Undecyl b-D-thiomaltopyranoside

Catalog	DGS148565575
CAS	148565-57-5
Structure
Synonyms	n-Undecyl-β-D-Thiomaltoside
IUPAC Name	(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-undecylsulfanyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular Weight	512.66
Molecular Formula	C23H44O10S
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
InChI Key	SQISXDUZDUDUNY-GNKAUAAYSA-N
Boiling Point	724.4±60.0 °C (Predicted)
Purity	≥98%
Density	1.32±0.1 g/cm³ (Predicted)
Solubility	≥10% (in water at 20 °C)
Appearance	White crystalline powder
Aggregation Number	(H2O) ~ 106
Complexity	544
Conductance	<40 μS (10% solution in water)
Critical Micelle Concentration	(H2O) ~ 0.21 mM (0.011%)
Exact Mass	512.26551877
Formal Charge	0
Heavy Atom Count	34
Hydrogen Bond Acceptor Count	11
Hydrogen Bond Donor Count	7
Isomeric SMILES	CCCCCCCCCCCS[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O
MDL Number	MFCD09750651
Monoisotopic Mass	512.26551877
pH	5-8 (1% solution in water)
pKa	12.89±0.70 (Predicted)
Rotatable Bond Count	15
Topological Polar Surface Area	195 Ų
XLogP3-AA	1.6