methyl (2S,3S,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-{[12-chloro-9-(2-fluorophenyl)-2,4,8-triazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,8,11,13-hexaen-3-yl]methoxy}oxane-2-carboxylate

• ChemBase ID: 170930
• Molecular Formular: C31H29ClFN3O10
• Molecular Mass: 658.0274632
• Monoisotopic Mass: 657.15255004
• SMILES: c1(c(cccc1)F)C1=NCc2n(c3c1cc(cc3)Cl)c(nc2)CO[C@@H]1O[C@H]([C@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1O[C@@H](OCc2ncc3n2c2ccc(cc2C(=NC3)c2ccccc2F)Cl)[C@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C31H29ClFN3O10/c1-15(37)43-26-27(44-16(2)38)29(45-17(3)39)31(46-28(26)30(40)41-4)42-14-24-34-12-19-13-35-25(20-7-5-6-8-22(20)33)21-11-18(32)9-10-23(21)36(19)24/h5-12,26-29,31H,13-14H2,1-4H3/t26-,27-,28-,29+,31+/m0/s1
• InChIKey: YNHQYVBQBUYLNY-WCDZDMCASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,3S,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-{[12-chloro-9-(2-fluorophenyl)-2,4,8-triazatricyclo[8.4.0.0^2,^6]tetradeca-1(10),3,5,8,11,13-hexaen-3-yl]methoxy}oxane-2-carboxylate
• IUPAC Traditional name: methyl (2S,3S,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-{[12-chloro-9-(2-fluorophenyl)-2,4,8-triazatricyclo[8.4.0.0^2,^6]tetradeca-1(10),3,5,8,11,13-hexaen-3-yl]methoxy}oxane-2-carboxylate
• Synonyms: [8-Chloro-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-1-yl]methyl- β-D-glucopyranosiduronic Acid Triacetate Methyl Ester; 1'-Hydroxy Midazolam-β-D-glucuronide Triacetate Methyl Ester

Database IDs

• PubChem SID: 164226840
• PubChem CID: 71749192

CALCULATED PROPERTIES

• Log P: 2.0908
• Molar Refractivity: 165.6362 cm^3
• Polarizability: 61.94992 Å^3
• Polar Surface Area: 153.84 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 1.9803594
• LogD (pH = 7.4): 2.0892103

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Off-White Solid

Safety Information

• Storage Condition: Refrigerator, under inert atmosphere

DETAILS

Toronto Research Chemicals - H948440

The major metabolite of Midazolam (M343000).