[(2R,3S,4R,5R,6S)-3,4-bis(acetyloxy)-6-{[5-(2-chlorophenoxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-5-acetamidooxan-2-yl]methyl acetate

• ChemBase ID: 219862
• Molecular Formular: C24H29ClN4O9S
• Molecular Mass: 585.02646
• Monoisotopic Mass: 584.13437721
• SMILES: c1(n(c(nn1)COc1c(Cl)cccc1)C)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C
• Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](Sc2nnc(n2C)COc2ccccc2Cl)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)NC(=O)C
• InChI: InChI=1S/C24H29ClN4O9S/c1-12(30)26-20-22(37-15(4)33)21(36-14(3)32)18(10-34-13(2)31)38-23(20)39-24-28-27-19(29(24)5)11-35-17-9-7-6-8-16(17)25/h6-9,18,20-23H,10-11H2,1-5H3,(H,26,30)/t18-,20-,21-,22-,23+/m1/s1
• InChIKey: WVCXBUATTZQVSZ-KNQBKSORSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3S,4R,5R,6S)-3,4-bis(acetyloxy)-6-{[5-(2-chlorophenoxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-5-acetamidooxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3S,4R,5R,6S)-3,4-bis(acetyloxy)-6-{[5-(2-chlorophenoxymethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl}-5-acetamidooxan-2-yl]methyl acetate

Database IDs

• PubChem SID: 164275772
• PubChem CID: 17571741

CALCULATED PROPERTIES

• Acid pKa: 12.213846
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 0.9078079
• LogD (pH = 7.4): 0.90781426
• Log P: 0.90782034
• Molar Refractivity: 138.0244 cm^3
• Polarizability: 54.656456 Å^3
• Polar Surface Area: 157.17 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds