[(2R,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(2R,3R,4S,5R,6R)-4,5-bis(acetyloxy)-2-[(acetyloxy)methyl]-6-(benzyloxy)oxan-3-yl]oxy}oxan-2-yl]methyl acetate

• ChemBase ID: 161954
• Molecular Formular: C33H42O18
• Molecular Mass: 726.67578
• Monoisotopic Mass: 726.2371145
• SMILES: [C@H]1([C@@H]([C@@H]([C@@H](O[C@H]1COC(=O)C)O[C@H]1[C@@H]([C@@H]([C@@H](O[C@H]1COC(=O)C)OCc1ccccc1)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@@H]1O[C@@H](OCc2ccccc2)[C@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](COC(=O)C)[C@@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C33H42O18/c1-16(34)41-14-24-26(44-18(3)36)28(45-19(4)37)31(48-22(7)40)33(50-24)51-27-25(15-42-17(2)35)49-32(43-13-23-11-9-8-10-12-23)30(47-21(6)39)29(27)46-20(5)38/h8-12,24-33H,13-15H2,1-7H3/t24-,25-,26+,27-,28+,29+,30-,31-,32-,33+/m1/s1
• InChIKey: BDMTWMBGISDBOQ-LZWHNZSHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(2R,3R,4S,5R,6R)-4,5-bis(acetyloxy)-2-[(acetyloxy)methyl]-6-(benzyloxy)oxan-3-yl]oxy}oxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(2R,3R,4S,5R,6R)-4,5-bis(acetyloxy)-2-[(acetyloxy)methyl]-6-(benzyloxy)oxan-3-yl]oxy}oxan-2-yl]methyl acetate
• Synonyms: Phenylmethyl 4-O-(2,3,4,6-Tetra-O-acetyl-β-D-galactopyranosyl)-β-D-glucopyranoside Triacetate; Benzyl β-Lactoside Heptaacetate; Benzyl 4-O-(2,3,4,6-tetra-O-acetyl-β-O-galactopyranosyl)- 2,3,6-tri-O-acetyl-β-D-glucopyranoside

Database IDs

• CAS Number: 67310-53-6
• PubChem SID: 162256089
• PubChem CID: 2817552

CALCULATED PROPERTIES

• H Acceptors: 11
• H Donor: 0
• LogD (pH = 5.5): 0.7521026
• LogD (pH = 7.4): 0.7521026
• Log P: 0.7521026
• Molar Refractivity: 161.761 cm^3
• Polarizability: 67.218315 Å^3
• Polar Surface Area: 221.02 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: White Solid
• Melting Point: 141-143°C

Safety Information

• Storage Condition: -20°C Freezer

REFERENCES

• Ly, H., et al.: Biochem., 41, 5075 (2002)
• Xia, C., et al.: Bioorg. Med. Chem. Lett., 16, 2195 (2002)
• Liu, Y., et al.: Chem. Biol., 14, 847 (2002)