Metabolite 5-Hydroxyrofecoxib O-glucuronide
- Name
- 5-Hydroxyrofecoxib O-glucuronide
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 506.479
Monoisotopic: 506.088282236 - Chemical Formula
- C23H22O11S
- InChI Key
- LHTQNDXIYIUWMV-JSXGDUDQSA-N
- InChI
- InChI=1S/C23H22O11S/c1-35(30,31)13-9-7-12(8-10-13)15-14(11-5-3-2-4-6-11)21(29)33-22(15)34-23-18(26)16(24)17(25)19(32-23)20(27)28/h2-10,16-19,22-26H,1H3,(H,27,28)/t16-,17-,18+,19-,22?,23?/m0/s1
- IUPAC Name
- (2S,3S,4S,5R)-3,4,5-trihydroxy-6-{[3-(4-methanesulfonylphenyl)-5-oxo-4-phenyl-2,5-dihydrofuran-2-yl]oxy}oxane-2-carboxylic acid
- SMILES
- CS(=O)(=O)C1=CC=C(C=C1)C1=C(C(=O)OC1OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C1=CC=CC=C1
- Reactions
- Rofecoxib 5-Hydroxyrofecoxib
- 5-Hydroxyrofecoxib 5-Hydroxyrofecoxib O-glucuronide
- Rofecoxib 5-Hydroxyrofecoxib
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 202.95805 predictedDeepCCS 1.0 (2019) [M+H]+ 204.8077 predictedDeepCCS 1.0 (2019) [M+Na]+ 210.41353 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 1.26 mg/mL ALOGPS logP 0.43 ALOGPS logP 0.75 Chemaxon logS -2.6 ALOGPS pKa (Strongest Acidic) 2.94 Chemaxon pKa (Strongest Basic) -3.7 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 10 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 176.89 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 117.39 m3·mol-1 Chemaxon Polarizability 47.89 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon