[(2S,4S,5R,6S)-4-(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: 174464
• Molecular Formular: C34H42N2O16
• Molecular Mass: 734.70108
• Monoisotopic Mass: 734.25343327
• SMILES: C1[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)Oc1cc2c(cc1)c(cc(=O)o2)C)NC(=O)C)OC(=O)C)NC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)O[C@H]1[C@H](O[C@@H]2O[C@@H](COC(=O)C)C[C@@H]([C@@H]2NC(=O)C)OC(=O)C)[C@H](COC(=O)C)O[C@H]([C@H]1NC(=O)C)Oc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C34H42N2O16/c1-15-10-28(43)50-25-11-22(8-9-24(15)25)48-34-30(36-17(3)38)32(47-21(7)42)31(27(51-34)14-45-19(5)40)52-33-29(35-16(2)37)26(46-20(6)41)12-23(49-33)13-44-18(4)39/h8-11,23,26-27,29-34H,12-14H2,1-7H3,(H,35,37)(H,36,38)/t23-,26-,27+,29+,30+,31+,32+,33-,34+/m0/s1
• InChIKey: GJGDIRLUTJXWBX-BWJCCMTOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S,4S,5R,6S)-4-(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: [(2S,4S,5R,6S)-4-(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: 7-[[3,6-Di-O-acetyl-2-(acetylamino)-2-deoxy-4-O-[3,6-di-O-acetyl-2-(acetylamino)-2,4-dideoxy-β-D-xylo-hexopyranosyl]-β-D-glucopyranosyl]oxy]-4-methyl-2H-1-benzopyran-2-one; 4-Methylumbelliferyl 4-Deoxy-β-D-chitobiose Peracetate

Database IDs

• CAS Number: 1228931-52-9
• PubChem SID: 164230374
• PubChem CID: 46243679

CALCULATED PROPERTIES

• Acid pKa: 11.775364
• H Acceptors: 11
• H Donor: 2
• LogD (pH = 5.5): -0.38098955
• LogD (pH = 7.4): -0.3810051
• Log P: -0.3809889
• Molar Refractivity: 170.0807 cm^3
• Polarizability: 68.93438 Å^3
• Polar Surface Area: 226.62 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane/Water (1:1); DMSO
• Apperance: White Solid