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

• ChemBase ID: 220452
• Molecular Formular: C28H38N4O9S
• Molecular Mass: 606.68772
• Monoisotopic Mass: 606.23594982
• SMILES: c1(n(c(nn1)COc1ccc(C(C)(C)C)cc1)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: CC(=O)OC[C@H]1O[C@@H](Sc2nnc(n2C)COc2ccc(cc2)C(C)(C)C)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)NC(=O)C
• InChI: InChI=1S/C28H38N4O9S/c1-15(33)29-23-25(40-18(4)36)24(39-17(3)35)21(13-37-16(2)34)41-26(23)42-27-31-30-22(32(27)8)14-38-20-11-9-19(10-12-20)28(5,6)7/h9-12,21,23-26H,13-14H2,1-8H3,(H,29,33)/t21-,23-,24-,25-,26+/m1/s1
• InChIKey: VUEIIBXTOTUGJY-OSQINFKHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276362
• PubChem CID: 17572256

CALCULATED PROPERTIES

• Acid pKa: 12.26918
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 1.8488195
• LogD (pH = 7.4): 1.8488266
• Log P: 1.8488319
• Molar Refractivity: 151.8855 cm^3
• Polarizability: 59.921173 Å^3
• Polar Surface Area: 157.17 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds