N-(2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-[(1,2,4,5-tetrahydroxy-6-oxohexan-3-yl)oxy]oxan-4-yl]oxy}-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl)acetamide

• ChemBase ID: 133505
• Molecular Formular: C32H55NO25
• Molecular Mass: 853.7708
• Monoisotopic Mass: 853.30631627
• SMILES: CC1C(C(C(C(O1)OC1C(C(OC(C1OC1C(C(C(C(O1)CO)O)O)O)CO)OC1C(C(OC(C1O)OC(C(CO)O)C(C(C=O)O)O)CO)O)NC(=O)C)O)O)O
• Canonical SMILES: OCC(C(C(C(C=O)O)O)OC1OC(CO)C(C(C1O)OC1OC(CO)C(C(C1NC(=O)C)OC1OC(C)C(C(C1O)O)O)OC1OC(CO)C(C(C1O)O)O)O)O
• InChI: InChI=1S/C32H55NO25/c1-8-16(42)20(46)22(48)30(51-8)57-27-15(33-9(2)39)29(54-14(7-38)26(27)56-31-23(49)21(47)18(44)12(5-36)52-31)58-28-19(45)13(6-37)53-32(24(28)50)55-25(11(41)4-35)17(43)10(40)3-34/h3,8,10-32,35-38,40-50H,4-7H2,1-2H3,(H,33,39)
• InChIKey: WMYQZGAEYLPOSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-[(1,2,4,5-tetrahydroxy-6-oxohexan-3-yl)oxy]oxan-4-yl]oxy}-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl)acetamide
• IUPAC Traditional name: N-(2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-[(1,2,4,5-tetrahydroxy-6-oxohexan-3-yl)oxy]oxan-4-yl]oxy}-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl)acetamide
• Synonyms: β-D-Gal-(1→4)-[α-L-Fuc-(1→3)]-β-D-GlcNAc-(1→3)-β-D-Gal-(1→4)-D-Glc; LNFP III; Lex-lactose; Lewis-X pentasaccharide; Lacto-N-fucopentaose III

Database IDs

• CAS Number: 25541-09-7
• MDL Number: MFCD00214316
• PubChem SID: 162227782; 24896483
• PubChem CID: 3586141

CALCULATED PROPERTIES

• Acid pKa: 11.409251
• H Acceptors: 25
• H Donor: 16
• LogD (pH = 5.5): -9.892829
• LogD (pH = 7.4): -9.89287
• Log P: -9.892828
• Molar Refractivity: 176.5564 cm^3
• Polarizability: 74.03544 Å^3
• Polar Surface Area: 423.46 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95% (HPAE)
• Biological Source: from human milk