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

• ChemBase ID: 219231
• Molecular Formular: C28H30N4O8S
• Molecular Mass: 582.6248
• Monoisotopic Mass: 582.17843494
• SMILES: c1(n(c(nn1)c1ccccc1)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)c2ccccc2)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)NC(=O)C
• InChI: InChI=1S/C28H30N4O8S/c1-16(33)29-23-25(39-19(4)36)24(38-18(3)35)22(15-37-17(2)34)40-27(23)41-28-31-30-26(20-11-7-5-8-12-20)32(28)21-13-9-6-10-14-21/h5-14,22-25,27H,15H2,1-4H3,(H,29,33)/t22-,23-,24-,25-,27+/m1/s1
• InChIKey: IXWQRHYNPGPQKG-CMSSPHMHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275141
• PubChem CID: 16409145

CALCULATED PROPERTIES

• Acid pKa: 12.691429
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.7689787
• LogD (pH = 7.4): 1.7689977
• Log P: 1.769
• Molar Refractivity: 168.0153 cm^3
• Polarizability: 59.195385 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