5-Hydroxyrofecoxib glucuronide
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-methylsulfonylphenyl)-5-oxo-4-phenyloxolan-2-yl]oxyoxane-2-carboxylic acid
Also Known As: 5-hydroxyrofecoxib glucuronide|5-hydroxyrofecoxib-O-glucuronide|O-glucuronide of 5-hydroxyrofecoxib|3-[4-(Methanesulfonyl)phenyl]-5-oxo-4-phenyloxolan-2-yl beta-D-glucopyranosiduronic acid|(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-methylsulfonylphenyl)-5-oxo-4-phenyloxolan-2-yl]oxyoxane-2-carboxylic acid|2(3H)-furanone, 5-(beta-D-glucopyranuronosyloxy)dihydro-4-[4-(methylsulfonyl)phenyl]-3-phenyl-|beta-D-Glucopyranosiduronic acid, 2,5-dihydro-3-[4-(methylsulfonyl)phenyl]-5-oxo-4-phenyl-2-furanyl (9CI)
| Molecular Formula | C23H24O11S |
|---|---|
| Molecular Weight | 508.10394 g/mol |
| LogP | 0.6 |
| Topological Polar Surface Area | 185.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 11 |
| Rotatable Bonds | 6 |
| Exact Mass | 508.10394 |
| Monoisotopic Mass | 508.10394 |
| Heavy Atoms | 35 |
| Complexity | 872.0 |
Chemical Identifiers
| CAS Number | 308364-83-2 |
|---|---|
| SMILES | CS(=O)(=O)C1=CC=C(C=C1)C2C(C(=O)OC2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C4=CC=CC=C4 |
| InChIKey | CREPVPXECXYFRQ-CKIVNQHPSA-N |
Product Overview
5-Hydroxyrofecoxib glucuronide (CAS 308364-83-2), with molecular formula C23H24O11S and molecular weight 508.10394 g/mol. IUPAC: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-methylsulfonylphenyl)-5-oxo-4-phenyloxolan-2-yl]oxyoxane-2-carboxylic acid.
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