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

• ChemBase ID: 219536
• Molecular Formular: C26H34N4O8S
• Molecular Mass: 562.63516
• Monoisotopic Mass: 562.20973507
• SMILES: n1(c(S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C)nnc1c1ccccc1)CC(C)C
• Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](Sc2nnc(n2CC(C)C)c2ccccc2)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)NC(=O)C
• InChI: InChI=1S/C26H34N4O8S/c1-14(2)12-30-24(19-10-8-7-9-11-19)28-29-26(30)39-25-21(27-15(3)31)23(37-18(6)34)22(36-17(5)33)20(38-25)13-35-16(4)32/h7-11,14,20-23,25H,12-13H2,1-6H3,(H,27,31)/t20-,21-,22-,23-,25+/m1/s1
• InChIKey: KPCRYRRUYSHRNL-GAQRMDFMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275446
• PubChem CID: 16409437

CALCULATED PROPERTIES

• Acid pKa: 12.697834
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.9328425
• LogD (pH = 7.4): 1.9328784
• Log P: 1.9328808
• Molar Refractivity: 151.6626 cm^3
• Polarizability: 56.26343 Å^3
• Polar Surface Area: 147.94 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds