Hexadecyl 2-acetamido-3,4,6-tri-O-acetyl-2-deoxy-b-D-glucopyranoside

Catalog	DGS115414476
CAS	115414-47-6
Structure
Synonyms	β-D-Glucopyranoside, hexadecyl 2-(acetylamino)-2-deoxy-, 3,4,6-triacetate
IUPAC Name	[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-hexadecoxyoxan-2-yl]methyl acetate
Molecular Weight	571.74
Molecular Formula	C30H53NO9
InChI	InChI=1S/C30H53NO9/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-36-30-27(31-22(2)32)29(39-25(5)35)28(38-24(4)34)26(40-30)21-37-23(3)33/h26-30H,6-21H2,1-5H3,(H,31,32)/t26-,27-,28-,29-,30-/m1/s1
InChI Key	IQLBKMQSMVEUHD-XZTOTZIXSA-N
Boiling Point	656.1±55.0 °C (Predicted)
Purity	≥95%
Density	1.08±0.1 g/cm³ (Predicted)
Complexity	745
Exact Mass	571.37203227
Formal Charge	0
Heavy Atom Count	40
Hydrogen Bond Acceptor Count	9
Hydrogen Bond Donor Count	1
Isomeric SMILES	CCCCCCCCCCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C
MDL Number	MFCD08703745
Monoisotopic Mass	571.37203227
pKa	13.61±0.70 (Predicted)
Rotatable Bond Count	24
Topological Polar Surface Area	127 Ų
XLogP3-AA	6.9