[(2R,3S,4R,5R,6S)-3,4-bis(acetyloxy)-5-acetamido-6-[(4-ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]oxan-2-yl]methyl acetate

• ChemBase ID: 219292
• Molecular Formular: C24H30N4O8S
• Molecular Mass: 534.582
• Monoisotopic Mass: 534.17843494
• SMILES: c1(n(c(nn1)c1ccccc1)CC)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: CCn1c(nnc1c1ccccc1)S[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1NC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C24H30N4O8S/c1-6-28-22(17-10-8-7-9-11-17)26-27-24(28)37-23-19(25-13(2)29)21(35-16(5)32)20(34-15(4)31)18(36-23)12-33-14(3)30/h7-11,18-21,23H,6,12H2,1-5H3,(H,25,29)/t18-,19-,20-,21-,23+/m1/s1
• InChIKey: KTNMCEHJGUQNFK-GJTYKATRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3S,4R,5R,6S)-3,4-bis(acetyloxy)-5-acetamido-6-[(4-ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]oxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3S,4R,5R,6S)-3,4-bis(acetyloxy)-5-acetamido-6-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]oxan-2-yl]methyl acetate

Database IDs

• PubChem SID: 164275202
• PubChem CID: 16409203

CALCULATED PROPERTIES

• Acid pKa: 12.621118
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.045347
• LogD (pH = 7.4): 1.0453827
• Log P: 1.0453856
• Molar Refractivity: 142.667 cm^3
• Polarizability: 52.60511 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