Metabolite Sertraline carbamoyl-O-glucuronide
- Name
- Sertraline carbamoyl-O-glucuronide
- Description
- Not Available
- Structure
Structure for Sertraline carbamoyl-O-glucuronide
- Synonyms
- Not Available
- UNII
- 42M7V4CERF
- CAS number
- Not Available
- Weight
- Average: 526.36
Monoisotopic: 525.0957222 - Chemical Formula
- C24H25Cl2NO8
- InChI Key
- IFPBIAXQORQOIY-YCLZVOKTSA-N
- InChI
- InChI=1S/C24H25Cl2NO8/c1-27(24(33)35-23-20(30)18(28)19(29)21(34-23)22(31)32)17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(25)16(26)10-11/h2-6,8,10,12,17-21,23,28-30H,7,9H2,1H3,(H,31,32)/t12-,17-,18-,19-,20-,21?,23-/m0/s1
- IUPAC Name
- (3S,4S,5S,6S)-6-({[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl](methyl)carbamoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
- SMILES
- [H][C@@]1(O)[C@]([H])(O)[C@]([H])(OC(=O)N(C)[C@@]2([H])CC[C@@]([H])(C3=CC(Cl)=C(Cl)C=C3)C3=CC=CC=C23)OC([H])(C(O)=O)[C@@]1([H])O
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 200.34108 predictedDeepCCS 1.0 (2019) [M+H]+ 202.45204 predictedDeepCCS 1.0 (2019) [M+Na]+ 208.45415 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 28467762
- Predicted Properties
Property Value Source Water Solubility 0.0623 mg/mL ALOGPS logP 2.93 ALOGPS logP 3.28 Chemaxon logS -3.9 ALOGPS pKa (Strongest Acidic) 3.29 Chemaxon pKa (Strongest Basic) -3.7 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 136.76 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 124.46 m3·mol-1 Chemaxon Polarizability 51.19 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 No Chemaxon