(3R,4S,5S,6S)-6-[(benzyloxy)carbonyl]-3,4,5-trihydroxyoxan-2-yl 2-butyl-4-chloro-1-[(4-{2-[1-(triphenylmethyl)-1H-1,2,3,4-tetrazol-5-yl]phenyl}phenyl)methyl]-1H-imidazole-5-carboxylate

• ChemBase ID: 179337
• Molecular Formular: C54H49ClN6O8
• Molecular Mass: 945.45526
• Monoisotopic Mass: 944.33004024
• SMILES: c1(c(cccc1)c1ccc(cc1)Cn1c(nc(c1C(=O)OC1[C@H]([C@H]([C@@H]([C@@H](O1)C(=O)OCc1ccccc1)O)O)O)Cl)CCCC)c1nnnn1C(c1ccccc1)(c1ccccc1)c1ccccc1
• Canonical SMILES: CCCCc1nc(c(n1Cc1ccc(cc1)c1ccccc1c1nnnn1C(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC1O[C@@H](C(=O)OCc2ccccc2)[C@H]([C@@H]([C@@H]1O)O)O)Cl
• InChI: InChI=1S/C54H49ClN6O8/c1-2-3-28-43-56-49(55)44(51(65)69-53-47(64)45(62)46(63)48(68-53)52(66)67-34-36-18-8-4-9-19-36)60(43)33-35-29-31-37(32-30-35)41-26-16-17-27-42(41)50-57-58-59-61(50)54(38-20-10-5-11-21-38,39-22-12-6-13-23-39)40-24-14-7-15-25-40/h4-27,29-32,45-48,53,62-64H,2-3,28,33-34H2,1H3/t45-,46-,47+,48-,53?/m0/s1
• InChIKey: ADKBBGHZIBIFJW-COOCSIPISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S,5S,6S)-6-[(benzyloxy)carbonyl]-3,4,5-trihydroxyoxan-2-yl 2-butyl-4-chloro-1-[(4-{2-[1-(triphenylmethyl)-1H-1,2,3,4-tetrazol-5-yl]phenyl}phenyl)methyl]-1H-imidazole-5-carboxylate
• IUPAC Traditional name: (3R,4S,5S,6S)-6-[(benzyloxy)carbonyl]-3,4,5-trihydroxyoxan-2-yl 2-butyl-5-chloro-3-[(4-{2-[1-(triphenylmethyl)-1,2,3,4-tetrazol-5-yl]phenyl}phenyl)methyl]imidazole-4-carboxylate
• Synonyms: 2-Butyl-4-chloro-1-[[2'-[1-(triphenylmethyl)-1H-tetrazol-5-yl][1,1'-biphenyl]-4-yl]methyl]-1H-imidazole-5-β-D-glucuronic Acid Methyl Ester; N-Trityl Losartan β-D-glucuronic Acid Methyl Ester(N1, N2 mixture)

Database IDs

• PubChem SID: 164235247
• PubChem CID: 71752869

CALCULATED PROPERTIES

• Acid pKa: 12.161538
• H Acceptors: 10
• H Donor: 3
• LogD (pH = 5.5): 10.248067
• LogD (pH = 7.4): 10.248446
• Log P: 10.248459
• Molar Refractivity: 284.2364 cm^3
• Polarizability: 102.206955 Å^3
• Polar Surface Area: 183.94 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Dimethylformamide; Methanol
• Apperance: Yellow Solid

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - T888920

Intermediate in the preparation of Losartan metabolites and impurities.