Nonyl b-D-thiomaltopyranoside

Catalog	DGS148565553
CAS	148565-55-3
Structure
Synonyms	n-Nonyl-b-D-thiomaltoside
IUPAC Name	(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-nonylsulfanyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular Weight	484.6
Molecular Formula	C21H40O10S
InChI	InChI=1S/C21H40O10S/c1-2-3-4-5-6-7-8-9-32-21-18(28)16(26)19(13(11-23)30-21)31-20-17(27)15(25)14(24)12(10-22)29-20/h12-28H,2-11H2,1H3/t12-,13-,14-,15+,16-,17-,18-,19-,20-,21+/m1/s1
InChI Key	AFOMEWLJBOWKCP-OHQXVXRSSA-N
Boiling Point	712.1±60.0 °C (Predicted)
Purity	≥98%
Density	1.36±0.1 g/cm³ (Predicted)
Solubility	≥20% (in water at 0-5 °C)
Appearance	White to off-white powder
Complexity	515
Conductance	<40 μS (10% solution in water)
Critical Micelle Concentration	(H2O) ~ 3.2 mM (0.15%)
EC Number	604-641-2
Exact Mass	484.23421864
Formal Charge	0
Heavy Atom Count	32
Hydrogen Bond Acceptor Count	11
Hydrogen Bond Donor Count	7
Isomeric SMILES	CCCCCCCCCS[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	MFCD00674538
Monoisotopic Mass	484.23421864
pH	5-8 (1% solution in water)
pKa	12.89±0.70 (Predicted)
Rotatable Bond Count	13
Topological Polar Surface Area	195 Ų
XLogP3-AA	0.6