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

• ChemBase ID: 161377
• Molecular Formular: C36H39NO6
• Molecular Mass: 581.69796
• Monoisotopic Mass: 581.27773797
• SMILES: [C@@H]1([C@@H]([C@@H]([C@H](O[C@H]1COCc1ccccc1)OCc1ccccc1)NC(=O)C)OCc1ccccc1)OCc1ccccc1
• Canonical SMILES: CC(=O)N[C@@H]1[C@@H](OCc2ccccc2)O[C@H]([C@H]([C@@H]1OCc1ccccc1)OCc1ccccc1)COCc1ccccc1
• InChI: InChI=1S/C36H39NO6/c1-27(38)37-33-35(41-24-30-18-10-4-11-19-30)34(40-23-29-16-8-3-9-17-29)32(26-39-22-28-14-6-2-7-15-28)43-36(33)42-25-31-20-12-5-13-21-31/h2-21,32-36H,22-26H2,1H3,(H,37,38)/t32-,33-,34-,35-,36+/m1/s1
• InChIKey: XYWAVJMRMSMGKO-HFDGEQGOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 38416-56-7
• PubChem SID: 162255512
• PubChem CID: 12903323

CALCULATED PROPERTIES

• Acid pKa: 12.669884
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 6.249824
• LogD (pH = 7.4): 6.249822
• Log P: 6.249824
• Molar Refractivity: 164.4799 cm^3
• Polarizability: 65.1391 Å^3
• Polar Surface Area: 75.25 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: White to Off-White Powder
• Melting Point: 167-168°C

Safety Information

• Storage Condition: -20°C Freezer