Metabolite N-Desmethyl glucuronide rosiglitazone
- Name
- N-Desmethyl glucuronide rosiglitazone
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 535.524
Monoisotopic: 535.126064725 - Chemical Formula
- C23H25N3O10S
- InChI Key
- NLGMKXBTZZJJFK-UHFFFAOYSA-N
- InChI
- InChI=1S/C23H25N3O10S/c27-15-16(28)18(21(31)32)36-22(17(15)29)35-13-2-1-7-24-19(13)25-8-9-34-12-5-3-11(4-6-12)10-14-20(30)26-23(33)37-14/h1-7,14-18,22,27-29H,8-10H2,(H,24,25)(H,31,32)(H,26,30,33)
- IUPAC Name
- 3,4,5-trihydroxy-6-({2-[(2-{4-[(4-hydroxy-2-oxo-2,5-dihydro-1,3-thiazol-5-yl)methyl]phenoxy}ethyl)amino]pyridin-3-yl}oxy)oxane-2-carboxylic acid
- SMILES
- OC1C(OC2=C(NCCOC3=CC=C(CC4SC(=O)N=C4O)C=C3)N=CC=C2)OC(C(O)C1O)C(O)=O
- Reactions
- Rosiglitazone N-Desmethylrosiglitazone
- N-Desmethylrosiglitazone N-Desmethyl-ortho-hydroxy rosiglitazone
- N-Desmethyl-ortho-hydroxy rosiglitazone N-Desmethyl-ortho-O-sulfate rosiglitazone
- N-Desmethylrosiglitazone N-Desmethyl-para-hydroxy rosiglitazone
- N-Desmethyl-para-hydroxy rosiglitazone N-Desmethyl para-O-sulfate rosiglitazone
- N-Desmethylrosiglitazone N-Desmethyl glucuronide rosiglitazone
- N-Desmethylrosiglitazone N-Desmethyl-ortho-hydroxy rosiglitazone
- Rosiglitazone N-Desmethylrosiglitazone
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 217.25856 predictedDeepCCS 1.0 (2019) [M+H]+ 219.61655 predictedDeepCCS 1.0 (2019) [M+Na]+ 225.95961 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.286 mg/mL ALOGPS logP 1.04 ALOGPS logP -1.3 Chemaxon logS -3.3 ALOGPS pKa (Strongest Acidic) 3.09 Chemaxon pKa (Strongest Basic) 6.24 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 13 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 200.26 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 127.87 m3·mol-1 Chemaxon Polarizability 51.64 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