Metabolite O-demethylated formoterol (M1) glucuronide 2
- Name
- O-demethylated formoterol (M1) glucuronide 2
- Description
- Not Available
- Structure
Structure for O-demethylated formoterol (M1) glucuronide 2
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 506.508
Monoisotopic: 506.190045174 - Chemical Formula
- C24H30N2O10
- InChI Key
- VEJOQCSIGYYAAC-KBNDCLIVSA-N
- InChI
- InChI=1S/C24H30N2O10/c1-12(8-13-2-5-15(28)6-3-13)25-10-17(29)14-4-7-18(16(9-14)26-11-27)35-24-21(32)19(30)20(31)22(36-24)23(33)34/h2-7,9,11-12,17,19-22,24-25,28-32H,8,10H2,1H3,(H,26,27)(H,33,34)/t12?,17?,19-,20-,21+,22-,24?/m0/s1
- IUPAC Name
- (2S,3S,4S,5R)-6-[2-formamido-4-(1-hydroxy-2-{[1-(4-hydroxyphenyl)propan-2-yl]amino}ethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
- SMILES
- CC(CC1=CC=C(O)C=C1)NCC(O)C1=CC(NC=O)=C(OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 208.066 predictedDeepCCS 1.0 (2019) [M+H]+ 209.8909 predictedDeepCCS 1.0 (2019) [M+Na]+ 216.36058 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 1.37 mg/mL ALOGPS logP 0.16 ALOGPS logP -2.5 Chemaxon logS -2.6 ALOGPS pKa (Strongest Acidic) 2.79 Chemaxon pKa (Strongest Basic) 9.53 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 11 Chemaxon Hydrogen Donor Count 8 Chemaxon Polar Surface Area 198.04 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 125.4 m3·mol-1 Chemaxon Polarizability 50.6 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon