Metabolite O-desmethyl-des-4-chlorobenzoyl glucuronide
- Name
- O-desmethyl-des-4-chlorobenzoyl glucuronide
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 533.91
Monoisotopic: 533.1088737 - Chemical Formula
- C25H24ClNO10
- InChI Key
- QCBWEVBGELGABM-UHFFFAOYSA-N
- InChI
- InChI=1S/C25H24ClNO10/c1-11-15(10-18(28)36-25-21(31)19(29)20(30)22(37-25)24(33)34)16-9-14(35-2)7-8-17(16)27(11)23(32)12-3-5-13(26)6-4-12/h3-9,19-22,25,29-31H,10H2,1-2H3,(H,33,34)
- IUPAC Name
- 6-({2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetyl}oxy)-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)OC1OC(C(O)C(O)C1O)C(O)=O
- Reactions
- Acemetacin O-desmethyl-des-4-chlorobenzoyl
- O-desmethyl-des-4-chlorobenzoyl O-desmethyl-des-4-chlorobenzoyl glucuronide
- Acemetacin O-desmethyl-des-4-chlorobenzoyl
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 204.46422 predictedDeepCCS 1.0 (2019) [M+H]+ 206.8598 predictedDeepCCS 1.0 (2019) [M+Na]+ 212.77232 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 22378835
- Predicted Properties
Property Value Source Water Solubility 0.0649 mg/mL ALOGPS logP 2.25 ALOGPS logP 1.58 Chemaxon logS -3.9 ALOGPS pKa (Strongest Acidic) 3.18 Chemaxon pKa (Strongest Basic) -2.9 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 164.75 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 127.11 m3·mol-1 Chemaxon Polarizability 52.29 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