[(2R,3R,4R,5R,6S)-4-[(2,2-dimethylpropanoyl)oxy]-5-acetamido-3-hydroxy-6-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]oxan-2-yl]methyl 2,2-dimethylpropanoate

• ChemBase ID: 174472
• Molecular Formular: C28H37NO10
• Molecular Mass: 547.59408
• Monoisotopic Mass: 547.24174639
• SMILES: [C@H]1([C@@H]([C@@H]([C@@H](O[C@H]1COC(=O)C(C)(C)C)Oc1ccc2c(c1)oc(=O)cc2C)NC(=O)C)OC(=O)C(C)(C)C)O
• Canonical SMILES: CC(=O)N[C@@H]1[C@@H](O[C@H]([C@@H]([C@@H]1OC(=O)C(C)(C)C)O)COC(=O)C(C)(C)C)Oc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C28H37NO10/c1-14-11-20(31)37-18-12-16(9-10-17(14)18)36-24-21(29-15(2)30)23(39-26(34)28(6,7)8)22(32)19(38-24)13-35-25(33)27(3,4)5/h9-12,19,21-24,32H,13H2,1-8H3,(H,29,30)/t19-,21-,22+,23-,24-/m1/s1
• InChIKey: DYXSONYTZFSEJG-PFKOEMKTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3R,4R,5R,6S)-4-[(2,2-dimethylpropanoyl)oxy]-5-acetamido-3-hydroxy-6-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]oxan-2-yl]methyl 2,2-dimethylpropanoate
• IUPAC Traditional name: [(2R,3R,4R,5R,6S)-4-[(2,2-dimethylpropanoyl)oxy]-5-acetamido-3-hydroxy-6-[(4-methyl-2-oxochromen-7-yl)oxy]oxan-2-yl]methyl 2,2-dimethylpropanoate
• Synonyms: 7-[[2-(Acetylamino)-2-deoxy-3,6-bis-O-(2,2-dimethyl-1-oxopropyl)-β-D-galactopyranosyl]oxy]-4-methyl-2H-1-benzopyran-2-one; 4-Methylumbelliferyl 2-Acetamido-2-deoxy-3,6-dipivaloyl-β-D-galactopyranoside

Database IDs

• CAS Number: 849207-59-6
• PubChem SID: 164230382
• PubChem CID: 71307141

CALCULATED PROPERTIES

• Acid pKa: 12.2148075
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 3.704409
• LogD (pH = 7.4): 3.7044034
• Log P: 3.7044094
• Molar Refractivity: 136.765 cm^3
• Polarizability: 54.815826 Å^3
• Polar Surface Area: 146.69 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; DMF; Methanol
• Apperance: White Solid
• Melting Point: 189-191°C