[(2R,3S,4S,5R,6R)-3,4,6-tris(acetyloxy)-5-[4-(benzyloxy)benzamido]oxan-2-yl]methyl acetate

• ChemBase ID: 188904
• Molecular Formular: C28H31NO11
• Molecular Mass: 557.54584
• Monoisotopic Mass: 557.18971082
• SMILES: [C@H]1([C@@H]([C@@H]([C@H](O[C@@H]1OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)c1ccc(OCc2ccccc2)cc1
• Canonical SMILES: CC(=O)OC[C@H]1O[C@H](OC(=O)C)[C@@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)NC(=O)c1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C28H31NO11/c1-16(30)35-15-23-25(37-17(2)31)26(38-18(3)32)24(28(40-23)39-19(4)33)29-27(34)21-10-12-22(13-11-21)36-14-20-8-6-5-7-9-20/h5-13,23-26,28H,14-15H2,1-4H3,(H,29,34)/t23-,24-,25-,26+,28+/m1/s1
• InChIKey: ZFKVWNUPWMEURA-KCYOCBRTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3S,4S,5R,6R)-3,4,6-tris(acetyloxy)-5-[4-(benzyloxy)benzamido]oxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3S,4S,5R,6R)-3,4,6-tris(acetyloxy)-5-[4-(benzyloxy)benzamido]oxan-2-yl]methyl acetate

Database IDs

• PubChem SID: 164244814
• PubChem CID: 16397207

CALCULATED PROPERTIES

• Acid pKa: 15.045296
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.9649031
• LogD (pH = 7.4): 1.9649035
• Log P: 1.9649035
• Molar Refractivity: 135.377 cm^3
• Polarizability: 54.256203 Å^3
• Polar Surface Area: 152.76 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds