Decyl b-D-thiomaltopyranoside

Catalog	DGS148565564
CAS	148565-56-4
Structure
Synonyms	n-Decyl b-D-thiomaltoside; DTM; Decyl thiomaltoside
IUPAC Name	(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-decylsulfanyl-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular Weight	498.63
Molecular Formula	C22H42O10S
InChI	InChI=1S/C22H42O10S/c1-2-3-4-5-6-7-8-9-10-33-22-19(29)17(27)20(14(12-24)31-22)32-21-18(28)16(26)15(25)13(11-23)30-21/h13-29H,2-12H2,1H3/t13-,14-,15-,16+,17-,18-,19-,20-,21-,22+/m1/s1
InChI Key	YZNNXXWNKQOETJ-HYLFJBCQSA-N
Boiling Point	718.1±60.0 °C (Predicted)
Purity	≥99%
Density	1.34±0.1 g/cm³ (Predicted)
Solubility	≥20% (in water at 20 °C)
Appearance	White to off-white powder
Aggregation Number	(H2O) ~ 75
Complexity	529
Conductance	<40 μS (10% solution in water)
Critical Micelle Concentration	(H2O) ~ 0.9 mM (0.045%)
Exact Mass	498.24986871
Formal Charge	0
Heavy Atom Count	33
Hydrogen Bond Acceptor Count	11
Hydrogen Bond Donor Count	7
Isomeric SMILES	CCCCCCCCCCS[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	MFCD01074975
Monoisotopic Mass	498.24986871
pH	5-8 (1% solution in water)
pKa	12.89±0.70 (Predicted)
Rotatable Bond Count	14
Storage Conditions	-20 °C
Topological Polar Surface Area	195 Ų
XLogP3-AA	1.1