Products 1398-13-6
CAS 1398-13-6 is the registry number for Atractylic acid. Offered by: MedChemExpress. Available pack sizes: Get quote.
(1S,4S,5R,7R,9S,10R,13S,15S)-15-hydroxy-7-[(2R,3R,4R,5R,6R)-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid (CAS 1398-13-6) is a chemical compound with the molecular formula C30H46O16S2 and a molecular weight of 726.8 g/mol. IUPAC name: (1S,4S,5R,7R,9S,10R,13S,15S)-15-hydroxy-7-[(2R,3R,4R,5R,6R)-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid. InChIKey: FYQXODZRNSCOTR-ANFZLNLLSA-N.
| Molecular formula | C30H46O16S2 |
|---|---|
| Molecular weight | 726.8 g/mol |
| IUPAC name | (1S,4S,5R,7R,9S,10R,13S,15S)-15-hydroxy-7-[(2R,3R,4R,5R,6R)-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid |
| InChIKey | FYQXODZRNSCOTR-ANFZLNLLSA-N |
| SMILES | CC(C)CC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2C[C@H]([C@@H]3CC[C@]45C[C@H](CC[C@@H]4[C@]3(C2)C)C(=C)[C@@H]5O)C(=O)O)CO)OS(=O)(=O)O)OS(=O)(=O)O |
Computed by PubChem (NCBI)
Synonyms:
Atractylic Acid