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

• ChemBase ID: 3148
• Molecular Formular: C24H44O11
• Molecular Mass: 508.59956
• Monoisotopic Mass: 508.28836223
• SMILES: OC[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OCCCCCCC3CCCCC3)O[C@H]2CO)[C@@H](O)[C@H](O)[C@H]1O
• Canonical SMILES: OC[C@@H]1O[C@@H](OCCCCCCC2CCCCC2)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O)O)O
• InChI: InChI=1S/C24H44O11/c25-12-15-17(27)18(28)20(30)24(33-15)35-22-16(13-26)34-23(21(31)19(22)29)32-11-7-2-1-4-8-14-9-5-3-6-10-14/h14-31H,1-13H2/t15-,16-,17-,18+,19+,20-,21+,22+,23+,24-/m0/s1
• InChIKey: WUCWJXGMSXTDAV-CLCPMULISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S,4R,5R,6S)-2-{[(2S,3S,4R,5R,6R)-6-[(6-cyclohexylhexyl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC Traditional name: @cyclohexyl-hexyl-β-D-maltoside
• Synonyms: Cyclohexyl-Hexyl-Beta-D-Maltoside

Database IDs

• PubChem SID: 160966592; 46508211
• PubChem CID: 46936691

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.939976
• H Acceptors: 11
• H Donor: 7
• LogD (pH = 5.5): 0.19892435
• LogD (pH = 7.4): 0.198912
• Log P: 0.1989245
• Molar Refractivity: 121.9149 cm^3
• Polarizability: 50.077152 Å^3
• Polar Surface Area: 178.53 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 0.66
• LOG S: -2.25
• Solubility (Water): 2.89e+00 g/l

DETAILS

DrugBank - DB03472

Drug information: experimental