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

• ChemBase ID: 106202
• Molecular Formular: C23H44O10S
• Molecular Mass: 512.65446
• Monoisotopic Mass: 512.26551861
• SMILES: O([C@H]1[C@H](O)[C@@H](O)[C@H](SCCCCCCCCCCC)O[C@@H]1CO)[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO
• Canonical SMILES: CCCCCCCCCCCS[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/C23H44O10S/c1-2-3-4-5-6-7-8-9-10-11-34-23-20(30)18(28)21(15(13-25)32-23)33-22-19(29)17(27)16(26)14(12-24)31-22/h14-30H,2-13H2,1H3/t14-,15-,16-,17+,18-,19-,20-,21-,22-,23+/m1/s1
• InChIKey: SQISXDUZDUDUNY-GNKAUAAYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(undecylsulfanyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC Traditional name: (2R,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(undecylsulfanyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• Synonyms: n-UNDECYL-β-D-THIOMALTOPYRANOSIDE

Database IDs

• CAS Number: 148565-57-5
• PubChem SID: 162092918
• PubChem CID: 11504459

CALCULATED PROPERTIES

• Acid pKa: 12.063977
• H Acceptors: 10
• H Donor: 7
• LogD (pH = 5.5): 0.9828444
• LogD (pH = 7.4): 0.9828352
• Log P: 0.98284453
• Molar Refractivity: 125.3379 cm^3
• Polarizability: 51.29231 Å^3
• Polar Surface Area: 169.3 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)

Product Information

• Purity: >98%

DETAILS

MP Biomedicals - 02199883

Purity: >98%
pH: 5-8
Water Content: <1%