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

• ChemBase ID: 219357
• Molecular Formular: C28H29ClN4O8S
• Molecular Mass: 617.06986
• Monoisotopic Mass: 616.13946259
• 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)c1ccccc1
• Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](Sc2nnc(n2c2ccccc2)c2ccccc2Cl)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)NC(=O)C
• InChI: InChI=1S/C28H29ClN4O8S/c1-15(34)30-23-25(40-18(4)37)24(39-17(3)36)22(14-38-16(2)35)41-27(23)42-28-32-31-26(20-12-8-9-13-21(20)29)33(28)19-10-6-5-7-11-19/h5-13,22-25,27H,14H2,1-4H3,(H,30,34)/t22-,23-,24-,25-,27+/m1/s1
• InChIKey: HQRSLVNTRYJBFA-CMSSPHMHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275267
• PubChem CID: 16409264

CALCULATED PROPERTIES

• Acid pKa: 12.187518
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.2869866
• LogD (pH = 7.4): 2.2869933
• Log P: 2.287
• Molar Refractivity: 172.8201 cm^3
• Polarizability: 61.124752 Å^3
• Polar Surface Area: 147.94 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds