N-[(3S,4S,5R,6R)-2,4-dihydroxy-6-(hydroxymethyl)-5-{[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]acetamide

• ChemBase ID: 91966
• Molecular Formular: C14H25NO11
• Molecular Mass: 383.3484
• Monoisotopic Mass: 383.14276063
• SMILES: O1[C@@H]([C@@H]([C@H]([C@@H](C1O)NC(=O)C)O)O[C@H]1O[C@H]([C@@H](O)[C@H]([C@@H]1O)O)CO)CO
• Canonical SMILES: OC[C@H]1OC(O)[C@H]([C@@H]([C@H]1O[C@H]1O[C@@H](CO)[C@H]([C@H]([C@@H]1O)O)O)O)NC(=O)C
• InChI: InChI=1S/C14H25NO11/c1-4(18)15-7-9(20)12(6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6+,7-,8+,9-,10+,11-,12-,13?,14+/m0/s1
• InChIKey: KFEUJDWYNGMDBV-CKTWSTEBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4S,5R,6R)-2,4-dihydroxy-6-(hydroxymethyl)-5-{[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4S,5R,6R)-2,4-dihydroxy-6-(hydroxymethyl)-5-{[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]acetamide
• Synonyms: 2-Acetamido-2-deoxy-4-O-?-D-galactopyranosyl-D-glucopyranose; N-Acetyl-4-O-(?-D-galactopyranosyl)-D-glucosamine; N-Acetyllactosamine 98%

Database IDs

• CAS Number: 32181-59-2
• MDL Number: MFCD00063785
• PubChem SID: 162078664
• PubChem CID: 71299578

CALCULATED PROPERTIES

• Acid pKa: 11.501288
• H Acceptors: 11
• H Donor: 8
• LogD (pH = 5.5): -4.9914103
• LogD (pH = 7.4): -4.9914436
• Log P: -4.9914103
• Molar Refractivity: 79.438 cm^3
• Polarizability: 33.212086 Å^3
• Polar Surface Area: 198.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant/Store at -20°C