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

• ChemBase ID: 219993
• Molecular Formular: C23H27ClN4O8S
• Molecular Mass: 555.00048
• Monoisotopic Mass: 554.12381252
• SMILES: n1(c(nnc1S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C)c1c(Cl)cccc1)C
• Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](Sc2nnc(n2C)c2ccccc2Cl)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)NC(=O)C
• InChI: InChI=1S/C23H27ClN4O8S/c1-11(29)25-18-20(35-14(4)32)19(34-13(3)31)17(10-33-12(2)30)36-22(18)37-23-27-26-21(28(23)5)15-8-6-7-9-16(15)24/h6-9,17-20,22H,10H2,1-5H3,(H,25,29)/t17-,18-,19-,20-,22+/m1/s1
• InChIKey: UIBDVSGDFNBCJN-DOSYZEEDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275903
• PubChem CID: 17571858

CALCULATED PROPERTIES

• Acid pKa: 12.05483
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.292597
• LogD (pH = 7.4): 1.2926135
• Log P: 1.2926223
• Molar Refractivity: 142.7232 cm^3
• Polarizability: 52.729572 Å^3
• Polar Surface Area: 147.94 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds