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

• ChemBase ID: 174482
• Molecular Formular: C36H43NO19
• Molecular Mass: 793.72192
• Monoisotopic Mass: 793.24292816
• SMILES: [C@H]1([C@@H]([C@@H]([C@@H](O[C@H]1COC(=O)C)O[C@H]1[C@H]([C@@H](O[C@@H]([C@H]1NC(=O)C)Oc1ccc2c(c1)oc(=O)cc2C)COC(=O)C)OC(=O)C)OC(=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]1OC(=O)C)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/C36H43NO19/c1-15-11-28(45)53-25-12-23(9-10-24(15)25)52-35-29(37-16(2)38)32(30(48-19(5)41)26(54-35)13-46-17(3)39)56-36-34(51-22(8)44)33(50-21(7)43)31(49-20(6)42)27(55-36)14-47-18(4)40/h9-12,26-27,29-36H,13-14H2,1-8H3,(H,37,38)/t26-,27-,29-,30+,31+,32-,33+,34-,35+,36+/m1/s1
• InChIKey: FGXPTUHJUUNJQJ-BAKCSKPESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3S,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-{[(2R,3R,4R,5R,6R)-3-(acetyloxy)-2-[(acetyloxy)methyl]-5-acetamido-6-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]oxan-4-yl]oxy}oxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3S,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-{[(2R,3R,4R,5R,6R)-3-(acetyloxy)-2-[(acetyloxy)methyl]-5-acetamido-6-[(4-methyl-2-oxochromen-7-yl)oxy]oxan-4-yl]oxy}oxan-2-yl]methyl acetate
• Synonyms: 7-[[4,6-Di-O-acetyl-2-(acetylamino)-2-deoxy-3-O-(2,3,4,6-tetra-O-acetyl-β-D-galactopyranosyl)-α-D-galactopyranosyl]oxy]-4-methyl-2H-1-benzopyran-2-one; 4-Methylumbelliferyl 2-Acetamido-2-deoxy-3-O-(β-D-galactopyranosyl)-α-D-galactopyranoside Hexaacetate

Database IDs

• CAS Number: 868231-09-8
• PubChem SID: 164230392
• PubChem CID: 11564057

CALCULATED PROPERTIES

• Acid pKa: 11.913755
• H Acceptors: 12
• H Donor: 1
• LogD (pH = 5.5): 0.099002056
• LogD (pH = 7.4): 0.098990634
• Log P: 0.09900243
• Molar Refractivity: 178.3795 cm^3
• Polarizability: 73.07117 Å^3
• Polar Surface Area: 250.12 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: White Powder