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

• ChemBase ID: 161338
• Molecular Formular: C63H73NO19
• Molecular Mass: 1148.24902
• Monoisotopic Mass: 1147.47767912
• 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]1COCc1ccccc1)OCc1ccccc1)NC(=O)C)OC1[C@H]([C@H]([C@@H]([C@@H](O1)C)OCc1ccccc1)OCc1ccccc1)OCc1ccccc1)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@@H]1O[C@@H](O[C@@H]2[C@H](COCc3ccccc3)O[C@@H]([C@H]([C@H]2OC2O[C@@H](C)[C@H]([C@@H]([C@@H]2OCc2ccccc2)OCc2ccccc2)OCc2ccccc2)NC(=O)C)OCc2ccccc2)[C@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C63H73NO19/c1-39-53(72-33-46-24-14-8-15-25-46)57(73-34-47-26-16-9-17-27-47)59(74-35-48-28-18-10-19-29-48)62(76-39)83-56-52(64-40(2)65)61(75-36-49-30-20-11-21-31-49)80-50(37-70-32-45-22-12-7-13-23-45)54(56)82-63-60(79-44(6)69)58(78-43(5)68)55(77-42(4)67)51(81-63)38-71-41(3)66/h7-31,39,50-63H,32-38H2,1-6H3,(H,64,65)/t39-,50+,51+,52+,53+,54+,55-,56+,57+,58-,59-,60+,61-,62?,63-/m0/s1
• InChIKey: KMXPMOBWUSUYCR-SRDDIWJGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162255473
• PubChem CID: 71313736

CALCULATED PROPERTIES

• Acid pKa: 12.230188
• H Acceptors: 15
• H Donor: 1
• LogD (pH = 5.5): 7.8871636
• LogD (pH = 7.4): 7.8871584
• Log P: 7.887164
• Molar Refractivity: 293.7326 cm^3
• Polarizability: 118.58149 Å^3
• Polar Surface Area: 226.6 Å^2
• Rotatable Bonds: 30
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: White Solid

DETAILS

Toronto Research Chemicals - B211330

Lewis X derivative.