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

• ChemBase ID: 175634
• Molecular Formular: C22H41NO11
• Molecular Mass: 495.56104
• Monoisotopic Mass: 495.26796114
• SMILES: [C@H]1([C@@H]([C@@H]([C@@H](O[C@H]1CO)O[C@H]1[C@H]([C@@H](O[C@H]([C@H]1NC(=O)C)OCCCCCCCC)CO)O)O)O)O
• Canonical SMILES: CCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1NC(=O)C)O[C@@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O)O
• InChI: InChI=1S/C22H41NO11/c1-3-4-5-6-7-8-9-31-21-15(23-12(2)26)20(17(28)14(11-25)32-21)34-22-19(30)18(29)16(27)13(10-24)33-22/h13-22,24-25,27-30H,3-11H2,1-2H3,(H,23,26)/t13-,14-,15-,16+,17+,18+,19-,20-,21-,22+/m1/s1
• InChIKey: LAVIBJFXURBICK-SYHNZQHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-(octyloxy)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]acetamide
• IUPAC Traditional name: N-[(2R,3R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-(octyloxy)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]acetamide
• Synonyms: Gal1-β-3GlcNAc-β-Octyl; N-Octyl 2-Acetamido-2-deoxy-3-O-(β-D-galactopyranosyl)-β-D-glucopyranoside

Database IDs

• CAS Number: 197390-85-5
• PubChem SID: 164231544
• PubChem CID: 71751206

CALCULATED PROPERTIES

• Acid pKa: 11.964896
• H Acceptors: 11
• H Donor: 7
• LogD (pH = 5.5): -1.2461102
• LogD (pH = 7.4): -1.2461212
• Log P: -1.2461098
• Molar Refractivity: 116.4668 cm^3
• Polarizability: 47.767033 Å^3
• Polar Surface Area: 187.4 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Methanol; Water