8-{[(2R,3R,4R,5S,6R)-3-acetamido-5-{[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}octyl acetate

• ChemBase ID: 172827
• Molecular Formular: C32H56N2O17
• Molecular Mass: 740.79024
• Monoisotopic Mass: 740.35789834
• SMILES: [C@@H]1([C@@H]([C@@H]([C@@H](O[C@H]1CO)O[C@H]1[C@@H]([C@@H]([C@@H](O[C@H]1CO[C@H]1O[C@H]([C@@H]([C@@H]([C@@H]1O)O)O)C)OCCCCCCCCOC(=O)C)NC(=O)C)O)NC(=O)C)O)O
• Canonical SMILES: OC[C@@H]1O[C@@H](O[C@@H]2[C@H](CO[C@H]3O[C@@H](C)[C@@H]([C@@H]([C@@H]3O)O)O)O[C@H]([C@H]([C@H]2O)NC(=O)C)OCCCCCCCCOC(=O)C)[C@H]([C@H]([C@@H]1O)O)NC(=O)C
• InChI: InChI=1S/C32H56N2O17/c1-15-23(39)27(43)28(44)32(48-15)47-14-20-29(51-31-21(33-16(2)36)25(41)24(40)19(13-35)49-31)26(42)22(34-17(3)37)30(50-20)46-12-10-8-6-5-7-9-11-45-18(4)38/h15,19-32,35,39-44H,5-14H2,1-4H3,(H,33,36)(H,34,37)/t15-,19-,20-,21-,22-,23+,24-,25-,26-,27+,28-,29-,30-,31+,32+/m1/s1
• InChIKey: QPSYDICXZFERQA-TVVXPIPJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{[(2R,3R,4R,5S,6R)-3-acetamido-5-{[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}octyl acetate
• IUPAC Traditional name: 8-{[(2R,3R,4R,5S,6R)-3-acetamido-5-{[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}octyl acetate
• Synonyms: 8-Methoxycarbonyloctyl-6-O-α-L-fucopyranosyl-N,N’-diacetyl-chitobioside; 8-Methoxycarbonyloctyl-4-O-(2'-acetamido-2'-deoxy-β-D-glucopyranosyl)-6-O-α-L-fucopyranosyl-2-deoxy-β-D-glucopyranoside

Database IDs

• PubChem SID: 164228737
• PubChem CID: 71750034

CALCULATED PROPERTIES

• Acid pKa: 11.68951
• H Acceptors: 16
• H Donor: 9
• LogD (pH = 5.5): -3.2536242
• LogD (pH = 7.4): -3.2536447
• Log P: -3.253624
• Molar Refractivity: 169.5179 cm^3
• Polarizability: 69.67397 Å^3
• Polar Surface Area: 281.49 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Sparingly Soluble in Water
• Apperance: White Solid
• Melting Point: 283-286°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - M261540

A synthetic antigen which may be linked to proteins.

REFERENCES

• Lee, H-H, et al.: Can. J. Chem., 64, 1912 (1986)