N-[(2S,3R,4R,5S,6R)-2,4-bis(benzyloxy)-6-[(benzyloxy)methyl]-5-hydroxyoxan-3-yl]acetamide

• ChemBase ID: 78803
• Molecular Formular: C29H33NO6
• Molecular Mass: 491.57542
• Monoisotopic Mass: 491.23078778
• SMILES: CC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@H](COCc2ccccc2)[C@@H](O)[C@@H]1OCc1ccccc1
• Canonical SMILES: CC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@@H]([C@H]([C@@H]1OCc1ccccc1)O)COCc1ccccc1
• InChI: InChI=1S/C29H33NO6/c1-21(31)30-26-28(34-18-23-13-7-3-8-14-23)27(32)25(20-33-17-22-11-5-2-6-12-22)36-29(26)35-19-24-15-9-4-10-16-24/h2-16,25-29,32H,17-20H2,1H3,(H,30,31)/t25-,26-,27-,28-,29+/m1/s1
• InChIKey: JUMIDJUZUBPQHV-JPHCZMGXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S,3R,4R,5S,6R)-2,4-bis(benzyloxy)-6-[(benzyloxy)methyl]-5-hydroxyoxan-3-yl]acetamide
• IUPAC Traditional name: N-[(2S,3R,4R,5S,6R)-2,4-bis(benzyloxy)-6-[(benzyloxy)methyl]-5-hydroxyoxan-3-yl]acetamide
• Synonyms: Benzyl-2-acetamido-2-deoxy-3,6-di-O-benzyl-alpha-D-glucopyranoside; Phenylmethyl 2-(Acetylamino)-2-deoxy-3,6-bis-O-(phenylmethyl)-α-D-glucopyranoside; Benzyl 2-Acetamido-2-deoxy-3,6-di-O-benzyl-α-D-glucopyranoside

Database IDs

• CAS Number: 55287-49-5
• MDL Number: MFCD00210785
• PubChem SID: 162043566
• PubChem CID: 11827086

CALCULATED PROPERTIES

• Acid pKa: 12.47932
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.882224
• LogD (pH = 7.4): 3.8822212
• Log P: 3.8822246
• Molar Refractivity: 135.1161 cm^3
• Polarizability: 53.63064 Å^3
• Polar Surface Area: 86.25 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Off-WHite Solid
• Melting Point: 140-141°C

Safety Information

• Storage Condition: -20°C Freezer