Metabolite 4-trans-hydroxycyclohexyl glyburide
- Name
- 4-trans-hydroxycyclohexyl glyburide
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 8J8OD7PL2J
- CAS number
- Not Available
- Weight
- Average: 510.003
Monoisotopic: 509.13873404 - Chemical Formula
- C23H28ClN3O6S
- InChI Key
- IUWSGCQEWOOQDN-IYARVYRRSA-N
- InChI
- InChI=1S/C23H28ClN3O6S/c1-33-21-11-4-16(24)14-20(21)22(29)25-13-12-15-2-9-19(10-3-15)34(31,32)27-23(30)26-17-5-7-18(28)8-6-17/h2-4,9-11,14,17-18,28H,5-8,12-13H2,1H3,(H,25,29)(H2,26,27,30)/t17-,18-
- IUPAC Name
- 5-chloro-2-methoxy-N-(2-{4-[({[(1r,4r)-4-hydroxycyclohexyl]carbamoyl}amino)sulfonyl]phenyl}ethyl)benzamide
- SMILES
- [H]N(C(=O)C1=C(OC([H])([H])[H])C([H])=C([H])C(Cl)=C1[H])C([H])([H])C([H])([H])C1=C([H])C([H])=C(C([H])=C1[H])S(=O)(=O)N([H])C(=O)N([H])[C@@]1([H])C([H])([H])C([H])([H])[C@]([H])(O)C([H])([H])C1([H])[H]
- Reactions
- Glyburide 4-trans-hydroxycyclohexyl glyburide
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 216.5056077 predictedDarkChem Lite v0.1.0 [M-H]- 223.3701077 predictedDarkChem Lite v0.1.0 [M-H]- 208.76353 predictedDeepCCS 1.0 (2019) [M+H]+ 216.1770077 predictedDarkChem Lite v0.1.0 [M+H]+ 222.7597077 predictedDarkChem Lite v0.1.0 [M+H]+ 211.15909 predictedDeepCCS 1.0 (2019) [M+Na]+ 215.4958077 predictedDarkChem Lite v0.1.0 [M+Na]+ 223.3458077 predictedDarkChem Lite v0.1.0 [M+Na]+ 217.28914 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060938
- ChemSpider
- 23936307
- ChEMBL
- CHEMBL575837
- ZINC
- ZINC000100054519
- Predicted Properties
Property Value Source Water Solubility 0.0184 mg/mL ALOGPS logP 2.31 ALOGPS logP 2.4 Chemaxon logS -4.4 ALOGPS pKa (Strongest Acidic) 4.32 Chemaxon pKa (Strongest Basic) -1.4 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 133.83 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 128.65 m3·mol-1 Chemaxon Polarizability 51.78 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon