Methyl 4,7,8,9-tetra-O-acetyl-N-acetylneuraminate

Catalog	BBC84380109
CAS	84380-10-9
Structure
Synonyms	β-Neuraminic acid, N-acetyl-, methyl ester, 4,7,8,9-tetraacetate
IUPAC Name	Methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-hydroxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
Molecular Weight	491.44
Molecular Formula	C20H29NO13
Canonical SMILES	CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](COC(=O)C)OC(=O)C)OC(=O)C)(C(=O)OC)O)OC(=O)C
InChI	InChI=1S/C20H29NO13/c1-9(22)21-16-14(31-11(3)24)7-20(28,19(27)29-6)34-18(16)17(33-13(5)26)15(32-12(4)25)8-30-10(2)23/h14-18,28H,7-8H2,1-6H3,(H,21,22)/t14-,15+,16+,17+,18+,20-/m0/s1
InChI Key	CAKDMYCBPKFKCV-DCDDNHAVSA-N
Boiling Point	581.7±50.0 °C
Melting Point	185-189 °C
Purity	98%
Density	1.34±0.1 g/ml
Appearance	Solid
pKa	10.15±0.70