5|A,9|A,10|A)-12-{[|A-d-glucopyranosyl-(1-|1-o-[(5|A,9|A,10|A)-12-{[|A-d-glucopyranosyl-(1->2)-[|A-d-glucopyranosyl-(1->3)]-(3xi)-|A-d-ribo-hexopyranosyl]oxy}-18-oxokaur-16-en-18-yl]-d-glucopyranose
| Molecular Formula | C44H70O23 |
|---|---|
| Molecular Weight | 966.4308 g/mol |
| LogP | -2.7 |
| Topological Polar Surface Area | 374.0 Ų |
| Hydrogen Bond Donors | 14 |
| Hydrogen Bond Acceptors | 23 |
| Rotatable Bonds | 13 |
| Exact Mass | 966.4308 |
| Monoisotopic Mass | 966.4308 |
| Heavy Atoms | 67 |
| Complexity | 1750.0 |
Chemical Identifiers
| CAS Number | 6027-23-2 |
|---|---|
| SMILES | C[C@@]12CCC[C@@]([C@H]1CCC34[C@H]2CC(C(C3)C(=C)C4)O[C@H]5[C@@H](C([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)OC8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O |
| InChIKey | CHSPVGNDBQFQNR-VECHAMHWSA-N |
Product Overview
Rebaudioside A (CAS 6027-23-2), with molecular formula C44H70O23 and molecular weight 966.4308 g/mol. IUPAC: [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4S,5R,9S,10R)-12-[(2R,3R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate.