Metabolite Mirabegron M12 metabolite
- Name
- Mirabegron M12 metabolite
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 9B7762GTP4
- CAS number
- Not Available
- Weight
- Average: 614.63
Monoisotopic: 614.168264356 - Chemical Formula
- C28H30N4O10S
- InChI Key
- KGQGNAYBJXXZGU-AMWBNRJOSA-N
- InChI
- InChI=1S/C28H30N4O10S/c29-27-31-18(14-43-27)12-20(34)30-17-8-6-15(7-9-17)10-11-32(13-19(33)16-4-2-1-3-5-16)28(40)42-26-23(37)21(35)22(36)24(41-26)25(38)39/h1-9,14,21-24,26,35-37H,10-13H2,(H2,29,31)(H,30,34)(H,38,39)/t21-,22-,23+,24-,26-/m0/s1
- IUPAC Name
- (2S,3S,4S,5R,6S)-6-{[(2-{4-[2-(2-amino-1,3-thiazol-4-yl)acetamido]phenyl}ethyl)(2-oxo-2-phenylethyl)carbamoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
- SMILES
- NC1=NC(CC(=O)NC2=CC=C(CCN(CC(=O)C3=CC=CC=C3)C(=O)O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C=C2)=CS1
- Reactions
- Mirabegron Mirabegron M12 metabolite
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 226.25795 predictedDeepCCS 1.0 (2019) [M+H]+ 228.08284 predictedDeepCCS 1.0 (2019) [M+Na]+ 233.70126 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 52084103
- ChEMBL
- CHEMBL3542358
- ZINC
- ZINC000299853417
- Predicted Properties
Property Value Source Water Solubility 0.0215 mg/mL ALOGPS logP 1.53 ALOGPS logP -0.16 Chemaxon logS -4.5 ALOGPS pKa (Strongest Acidic) 3.2 Chemaxon pKa (Strongest Basic) 4.54 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 11 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 221.84 Å2 Chemaxon Rotatable Bond Count 12 Chemaxon Refractivity 151.28 m3·mol-1 Chemaxon Polarizability 59.02 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