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

• ChemBase ID: 161370
• Molecular Formular: C46H53NO12
• Molecular Mass: 811.91252
• Monoisotopic Mass: 811.35677614
• SMILES: [C@H]1([C@@H](O[C@H]([C@H]([C@H]1OCc1ccccc1)OCc1ccccc1)OC[C@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OCc1ccccc1)NC(=O)C)OC(=O)C)OC(=O)C)C)OCc1ccccc1
• Canonical SMILES: CC(=O)O[C@@H]1[C@H](CO[C@@H]2O[C@@H](C)[C@H]([C@@H]([C@@H]2OCc2ccccc2)OCc2ccccc2)OCc2ccccc2)O[C@@H]([C@H]([C@H]1OC(=O)C)NC(=O)C)OCc1ccccc1
• InChI: InChI=1S/C46H53NO12/c1-30-40(51-25-34-17-9-5-10-18-34)43(52-26-35-19-11-6-12-20-35)44(53-27-36-21-13-7-14-22-36)46(56-30)55-29-38-41(57-32(3)49)42(58-33(4)50)39(47-31(2)48)45(59-38)54-28-37-23-15-8-16-24-37/h5-24,30,38-46H,25-29H2,1-4H3,(H,47,48)/t30-,38+,39+,40+,41+,42+,43+,44-,45-,46+/m0/s1
• InChIKey: GPPCNMNMVOBEMH-PHJZFHELSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,4R,5R,6S)-3-(acetyloxy)-6-(benzyloxy)-5-acetamido-2-({[(2R,3S,4R,5R,6S)-3,4,5-tris(benzyloxy)-6-methyloxan-2-yl]oxy}methyl)oxan-4-yl acetate
• IUPAC Traditional name: (2R,3S,4R,5R,6S)-3-(acetyloxy)-6-(benzyloxy)-5-acetamido-2-({[(2R,3S,4R,5R,6S)-3,4,5-tris(benzyloxy)-6-methyloxan-2-yl]oxy}methyl)oxan-4-yl acetate
• Synonyms: Benzyl 2-Acetamido-3,4-di-O-acetyl-2-deoxy-6-O-(tri-O-benzyl-L-fucopyranosyl)-α-D-glucopyranoside (4:1 α/β mixture)

Database IDs

• CAS Number: 33639-78-0
• PubChem SID: 162255505
• PubChem CID: 71313753

CALCULATED PROPERTIES

• Acid pKa: 12.159573
• H Acceptors: 10
• H Donor: 1
• LogD (pH = 5.5): 6.408149
• LogD (pH = 7.4): 6.4081426
• Log P: 6.4081492
• Molar Refractivity: 213.6525 cm^3
• Polarizability: 85.77345 Å^3
• Polar Surface Area: 146.31 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Solid