N-{2-[(4-{[3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-[(1,2,4,5-tetrahydroxy-6-oxohexan-3-yl)oxy]oxan-2-yl)methoxy]-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: 153437
• Molecular Formular: C46H78N2O35
• Molecular Mass: 1219.10392
• Monoisotopic Mass: 1218.43851221
• SMILES: CC1C(C(C(C(O1)OC1C(C(OC(C1OC1C(C(C(C(O1)CO)O)O)O)CO)OCC1C(C(C(C(O1)OC(C(CO)O)C(C(C=O)O)O)O)OC1C(C(C(C(O1)CO)O)OC1C(C(C(C(O1)CO)O)O)O)NC(=O)C)O)NC(=O)C)O)O)O
• Canonical SMILES: OCC(C(C(C(C=O)O)O)OC1OC(COC2OC(CO)C(C(C2NC(=O)C)OC2OC(C)C(C(C2O)O)O)OC2OC(CO)C(C(C2O)O)O)C(C(C1O)OC1OC(CO)C(C(C1NC(=O)C)OC1OC(CO)C(C(C1O)O)O)O)O)O
• InChI: InChI=1S/C46H78N2O35/c1-11-23(59)29(65)32(68)43(73-11)82-39-22(48-13(3)56)41(77-19(9-54)37(39)80-44-33(69)30(66)25(61)16(6-51)75-44)72-10-20-28(64)40(35(71)46(78-20)79-36(15(58)5-50)24(60)14(57)4-49)83-42-21(47-12(2)55)38(27(63)18(8-53)74-42)81-45-34(70)31(67)26(62)17(7-52)76-45/h4,11,14-46,50-54,57-71H,5-10H2,1-3H3,(H,47,55)(H,48,56)
• InChIKey: FTLGNHHXLNTXFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(4-{[3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-[(1,2,4,5-tetrahydroxy-6-oxohexan-3-yl)oxy]oxan-2-yl)methoxy]-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-[(4-{[3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-[(1,2,4,5-tetrahydroxy-6-oxohexan-3-yl)oxy]oxan-2-yl)methoxy]-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: FLNH III; Fucosyllacto-N-hexaose III

Database IDs

• CAS Number: 96656-34-7
• MDL Number: MFCD00467027
• PubChem SID: 162247576
• PubChem CID: 4357888

CALCULATED PROPERTIES

• Acid pKa: 11.289839
• H Acceptors: 35
• H Donor: 22
• LogD (pH = 5.5): -13.722535
• LogD (pH = 7.4): -13.722589
• Log P: -13.722535
• Molar Refractivity: 252.4843 cm^3
• Polarizability: 105.909454 Å^3
• Polar Surface Area: 590.63 Å^2
• Rotatable Bonds: 24
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Purity: ≥90% (HPLC)
• Biological Source: from human milk
• Empirical Formula (Hill Notation): C46H78N2O35

DETAILS

Sigma Aldrich - F1153

Other Notes
Heptasaccharide containing the Lewis-X substructure