N-[(2S,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]-4-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]acetamide

• ChemBase ID: 174473
• Molecular Formular: C24H31NO12
• Molecular Mass: 525.50244
• Monoisotopic Mass: 525.18462544
• SMILES: [C@@H]1([C@H]([C@@H]([C@@H]([C@@H](O1)O[C@H]1[C@@H]([C@@H](O[C@H]([C@H]1NC(=O)C)Oc1ccc2c(c1)oc(=O)cc2C)CO)O)O)O)O)C
• Canonical SMILES: OC[C@@H]1O[C@@H](Oc2ccc3c(c2)oc(=O)cc3C)[C@H]([C@H]([C@@H]1O)O[C@@H]1O[C@@H](C)[C@H]([C@@H]([C@@H]1O)O)O)NC(=O)C
• InChI: InChI=1S/C24H31NO12/c1-9-6-16(28)35-14-7-12(4-5-13(9)14)34-23-17(25-11(3)27)22(19(30)15(8-26)36-23)37-24-21(32)20(31)18(29)10(2)33-24/h4-7,10,15,17-24,26,29-32H,8H2,1-3H3,(H,25,27)/t10-,15+,17+,18+,19+,20+,21-,22+,23+,24-/m0/s1
• InChIKey: IPZNUDCKTVCLPO-GJWSQKBPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]-4-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]acetamide
• IUPAC Traditional name: N-[(2S,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-[(4-methyl-2-oxochromen-7-yl)oxy]-4-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]acetamide
• Synonyms: 7-[[2-(Acetylamino)-2-deoxy-3-O-(6-deoxy-α-L-galactopyranosyl)-β-D-glucopyranosyl]oxy]-4-methyl-2H-1-benzopyran-2-one; Fuc1-α-3GlcNAc1-b-4MU; 4-Methylumbelliferyl 2-Acetamido-2-deoxy-3-O-(α-L-fucopyranosyl)-β-D-glucopyranoside

Database IDs

• CAS Number: 383160-12-1
• PubChem SID: 164230383
• PubChem CID: 71307142

CALCULATED PROPERTIES

• Acid pKa: 11.817326
• H Acceptors: 11
• H Donor: 6
• LogD (pH = 5.5): -1.5008405
• LogD (pH = 7.4): -1.5008557
• Log P: -1.5008401
• Molar Refractivity: 121.9268 cm^3
• Polarizability: 49.23738 Å^3
• Polar Surface Area: 193.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Warm Methanol; Water
• Apperance: White Crystalline Solid
• Melting Point: 235-236°C