Metabolite 5-hydroxy, 6-methoxy duloxetine glucuronide
- Name
- 5-hydroxy, 6-methoxy duloxetine glucuronide
- Description
- Not Available
- Structure
Structure for 5-hydroxy, 6-methoxy duloxetine glucuronide
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 519.57
Monoisotopic: 519.156302692 - Chemical Formula
- C25H29NO9S
- InChI Key
- YAGXEFDTWYZUEO-SJAIVRKUSA-N
- InChI
- InChI=1S/C25H29NO9S/c1-26-11-10-16(18-7-4-12-36-18)33-15-6-3-5-14-13(15)8-9-17(32-2)22(14)34-25-21(29)19(27)20(28)23(35-25)24(30)31/h3-9,12,16,19-21,23,25-29H,10-11H2,1-2H3,(H,30,31)/t16-,19-,20-,21+,23-,25?/m0/s1
- IUPAC Name
- (2S,3S,4S,5R)-3,4,5-trihydroxy-6-({2-methoxy-5-[(1S)-3-(methylamino)-1-(thiophen-2-yl)propoxy]naphthalen-1-yl}oxy)oxane-2-carboxylic acid
- SMILES
- CNCC[C@H](OC1=CC=CC2=C(OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C(OC)=CC=C12)C1=CC=CS1
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 211.04076 predictedDeepCCS 1.0 (2019) [M+H]+ 212.86565 predictedDeepCCS 1.0 (2019) [M+Na]+ 218.47145 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0243 mg/mL ALOGPS logP 2.02 ALOGPS logP -0.68 Chemaxon logS -4.3 ALOGPS pKa (Strongest Acidic) 2.93 Chemaxon pKa (Strongest Basic) 9.7 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 10 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 146.94 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 128.19 m3·mol-1 Chemaxon Polarizability 52.31 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