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

• ChemBase ID: 174481
• Molecular Formular: C24H31NO13
• Molecular Mass: 541.50184
• Monoisotopic Mass: 541.17954006
• SMILES: [C@H]1([C@@H]([C@@H]([C@@H](O[C@H]1CO)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
• 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](CO)[C@@H]([C@@H]([C@@H]1O)O)O)NC(=O)C
• InChI: InChI=1S/C24H31NO13/c1-9-5-16(29)35-13-6-11(3-4-12(9)13)34-23-17(25-10(2)28)22(19(31)15(8-27)36-23)38-24-21(33)20(32)18(30)14(7-26)37-24/h3-6,14-15,17-24,26-27,30-33H,7-8H2,1-2H3,(H,25,28)/t14-,15-,17-,18+,19+,20+,21-,22-,23+,24+/m1/s1
• InChIKey: VSWQTQWBDDXHMJ-IJHJDGDSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]acetamide
• IUPAC Traditional name: N-[(2R,3R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-[(4-methyl-2-oxochromen-7-yl)oxy]-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]acetamide
• Synonyms: Gal1-b-3GalNAc1-α-4MU; 4-Methylumbelliferyl α-T-Antigen; 7-[[2-(Acetylamino)-2-deoxy-3-O-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

Database IDs

• CAS Number: 210357-36-1
• PubChem SID: 164230391
• PubChem CID: 11512216

CALCULATED PROPERTIES

• Acid pKa: 11.788324
• H Acceptors: 12
• H Donor: 7
• LogD (pH = 5.5): -2.5477505
• LogD (pH = 7.4): -2.5477667
• Log P: -2.54775
• Molar Refractivity: 123.4705 cm^3
• Polarizability: 49.927345 Å^3
• Polar Surface Area: 213.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO; Water
• Apperance: White to Off-White Solid
• Melting Point: 267-270°C dec.

Safety Information

• Storage Condition: -20°C Freezer