(2R,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(tetradecyloxy)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase ID: 154627
• Molecular Formular: C26H50O11
• Molecular Mass: 538.6686
• Monoisotopic Mass: 538.33531242
• SMILES: CCCCCCCCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O
• Canonical SMILES: CCCCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
• InChI: InChI=1S/C26H50O11/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-34-25-23(33)21(31)24(18(16-28)36-25)37-26-22(32)20(30)19(29)17(15-27)35-26/h17-33H,2-16H2,1H3/t17-,18-,19-,20+,21-,22-,23-,24-,25-,26-/m1/s1
• InChIKey: UKPROSIGWJBJGA-IWODYCRQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(tetradecyloxy)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC Traditional name: (2R,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(tetradecyloxy)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• Synonyms: n-Tetradecyl β-D-maltopyranoside; Tetradecyl-β-D-maltoside

Database IDs

• CAS Number: 18449-82-6
• MDL Number: MFCD00171704
• Beilstein Number: 5458950
• PubChem SID: 162248765
• PubChem CID: 9937070

CALCULATED PROPERTIES

• Acid pKa: 11.939976
• H Acceptors: 11
• H Donor: 7
• LogD (pH = 5.5): 1.7093371
• LogD (pH = 7.4): 1.7093248
• Log P: 1.7093374
• Molar Refractivity: 132.9715 cm^3
• Polarizability: 54.436306 Å^3
• Polar Surface Area: 178.53 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: H2O: soluble10 mg/mL, clear, colorless

Safety Information

• German water hazard class: 3

Product Information

• Purity: ≥99.0% (TLC)
• Description: non-ionic
• Empirical Formula (Hill Notation): C26H50O11