Octyl 2-acetamido-2-deoxy-b-D-glucopyranosyl-(1-2)-a-D-mannopyranosyl-(1-2)-b-D-glucopyranoside

Catalog	DGS1268248674
CAS	1268248-67-4
Structure
Synonyms	GlcNAc(b1-2)Man(a1-2)Glc-O-octyl
IUPAC Name	N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-octoxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
Molecular Weight	657.7
Molecular Formula	C28H51NO16
InChI	InChI=1S/C28H51NO16/c1-3-4-5-6-7-8-9-40-27-24(22(38)19(35)15(11-31)42-27)45-28-25(23(39)20(36)16(12-32)43-28)44-26-17(29-13(2)33)21(37)18(34)14(10-30)41-26/h14-28,30-32,34-39H,3-12H2,1-2H3,(H,29,33)/t14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24-,25+,26+,27-,28-/m1/s1
InChI Key	MFYBEBGCQUYASP-DSGSWEBPSA-N
Boiling Point	937.7±65.0 °C (Predicted)
Purity	≥95%
Density	1.44±0.1 g/cm³ (Predicted)
Complexity	872
Exact Mass	657.32078454
Formal Charge	0
Heavy Atom Count	45
Hydrogen Bond Acceptor Count	16
Hydrogen Bond Donor Count	10
Isomeric SMILES	CCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C
Monoisotopic Mass	657.32078454
pKa	12.84±0.70 (Predicted)
Rotatable Bond Count	16
Topological Polar Surface Area	267 Ų
XLogP3-AA	-1.8