Metabolite Pindolol 3-glucuronide
- Name
- Pindolol 3-glucuronide
- Description
- Not Available
- Structure
Structure for Pindolol 3-glucuronide
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 440.449
Monoisotopic: 440.17948049 - Chemical Formula
- C20H28N2O9
- InChI Key
- HFEZIAYQMKKKEQ-LTWRKDPWSA-N
- InChI
- InChI=1S/C20H28N2O9/c1-10(2)22(31-20-17(26)15(24)16(25)18(30-20)19(27)28)8-11(23)9-29-14-5-3-4-13-12(14)6-7-21-13/h3-7,10-11,15-18,20-21,23-26H,8-9H2,1-2H3,(H,27,28)/t11?,15-,16-,17+,18-,20?/m0/s1
- IUPAC Name
- (2S,3S,4S,5R)-3,4,5-trihydroxy-6-({[2-hydroxy-3-(1H-indol-4-yloxy)propyl](propan-2-yl)amino}oxy)oxane-2-carboxylic acid
- SMILES
- CC(C)N(CC(O)COC1=CC=CC2=C1C=CN2)OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 190.40419 predictedDeepCCS 1.0 (2019) [M+H]+ 192.79976 predictedDeepCCS 1.0 (2019) [M+Na]+ 199.46924 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source logP -0.4 Chemaxon pKa (Strongest Acidic) 3.56 Chemaxon pKa (Strongest Basic) 0.71 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 10 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 164.94 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 105.24 m3·mol-1 Chemaxon Polarizability 43.79 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