Metabolite Acemetacin-acyl-beta-D-glucuronide
- Name
- Acemetacin-acyl-beta-D-glucuronide
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 593.97
Monoisotopic: 593.130003 - Chemical Formula
- C27H28ClNO12
- InChI Key
- LAHNBMODVSUOIS-UHFFFAOYSA-N
- InChI
- InChI=1S/C27H28ClNO12/c1-12-16(10-19(30)39-11-20(31)40-27-23(34)21(32)22(33)24(41-27)26(36)37)17-9-15(38-2)7-8-18(17)29(12)25(35)13-3-5-14(28)6-4-13/h3-9,20-24,27,31-34H,10-11H2,1-2H3,(H,36,37)
- IUPAC Name
- 6-[2-({2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetyl}oxy)-1-hydroxyethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
- SMILES
- COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(=O)OCC(O)OC1OC(C(O)C(O)C1O)C(O)=O
- Reactions
- Acemetacin O-demethylated acemetacin
- O-demethylated acemetacin Acemetacin-acyl-beta-D-glucuronide
- Acemetacin O-demethylated acemetacin
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 214.29106 predictedDeepCCS 1.0 (2019) [M+H]+ 216.68663 predictedDeepCCS 1.0 (2019) [M+Na]+ 222.59917 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0668 mg/mL ALOGPS logP 1.68 ALOGPS logP 1.17 Chemaxon logS -4 ALOGPS pKa (Strongest Acidic) 3.08 Chemaxon pKa (Strongest Basic) -2.9 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 11 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 194.21 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 139.18 m3·mol-1 Chemaxon Polarizability 57.99 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