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

• ChemBase ID: 219114
• Molecular Formular: C29H31ClN4O9S
• Molecular Mass: 647.09584
• Monoisotopic Mass: 646.15002727
• SMILES: c1(n(c(nn1)COc1c(Cl)cccc1)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)COc2ccccc2Cl)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)NC(=O)C
• InChI: InChI=1S/C29H31ClN4O9S/c1-16(35)31-25-27(42-19(4)38)26(41-18(3)37)23(14-39-17(2)36)43-28(25)44-29-33-32-24(34(29)20-10-6-5-7-11-20)15-40-22-13-9-8-12-21(22)30/h5-13,23,25-28H,14-15H2,1-4H3,(H,31,35)/t23-,25-,26-,27-,28+/m1/s1
• InChIKey: FSUAATKDFLAORU-LZEBPPIWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275024
• PubChem CID: 16409031

CALCULATED PROPERTIES

• Acid pKa: 12.361156
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 1.8776939
• LogD (pH = 7.4): 1.8776956
• Log P: 1.8777
• Molar Refractivity: 168.1213 cm^3
• Polarizability: 63.028393 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