Metabolite M21 Umeclidinium
- Name
- M21 Umeclidinium
- Description
- Not Available
- Structure
Structure for M21 Umeclidinium
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 620.718
Monoisotopic: 620.285408357 - Chemical Formula
- C35H42NO9
- InChI Key
- GRUWGDKXQATADU-UHFFFAOYSA-O
- InChI
- InChI=1S/C35H41NO9/c37-28-29(38)31(32(40)41)45-33(30(28)39)44-27-13-11-24(12-14-27)23-43-22-21-36-18-15-34(16-19-36,17-20-36)35(42,25-7-3-1-4-8-25)26-9-5-2-6-10-26/h1-14,28-31,33,37-39,42H,15-23H2/p+1
- IUPAC Name
- 1-[2-({4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}methoxy)ethyl]-4-(hydroxydiphenylmethyl)-1-azabicyclo[2.2.2]octan-1-ium
- SMILES
- OC1C(O)C(OC2=CC=C(COCC[N+]34CCC(CC3)(CC4)C(O)(C3=CC=CC=C3)C3=CC=CC=C3)C=C2)OC(C1O)C(O)=O
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available- External Links
- Not Available
- Predicted Properties
Property Value Source logP -1.6 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 145.91 Å2 Chemaxon Rotatable Bond Count 11 Chemaxon Refractivity 175.75 m3·mol-1 Chemaxon Polarizability 67.4 Å3 Chemaxon Number of Rings 6 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon