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

• ChemBase ID: 174474
• Molecular Formular: C24H31NO12
• Molecular Mass: 525.50244
• Monoisotopic Mass: 525.18462544
• SMILES: [C@@H]1([C@@H]([C@@H]([C@@H](O[C@H]1CO)Oc1ccc2c(c1)oc(=O)cc2C)NC(=O)C)O)O[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)C)O)O)O
• Canonical SMILES: OC[C@@H]1O[C@@H](Oc2ccc3c(c2)oc(=O)cc3C)[C@H]([C@H]([C@@H]1O[C@H]1O[C@@H](C)[C@@H]([C@@H]([C@@H]1O)O)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)19(30)22(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-/m1/s1
• InChIKey: BYBMNJSPCSQJCY-OYEKQDLWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 383160-13-2
• PubChem SID: 164230384
• PubChem CID: 71750663

CALCULATED PROPERTIES

• Acid pKa: 11.832556
• H Acceptors: 11
• H Donor: 6
• LogD (pH = 5.5): -1.5008404
• LogD (pH = 7.4): -1.5008551
• 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: Methanol; Water
• Apperance: White to Off White Solid
• Melting Point: 235-236°C

Safety Information

• Storage Condition: -20°C Freezer