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

• ChemBase ID: 220496
• Molecular Formular: C27H36N4O10S
• Molecular Mass: 608.66054
• Monoisotopic Mass: 608.21521437
• SMILES: c1(n(c(nn1)CCc1cc(c(cc1)OC)OC)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: COc1cc(CCc2nnc(n2C)S[C@@H]2O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]2NC(=O)C)OC(=O)C)OC(=O)C)ccc1OC
• InChI: InChI=1S/C27H36N4O10S/c1-14(32)28-23-25(40-17(4)35)24(39-16(3)34)21(13-38-15(2)33)41-26(23)42-27-30-29-22(31(27)5)11-9-18-8-10-19(36-6)20(12-18)37-7/h8,10,12,21,23-26H,9,11,13H2,1-7H3,(H,28,32)/t21-,23-,24-,25-,26+/m1/s1
• InChIKey: XYKXKKAJJSYDFW-OSQINFKHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276406
• PubChem CID: 17572299

CALCULATED PROPERTIES

• Acid pKa: 12.436154
• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): 0.7501769
• LogD (pH = 7.4): 0.75043124
• Log P: 0.75043803
• Molar Refractivity: 149.5068 cm^3
• Polarizability: 58.75055 Å^3
• Polar Surface Area: 166.4 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds