[(2R,3S,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-{[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}oxan-2-yl]methyl acetate

• ChemBase ID: 810522
• Molecular Formular: C22H33NO15
• Molecular Mass: 551.49512
• Monoisotopic Mass: 551.18501936
• SMILES: OC[C@H]1OC(O)[C@@H]([C@@H](O[C@@H]2O[C@H](COC(=O)C)[C@@H]([C@@H]([C@H]2OC(=O)C)OC(=O)C)OC(=O)C)[C@@H]1O)NC(=O)C
• Canonical SMILES: OC[C@H]1OC(O)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](COC(=O)C)[C@@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C
• InChI: InChI=1S/C22H33NO15/c1-8(25)23-15-18(16(30)13(6-24)36-21(15)31)38-22-20(35-12(5)29)19(34-11(4)28)17(33-10(3)27)14(37-22)7-32-9(2)26/h13-22,24,30-31H,6-7H2,1-5H3,(H,23,25)/t13-,14-,15-,16-,17+,18-,19+,20-,21?,22+/m1/s1
• InChIKey: BDTCKZAWGSBKOX-KENYLOGBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3S,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-{[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}oxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3S,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-{[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}oxan-2-yl]methyl acetate
• Synonyms: 2-ACETAMIDO-3-O-(2,3,4,6-TETRA-O-ACETYL-BETA-D-GALACTOPYRANOSYL)-2-DEOXY-D-GLUCOPYRANOSE

Database IDs

• CAS Number: 191532-23-7

CALCULATED PROPERTIES

• Acid pKa: 11.5199175
• H Acceptors: 11
• H Donor: 4
• LogD (pH = 5.5): -3.226909
• LogD (pH = 7.4): -3.22694
• Log P: -3.2269084
• Molar Refractivity: 116.044 cm^3
• Polarizability: 48.627075 Å^3
• Polar Surface Area: 222.68 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%