Metabolite Carvedilol Glucuronide
- Name
- Carvedilol Glucuronide
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- X2494I96FS
- CAS number
- Not Available
- Weight
- Average: 582.606
Monoisotopic: 582.221345303 - Chemical Formula
- C30H34N2O10
- InChI Key
- PUVQFGCELBOSRN-VWRHRJFVSA-N
- InChI
- InChI=1S/C30H34N2O10/c1-38-21-10-4-5-11-22(21)39-14-13-31-15-17(41-30-27(35)25(33)26(34)28(42-30)29(36)37)16-40-23-12-6-9-20-24(23)18-7-2-3-8-19(18)32-20/h2-12,17,25-28,30-35H,13-16H2,1H3,(H,36,37)/t17?,25-,26-,27+,28-,30?/m0/s1
- IUPAC Name
- (2S,3S,4S,5R)-6-{[1-(9H-carbazol-4-yloxy)-3-{[2-(2-methoxyphenoxy)ethyl]amino}propan-2-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
- SMILES
- COC1=CC=CC=C1OCCNCC(COC1=CC=CC2=C1C1=CC=CC=C1N2)OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O
- Reactions
- Carvedilol Carvedilol Glucuronide
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 217.28749 predictedDeepCCS 1.0 (2019) [M+H]+ 219.11237 predictedDeepCCS 1.0 (2019) [M+Na]+ 225.95677 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 57620685
- Predicted Properties
Property Value Source Water Solubility 0.0869 mg/mL ALOGPS logP 2.01 ALOGPS logP -0.5 Chemaxon logS -3.8 ALOGPS pKa (Strongest Acidic) 3.07 Chemaxon pKa (Strongest Basic) 8.67 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 11 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 171.96 Å2 Chemaxon Rotatable Bond Count 13 Chemaxon Refractivity 147.92 m3·mol-1 Chemaxon Polarizability 59.98 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon