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

• ChemBase ID: 220056
• Molecular Formular: C25H32N4O9S
• Molecular Mass: 564.60798
• Monoisotopic Mass: 564.18899962
• SMILES: c1(n(c(nn1)COc1cc(ccc1)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)COc2cccc(c2)C)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)NC(=O)C
• InChI: InChI=1S/C25H32N4O9S/c1-13-8-7-9-18(10-13)35-12-20-27-28-25(29(20)6)39-24-21(26-14(2)30)23(37-17(5)33)22(36-16(4)32)19(38-24)11-34-15(3)31/h7-10,19,21-24H,11-12H2,1-6H3,(H,26,30)/t19-,21-,22-,23-,24+/m1/s1
• InChIKey: YTBVPOCZQCDXAS-LBRNTXKHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275966
• PubChem CID: 17571912

CALCULATED PROPERTIES

• Acid pKa: 12.275751
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 0.8171846
• LogD (pH = 7.4): 0.8171918
• Log P: 0.8171971
• Molar Refractivity: 138.2608 cm^3
• Polarizability: 54.44555 Å^3
• Polar Surface Area: 157.17 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds