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

• ChemBase ID: 91967
• Molecular Formular: C28H39NO18
• Molecular Mass: 677.60516
• Monoisotopic Mass: 677.21671341
• SMILES: CC(=O)N[C@H]1[C@H](OC(=O)C)O[C@H](COC(=O)C)[C@@H](O[C@@H]2O[C@H](COC(=O)C)[C@H](OC(=O)C)[C@H](OC(=O)C)[C@H]2OC(=O)C)[C@@H]1OC(=O)C
• Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](OC(=O)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](COC(=O)C)[C@@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C
• InChI: InChI=1S/C28H39NO18/c1-11(30)29-21-24(41-15(5)34)22(19(9-38-12(2)31)45-27(21)44-18(8)37)47-28-26(43-17(7)36)25(42-16(6)35)23(40-14(4)33)20(46-28)10-39-13(3)32/h19-28H,9-10H2,1-8H3,(H,29,30)/t19-,20-,21-,22-,23+,24-,25+,26-,27-,28+/m1/s1
• InChIKey: XKTWMUHXXMTTHP-JLZLBSMASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3S,4R,5R,6S)-4,6-bis(acetyloxy)-5-acetamido-3-{[(2S,3R,4S,5S,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3S,4R,5R,6S)-4,6-bis(acetyloxy)-5-acetamido-3-{[(2S,3R,4S,5S,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl]methyl acetate
• Synonyms: N-Acetyllactosamine heptaacetate 98%; N-Acetyllactosamine heptaacetate

Database IDs

• CAS Number: 36954-63-9
• MDL Number: MFCD00151198
• PubChem SID: 162078665
• PubChem CID: 12900928

CALCULATED PROPERTIES

• Acid pKa: 11.9854965
• H Acceptors: 11
• H Donor: 1
• LogD (pH = 5.5): -1.9035325
• LogD (pH = 7.4): -1.9035422
• Log P: -1.9035321
• Molar Refractivity: 143.4985 cm^3
• Polarizability: 60.19292 Å^3
• Polar Surface Area: 240.89 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• Storage Temperature: -20°C