Metabolite M9 (Odanacatib)
- Name
- M9 (Odanacatib)
- Description
- Not Available
- Structure
Structure for M9 (Odanacatib)
- Synonyms
- Not Available
- UNII
- J9R5BNL6KX
- CAS number
- Not Available
- Weight
- Average: 506.45
Monoisotopic: 506.085837919 - Chemical Formula
- C21H21F3O9S
- InChI Key
- ARJFPVWOMJKCQD-DOZWFGMRSA-N
- InChI
- InChI=1S/C21H21F3O9S/c1-34(30,31)13-8-6-11(7-9-13)10-2-4-12(5-3-10)18(21(22,23)24)33-20-16(27)14(25)15(26)17(32-20)19(28)29/h2-9,14-18,20,25-27H,1H3,(H,28,29)/t14-,15-,16+,17-,18-,20-/m0/s1
- IUPAC Name
- (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(1S)-2,2,2-trifluoro-1-{4'-methanesulfonyl-[1,1'-biphenyl]-4-yl}ethoxy]oxane-2-carboxylic acid
- SMILES
- CS(=O)(=O)C1=CC=C(C=C1)C1=CC=C(C=C1)[C@H](O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C(F)(F)F
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 199.59605 predictedDeepCCS 1.0 (2019) [M+H]+ 201.42096 predictedDeepCCS 1.0 (2019) [M+Na]+ 207.02678 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.345 mg/mL ALOGPS logP 1.93 ALOGPS logP 1.26 Chemaxon logS -3.2 ALOGPS pKa (Strongest Acidic) 3.73 Chemaxon pKa (Strongest Basic) -3.7 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 150.59 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 109.41 m3·mol-1 Chemaxon Polarizability 46.4 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon