N-[(2S,3R,4R,5R,6R)-2-(benzyloxy)-6-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-4,5-dihydroxyoxan-3-yl]acetamide

• ChemBase ID: 161352
• Molecular Formular: C36H39NO8
• Molecular Mass: 613.69676
• Monoisotopic Mass: 613.26756721
• SMILES: [C@H]1([C@@H]([C@@H]([C@H](O[C@H]1COC(c1ccc(cc1)OC)(c1ccc(cc1)OC)c1ccccc1)OCc1ccccc1)NC(=O)C)O)O
• Canonical SMILES: COc1ccc(cc1)C(c1ccc(cc1)OC)(c1ccccc1)OC[C@@H]1O[C@H](OCc2ccccc2)[C@H]([C@H]([C@H]1O)O)NC(=O)C
• InChI: InChI=1S/C36H39NO8/c1-24(38)37-32-34(40)33(39)31(45-35(32)43-22-25-10-6-4-7-11-25)23-44-36(26-12-8-5-9-13-26,27-14-18-29(41-2)19-15-27)28-16-20-30(42-3)21-17-28/h4-21,31-35,39-40H,22-23H2,1-3H3,(H,37,38)/t31-,32-,33+,34-,35+/m1/s1
• InChIKey: LWBFTPXXEIAMIE-KJQSSVQNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S,3R,4R,5R,6R)-2-(benzyloxy)-6-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-4,5-dihydroxyoxan-3-yl]acetamide
• IUPAC Traditional name: N-[(2S,3R,4R,5R,6R)-2-(benzyloxy)-6-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-4,5-dihydroxyoxan-3-yl]acetamide
• Synonyms: Benzyl 2-Acetamido-2-deoxy-6-dimethoxytrityl-α-D-galactopyranoside

Database IDs

• PubChem SID: 162255487
• PubChem CID: 71313744

CALCULATED PROPERTIES

• Acid pKa: 12.230812
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 4.631764
• LogD (pH = 7.4): 4.6317587
• Log P: 4.6317644
• Molar Refractivity: 169.1163 cm^3
• Polarizability: 66.33707 Å^3
• Polar Surface Area: 115.71 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Yellow Foamy Solid