(2S,3R,4R,5R,6R)-3-azido-4,5-bis[(4-chlorophenyl)methoxy]-6-{[(4-chlorophenyl)methoxy]methyl}-2-[(4-methylphenyl)sulfanyl]oxane

• ChemBase ID: 174170
• Molecular Formular: C34H32Cl3N3O4S
• Molecular Mass: 685.05958
• Monoisotopic Mass: 683.11791056
• SMILES: [C@H]1([C@@H]([C@@H]([C@@H](O[C@H]1COCc1ccc(cc1)Cl)Sc1ccc(cc1)C)N=[N+]=[N-])OCc1ccc(cc1)Cl)OCc1ccc(cc1)Cl
• Canonical SMILES: [N-]=[N+]=N[C@@H]1[C@H](Sc2ccc(cc2)C)O[C@H]([C@@H]([C@@H]1OCc1ccc(cc1)Cl)OCc1ccc(cc1)Cl)COCc1ccc(cc1)Cl
• InChI: InChI=1S/C34H32Cl3N3O4S/c1-22-2-16-29(17-3-22)45-34-31(39-40-38)33(43-20-25-8-14-28(37)15-9-25)32(42-19-24-6-12-27(36)13-7-24)30(44-34)21-41-18-23-4-10-26(35)11-5-23/h2-17,30-34H,18-21H2,1H3/t30-,31-,32+,33-,34+/m1/s1
• InChIKey: XCTYXPINJTUUQN-RUOAZZEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4R,5R,6R)-3-azido-4,5-bis[(4-chlorophenyl)methoxy]-6-{[(4-chlorophenyl)methoxy]methyl}-2-[(4-methylphenyl)sulfanyl]oxane
• IUPAC Traditional name: (2S,3R,4R,5R,6R)-3-azido-4,5-bis[(4-chlorophenyl)methoxy]-6-{[(4-chlorophenyl)methoxy]methyl}-2-[(4-methylphenyl)sulfanyl]oxane
• Synonyms: 4-Methylphenyl 2-Azido-3,4,6-tris-O-[(4-chlorophenyl)methyl]-2-deoxy-1-thio-β-D-galactopyranoside; 4-Methylphenyl 2-Azido-2-deoxy-3,4,6-tri-O-4-chlorobenzyl-1-thio-β-D-galactopyranoside

Database IDs

• CAS Number: 117153-30-7
• PubChem SID: 164230080
• PubChem CID: 14728649

CALCULATED PROPERTIES

• Acid pKa: 14.467971
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 9.934115
• LogD (pH = 7.4): 9.934115
• Log P: 10.048161
• Molar Refractivity: 180.5595 cm^3
• Polarizability: 70.39781 Å^3
• Polar Surface Area: 66.35 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Ether
• Apperance: Crystalline Solid
• Melting Point: 110-112°C