{[(2R,3R,4R,5R,6S)-3,4-bis(benzoyloxy)-5-acetamido-6-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]oxan-2-yl]methoxy}sulfonic acid

• ChemBase ID: 174489
• Molecular Formular: C32H29NO13S
• Molecular Mass: 667.63656
• Monoisotopic Mass: 667.13596099
• SMILES: [C@H]1([C@@H]([C@@H]([C@@H](O[C@H]1COS(=O)(=O)O)Oc1cc2c(cc1)c(cc(=O)o2)C)NC(=O)C)OC(=O)c1ccccc1)OC(=O)c1ccccc1
• Canonical SMILES: CC(=O)N[C@@H]1[C@@H](O[C@H]([C@@H]([C@@H]1OC(=O)c1ccccc1)OC(=O)c1ccccc1)COS(=O)(=O)O)Oc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C32H29NO13S/c1-18-15-26(35)43-24-16-22(13-14-23(18)24)42-32-27(33-19(2)34)29(46-31(37)21-11-7-4-8-12-21)28(25(44-32)17-41-47(38,39)40)45-30(36)20-9-5-3-6-10-20/h3-16,25,27-29,32H,17H2,1-2H3,(H,33,34)(H,38,39,40)/t25-,27-,28+,29-,32-/m1/s1
• InChIKey: GYMIQOVTTZAFRD-ZDPOQHKJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(2R,3R,4R,5R,6S)-3,4-bis(benzoyloxy)-5-acetamido-6-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]oxan-2-yl]methoxy}sulfonic acid
• IUPAC Traditional name: [(2R,3R,4R,5R,6S)-3,4-bis(benzoyloxy)-5-acetamido-6-[(4-methyl-2-oxochromen-7-yl)oxy]oxan-2-yl]methoxysulfonic acid
• Synonyms: 7-[[2-(Acetylamino)-3,4-di-O-benzoyl-2-deoxy-6-O-sulfo-α-D-glucopyranosyl]oxy]-4-methyl-2H-1-benzopyran-2-one; 4-Methylumbelliferyl 2-Acetamido-2-deoxy-3,4-di-O-benzoyl-β-D-Galactopyranoside 6-Sulfate

Database IDs

• CAS Number: 154639-33-5
• PubChem SID: 164230399
• PubChem CID: 71750674

CALCULATED PROPERTIES

• Acid pKa: -2.1827452
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): 1.892274
• LogD (pH = 7.4): 1.8922565
• Log P: 2.2412996
• Molar Refractivity: 160.693 cm^3
• Polarizability: 63.998196 Å^3
• Polar Surface Area: 190.06 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: White Powder