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

• ChemBase ID: 155787
• Molecular Formular: C26H45NO21
• Molecular Mass: 707.6296
• Monoisotopic Mass: 707.24840747
• SMILES: CC(=O)NC1C(C(C(OC1OC1C(C(OC(C1O)OC(C(CO)O)C(C(C=O)O)O)CO)O)CO)OC1C(C(C(C(O1)CO)O)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)O)OC1OC(CO)C(C(C1O)O)O)O)O
• InChI: InChI=1S/C26H45NO21/c1-7(33)27-13-17(39)22(47-25-19(41)18(40)15(37)10(4-30)43-25)12(6-32)45-24(13)48-23-16(38)11(5-31)44-26(20(23)42)46-21(9(35)3-29)14(36)8(34)2-28/h2,8-26,29-32,34-42H,3-6H2,1H3,(H,27,33)
• InChIKey: RBMYDHMFFAVMMM-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}-4-hydroxy-6-(hydroxymethyl)-5-{[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-[(1,2,4,5-tetrahydroxy-6-oxohexan-3-yl)oxy]oxan-4-yl]oxy}-4-hydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl)acetamide
• Synonyms: β-D-Gal-(1→4)-β-D-GlcNAc-(1→3)-β-D-Gal-(1→4)-D-Glc; LNnT; Lacto-N-neo-tetraose

Database IDs

• CAS Number: 13007-32-4
• MDL Number: MFCD00467190
• PubChem SID: 24896438; 162249925
• PubChem CID: 5174584

CALCULATED PROPERTIES

• Acid pKa: 11.442626
• H Acceptors: 21
• H Donor: 14
• LogD (pH = 5.5): -9.168903
• LogD (pH = 7.4): -9.168941
• Log P: -9.168902
• Molar Refractivity: 145.6868 cm^3
• Polarizability: 60.936893 Å^3
• Polar Surface Area: 364.54 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Temperature: 2-8°C

Product Information

• Purity: ≥85% (HPLC)
• Biological Source: from synthetic
• Empirical Formula (Hill Notation): C26H45NO21