[(2R,3S,4R,5R,6S)-3,4-bis(acetyloxy)-6-{[(2R,3S,4R,5R,6S)-4-(acetyloxy)-2-[(acetyloxy)methyl]-5-acetamido-6-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]oxan-3-yl]oxy}-5-acetamidooxan-2-yl]methyl acetate

• ChemBase ID: 174508
• Molecular Formular: C36H44N2O18
• Molecular Mass: 792.73716
• Monoisotopic Mass: 792.25891258
• SMILES: [C@@H]1([C@@H]([C@@H]([C@@H](O[C@H]1COC(=O)C)O[C@H]1[C@@H]([C@@H]([C@@H](O[C@H]1COC(=O)C)Oc1ccc2c(c1)oc(=O)cc2C)NC(=O)C)OC(=O)C)NC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@@H]1O[C@@H](Oc2ccc3c(c2)oc(=O)cc3C)[C@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](COC(=O)C)[C@H]([C@@H]([C@@H]1NC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C
• InChI: InChI=1S/C36H44N2O18/c1-15-11-28(46)53-25-12-23(9-10-24(15)25)52-35-29(37-16(2)39)34(51-22(8)45)32(27(54-35)14-48-19(5)42)56-36-30(38-17(3)40)33(50-21(7)44)31(49-20(6)43)26(55-36)13-47-18(4)41/h9-12,26-27,29-36H,13-14H2,1-8H3,(H,37,39)(H,38,40)/t26-,27-,29-,30-,31-,32-,33-,34-,35-,36+/m1/s1
• InChIKey: OZQAXINUAWYDOY-KFWYJRSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3S,4R,5R,6S)-3,4-bis(acetyloxy)-6-{[(2R,3S,4R,5R,6S)-4-(acetyloxy)-2-[(acetyloxy)methyl]-5-acetamido-6-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]oxan-3-yl]oxy}-5-acetamidooxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3S,4R,5R,6S)-3,4-bis(acetyloxy)-6-{[(2R,3S,4R,5R,6S)-4-(acetyloxy)-2-[(acetyloxy)methyl]-5-acetamido-6-[(4-methyl-2-oxochromen-7-yl)oxy]oxan-3-yl]oxy}-5-acetamidooxan-2-yl]methyl acetate
• Synonyms: 4-Mu-chitobiose Peracetate, [(4-Methylumbelliferyl)-3,6,O,O-diacetyl}-N-acetylglucosamine]-4,1-(3,4,6-O,O,O-triacetyl)-N-acetylglucosamine; 7-(β-Cellobiosyloxy)-4-methyl-coumarin Heptaacetate; 4-Methylumbelliferyl Di-N-Acetyl-β-D-chitobiose Peracetate

Database IDs

• CAS Number: 122147-95-9
• PubChem SID: 164230418
• PubChem CID: 71750688

CALCULATED PROPERTIES

• Acid pKa: 11.709672
• H Acceptors: 12
• H Donor: 2
• LogD (pH = 5.5): -0.63015884
• LogD (pH = 7.4): -0.630177
• Log P: -0.6301582
• Molar Refractivity: 180.3293 cm^3
• Polarizability: 73.479805 Å^3
• Polar Surface Area: 252.92 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; DMSO; Methanol
• Apperance: Pale Brown Foam