| CAS Number | 91683-37-3 |
| Catalog Number | AG00GX7P(AGN-PC-0VULQK) |
| Chemical Name | Flurbiprofen Acyl-b-D-glucuronide (Mixture of Diastereomers) |
| IUPAC Name | (2S,3S,4S,5R,6S)-6-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid |
| InChI | InChI=1S/C21H21FO8/c1-10(12-7-8-13(14(22)9-12)11-5-3-2-4-6-11)20(28)30-21-17(25)15(23)16(24)18(29-21)19(26)27/h2-10,15-18,21,23-25H,1H3,(H,26,27)/t10?,15-,16-,17+,18-,21-/m0/s1 |
| InChI Key | PLPQBSOCUVSKTP-DHOLTFTNSA-N |
| MDL Number | MFCD15071221 |
| Molecular Formula | C21H21FO8 |
| Molecular Weight | 420.3850 |
| SMILES | CC(C(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(=O)O)c2ccc(c(F)c2)c3ccccc3 |
| Synonyms | Flurbiprofen Glucuronide,
91683-37-3,
Flurbiprofen Acyl-|A-D-glucuronide (Mixture of Diastereomers),
1-(2-Fluoro-|A-methyl[1,1'-biphenyl]-4-acetate)-|A-D-glucopyranuronic Acid,
Flurbiprofen Acyl-b-D-glucuronide,
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| Complexity | 610 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 5 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 420.122g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 30 |
| Hydrogen Bond Acceptor Count | 9 |
| Hydrogen Bond Donor Count | 4 |
| Isotope Atom Count | 0 |
| Molecular Weight | 420.389g/mol |
| Monoisotopic Mass | 420.122g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 134A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.1 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
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