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

• ChemBase ID: 2972
• Molecular Formular: C24H46O11
• Molecular Mass: 510.61544
• Monoisotopic Mass: 510.30401229
• SMILES: CCCCCCCCCCCCO[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: CCCCCCCCCCCCO[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/C24H46O11/c1-2-3-4-5-6-7-8-9-10-11-12-32-23-21(31)19(29)22(16(14-26)34-23)35-24-20(30)18(28)17(27)15(13-25)33-24/h15-31H,2-14H2,1H3/t15-,16+,17-,18+,19+,20-,21+,22+,23+,24+/m0/s1
• InChIKey: NLEBIOOXCVAHBD-DAMKUWBJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,4R,5R,6S)-2-{[(2R,3S,4R,5R,6R)-6-(dodecyloxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC Traditional name: @dodecyl-α-D-maltoside
• Synonyms: Dodecyl-Alpha-D-Maltoside

Database IDs

• PubChem SID: 46504707; 160966419
• PubChem CID: 46936627

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.939976
• H Acceptors: 11
• H Donor: 7
• LogD (pH = 5.5): 0.8201998
• LogD (pH = 7.4): 0.82018745
• Log P: 0.82019997
• Molar Refractivity: 123.7695 cm^3
• Polarizability: 50.784866 Å^3
• Polar Surface Area: 178.53 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 1.43
• LOG S: -2.35
• Solubility (Water): 2.28e+00 g/l

DETAILS

DrugBank - DB03279

Drug information: experimental