Metabolite para-O-Glucuronide rosiglitazone
- Name
- para-O-Glucuronide rosiglitazone
- Description
- Not Available
- Structure
Structure for para-O-Glucuronide rosiglitazone
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 549.55
Monoisotopic: 549.141714789 - Chemical Formula
- C24H27N3O10S
- InChI Key
- QGESYIGEZXWVIN-AZNQAGSMSA-N
- InChI
- InChI=1S/C24H27N3O10S/c1-27(8-9-35-13-4-2-12(3-5-13)10-15-21(31)26-24(34)38-15)16-7-6-14(11-25-16)36-23-19(30)17(28)18(29)20(37-23)22(32)33/h2-7,11,15,17-20,23,28-30H,8-10H2,1H3,(H,32,33)(H,26,31,34)/t15?,17-,18-,19+,20-,23?/m0/s1
- IUPAC Name
- (2S,3S,4S,5R)-6-({6-[(2-{4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy}ethyl)(methyl)amino]pyridin-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
- SMILES
- CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=C(OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=N1
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 207.13896 predictedDeepCCS 1.0 (2019) [M+H]+ 208.96387 predictedDeepCCS 1.0 (2019) [M+Na]+ 214.58107 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.985 mg/mL ALOGPS logP 0.78 ALOGPS logP -0.84 Chemaxon logS -2.8 ALOGPS pKa (Strongest Acidic) 2.97 Chemaxon pKa (Strongest Basic) 5.62 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 12 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 187.98 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 131.78 m3·mol-1 Chemaxon Polarizability 54.64 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon