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

• ChemBase ID: 131437
• Molecular Formular: C32H55NO25
• Molecular Mass: 853.7708
• Monoisotopic Mass: 853.30631627
• SMILES: CC1C(C(C(C(O1)OC(C(C=O)O)C(C(CO)O)OC1C(C(C(C(O1)CO)O)OC1C(C(C(C(O1)CO)O)OC1C(C(C(C(O1)CO)O)O)O)NC(=O)C)O)O)O)O
• Canonical SMILES: O=CC(C(C(C(CO)O)OC1OC(CO)C(C(C1O)OC1OC(CO)C(C(C1NC(=O)C)OC1OC(CO)C(C(C1O)O)O)O)O)OC1OC(C)C(C(C1O)O)O)O
• InChI: InChI=1S/C32H55NO25/c1-8-16(42)20(46)22(48)30(51-8)55-25(10(40)3-34)26(11(41)4-35)56-32-24(50)28(19(45)14(7-38)54-32)58-29-15(33-9(2)39)27(18(44)13(6-37)52-29)57-31-23(49)21(47)17(43)12(5-36)53-31/h3,8,10-32,35-38,40-50H,4-7H2,1-2H3,(H,33,39)
• InChIKey: TVVLIFCVJJSLBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-({1,2,5-trihydroxy-6-oxo-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]hexan-3-yl}oxy)oxan-4-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl)acetamide
• IUPAC Traditional name: N-(2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-({1,2,5-trihydroxy-6-oxo-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]hexan-3-yl}oxy)oxan-4-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl)acetamide
• Synonyms: β-D-Gal-(1→3)-β-D-GlcNAc-(1→3)-β-D-Gal-(1→4)-[α-L-Fuc-(1→3)]-D-Glc; LNFP V; Lacto-N-fucopentaose V

Database IDs

• CAS Number: 60254-64-0
• MDL Number: MFCD00214317
• PubChem SID: 24896487; 162225715
• PubChem CID: 4096542

CALCULATED PROPERTIES

• Acid pKa: 11.370465
• H Acceptors: 25
• H Donor: 16
• LogD (pH = 5.5): -9.892829
• LogD (pH = 7.4): -9.892874
• 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

• European Hazard Symbols: B
• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95%