Octyl 2-acetamido-2-deoxy-3-O-(b-D-galactopyranosyl)-a-D-glucopyranoside

Catalog	DGS607353491
CAS	607353-49-1
Structure
Synonyms	Galb1,3GlcNAc-a-octyl
IUPAC Name	N-[(2S,3R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-octoxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
Molecular Weight	495.56
Molecular Formula	C22H41NO11
InChI	InChI=1S/C22H41NO11/c1-3-4-5-6-7-8-9-31-21-15(23-12(2)26)20(17(28)14(11-25)32-21)34-22-19(30)18(29)16(27)13(10-24)33-22/h13-22,24-25,27-30H,3-11H2,1-2H3,(H,23,26)/t13-,14-,15-,16+,17+,18+,19-,20-,21+,22+/m1/s1
InChI Key	LAVIBJFXURBICK-FFIPVLBGSA-N
Boiling Point	757.9±60.0 °C (Predicted)
Purity	≥95%
Density	1.33±0.1 g/cm³ (Predicted)
Complexity	597
Exact Mass	495.26796112
Formal Charge	0
Heavy Atom Count	34
Hydrogen Bond Acceptor Count	11
Hydrogen Bond Donor Count	7
Isomeric SMILES	CCCCCCCCO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)NC(=O)C
Monoisotopic Mass	495.26796112
pKa	12.87±0.70 (Predicted)
Rotatable Bond Count	13
Topological Polar Surface Area	187 Ų
XLogP3-AA	-0.2