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

• ChemBase ID: 219682
• Molecular Formular: C25H32N4O8S
• Molecular Mass: 548.60858
• Monoisotopic Mass: 548.194085
• SMILES: c1(n(c(nn1)c1ccccc1)C(C)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(C)C)c2ccccc2)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)NC(=O)C
• InChI: InChI=1S/C25H32N4O8S/c1-13(2)29-23(18-10-8-7-9-11-18)27-28-25(29)38-24-20(26-14(3)30)22(36-17(6)33)21(35-16(5)32)19(37-24)12-34-15(4)31/h7-11,13,19-22,24H,12H2,1-6H3,(H,26,30)/t19-,20-,21-,22-,24+/m1/s1
• InChIKey: CFCDMXJJJIXQRY-MOGNJTFLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275592
• PubChem CID: 16409573

CALCULATED PROPERTIES

• Acid pKa: 12.659883
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.4619237
• LogD (pH = 7.4): 1.461958
• Log P: 1.4619606
• Molar Refractivity: 147.0858 cm^3
• Polarizability: 54.43373 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