Metabolite 4-hydroxymethyl ambrisentan glucuronide
- Name
- 4-hydroxymethyl ambrisentan glucuronide
- Description
- Not Available
- Structure
Structure for 4-hydroxymethyl ambrisentan glucuronide
- Synonyms
- Not Available
- UNII
- V4FC3H4Y2E
- CAS number
- Not Available
- Weight
- Average: 570.551
Monoisotopic: 570.184959794 - Chemical Formula
- C28H30N2O11
- InChI Key
- HYNPRXQATWYSER-UDFRSJDBSA-N
- InChI
- InChI=1S/C28H30N2O11/c1-15-13-18(14-31)30-27(29-15)40-23(25(37)41-26-21(34)19(32)20(33)22(39-26)24(35)36)28(38-2,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-13,19-23,26,31-34H,14H2,1-2H3,(H,35,36)/t19-,20-,21+,22-,23-,26?/m1/s1
- IUPAC Name
- (2R,3R,4R,5S)-3,4,5-trihydroxy-6-{[(2S)-2-{[4-(hydroxymethyl)-6-methylpyrimidin-2-yl]oxy}-3-methoxy-3,3-diphenylpropanoyl]oxy}oxane-2-carboxylic acid
- SMILES
- COC([C@H](OC1=NC(CO)=CC(C)=N1)C(=O)OC1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C(O)=O)(C1=CC=CC=C1)C1=CC=CC=C1
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 217.44359 predictedDeepCCS 1.0 (2019) [M+H]+ 219.26848 predictedDeepCCS 1.0 (2019) [M+Na]+ 224.89084 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.229 mg/mL ALOGPS logP 1.07 ALOGPS logP 0.84 Chemaxon logS -3.4 ALOGPS pKa (Strongest Acidic) 2.8 Chemaxon pKa (Strongest Basic) 1.36 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 12 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 197.99 Å2 Chemaxon Rotatable Bond Count 11 Chemaxon Refractivity 138.17 m3·mol-1 Chemaxon Polarizability 55.19 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon