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

Catalog	DGS262856893
CAS	262856-89-3
Structure
Synonyms	Heptadecyl 2-(acetylamino)-2-deoxy-beta-D-glucopyranoside 3,4,6-triacetate
IUPAC Name	[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-heptadecoxyoxan-2-yl]methyl acetate
Molecular Weight	585.77
Molecular Formula	C31H55NO9
InChI	InChI=1S/C31H55NO9/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-37-31-28(32-23(2)33)30(40-26(5)36)29(39-25(4)35)27(41-31)22-38-24(3)34/h27-31H,6-22H2,1-5H3,(H,32,33)/t27-,28-,29-,30-,31-/m1/s1
InChI Key	VJUYUJJXKXZILI-JQWMYKLHSA-N
Boiling Point	665.8±55.0 °C (Predicted)
Purity	≥95%
Density	1.07±0.1 g/cm³ (Predicted)
Complexity	760
Exact Mass	585.38768233
Formal Charge	0
Heavy Atom Count	41
Hydrogen Bond Acceptor Count	9
Hydrogen Bond Donor Count	1
Isomeric SMILES	CCCCCCCCCCCCCCCCCO[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	MFCD08703741
Monoisotopic Mass	585.38768233
pKa	13.61±0.70 (Predicted)
Rotatable Bond Count	25
Topological Polar Surface Area	127 Ų
XLogP3-AA	7.4