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

• ChemBase ID: 153222
• Molecular Formular: C25H48O11
• Molecular Mass: 524.64202
• Monoisotopic Mass: 524.31966236
• SMILES: CCCCCCCCCCCCCO[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: CCCCCCCCCCCCCO[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/C25H48O11/c1-2-3-4-5-6-7-8-9-10-11-12-13-33-24-22(32)20(30)23(17(15-27)35-24)36-25-21(31)19(29)18(28)16(14-26)34-25/h16-32H,2-15H2,1H3/t16-,17-,18-,19+,20-,21-,22-,23-,24-,25-/m1/s1
• InChIKey: JZPRPDMVGIRGBV-IYBATYGCSA-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-(tridecyloxy)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-(tridecyloxy)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• Synonyms: n-Tridecyl β-D-maltopyranoside; Tridecyl β-D-maltoside

Database IDs

• CAS Number: 93911-12-7
• MDL Number: MFCD08062386
• PubChem SID: 162247361
• PubChem CID: 9914777

CALCULATED PROPERTIES

• Acid pKa: 11.939976
• H Acceptors: 11
• H Donor: 7
• LogD (pH = 5.5): 1.2647685
• LogD (pH = 7.4): 1.2647561
• Log P: 1.2647686
• Molar Refractivity: 128.3705 cm^3
• Polarizability: 52.60999 Å^3
• Polar Surface Area: 178.53 Å^2
• Rotatable Bonds: 17
• 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): C25H48O11