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

• ChemBase ID: 219250
• Molecular Formular: C29H32N4O8S
• Molecular Mass: 596.65138
• Monoisotopic Mass: 596.194085
• SMILES: c1(n(c(nn1)c1ccc(cc1)C)c1ccccc1)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(n2c2ccccc2)c2ccc(cc2)C)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)NC(=O)C
• InChI: InChI=1S/C29H32N4O8S/c1-16-11-13-21(14-12-16)27-31-32-29(33(27)22-9-7-6-8-10-22)42-28-24(30-17(2)34)26(40-20(5)37)25(39-19(4)36)23(41-28)15-38-18(3)35/h6-14,23-26,28H,15H2,1-5H3,(H,30,34)/t23-,24-,25-,26-,28+/m1/s1
• InChIKey: STHHVBNURJGKBY-UMGWPWBVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275160
• PubChem CID: 16409165

CALCULATED PROPERTIES

• Acid pKa: 12.697684
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.236177
• LogD (pH = 7.4): 2.2361977
• Log P: 2.2362
• Molar Refractivity: 173.0565 cm^3
• Polarizability: 60.953342 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