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

• ChemBase ID: 2411
• Molecular Formular: C23H44O11
• Molecular Mass: 496.58886
• Monoisotopic Mass: 496.28836223
• SMILES: CCCCCCCCCCCO[C@H]1O[C@@H](CO)[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O
• Canonical SMILES: CCCCCCCCCCCO[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/C23H44O11/c1-2-3-4-5-6-7-8-9-10-11-31-22-20(30)18(28)21(15(13-25)33-22)34-23-19(29)17(27)16(26)14(12-24)32-23/h14-30H,2-13H2,1H3/t14-,15-,16-,17+,18-,19-,20-,21+,22-,23+/m0/s1
• InChIKey: UYEMNFYVTFDKRG-LGCFCJMNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,4R,5R,6S)-2-{[(2S,3S,4S,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(undecyloxy)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC Traditional name: @undecyl-β-D-maltopyranoside
• Synonyms: Undecyl-Beta-D-Maltopyranoside

Database IDs

• PubChem SID: 160965862; 46508014
• PubChem CID: 46936455

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.939976
• H Acceptors: 11
• H Donor: 7
• LogD (pH = 5.5): 0.37563115
• LogD (pH = 7.4): 0.3756188
• Log P: 0.3756313
• Molar Refractivity: 119.1685 cm^3
• Polarizability: 48.96104 Å^3
• Polar Surface Area: 178.53 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 1.02
• LOG S: -2.11
• Solubility (Water): 3.84e+00 g/l

DETAILS

DrugBank - DB02686

Drug information: experimental