N-Acetyl-β-neuraminic acid methyl ester monohydrate

C12H23NO10CAS 50998-13-5341.31 g/mol

Open in Covalent MOL file
OOHOOHNHOOHOHHOOH2O
AlcoholEsterEther

Properties

Molecular formula
C12H23NO10
Molar mass
341.31 g/mol
Exact mass
341.1322 Da
logP
-3.77Crippen estimate
Polar surface area
200.8 Ų
H-bond donors / acceptors
6 / 9
Rotatable bonds
5
Stereocentres
S, S, R, R, R, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

Search the SDS library

Identifiers

CAS number
50998-13-5
SMILES
COC(=O)[C@]1(O)C[C@H](O)[C@@H](N=C(C)O)[C@H]([C@H](O)[C@H](O)CO)O1.O
InChIKey
UIUNVNKHJXXRLV-JYMIJESRSA-N
InChI
InChI=1S/C12H21NO9.H2O/c1-5(15)13-8-6(16)3-12(20,11(19)21-2)22-10(8)9(18)7(17)4-14;/h6-10,14,16-18,20H,3-4H2,1-2H3,(H,13,15);1H2/t6-,7+,8+,9+,10+,12-;/m0./s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

3 names
  • β-Neuraminic acid, N-acetyl-, methyl ester, hydrate (1:1)
  • D-Glycero-β-D-galacto-2-Nonulopyranosonic acid, 5-(acetylamino)-3,5-dideoxy-, methyl ester, monohydrate
  • β-Neuraminic acid, N-acetyl-, methyl ester, monohydrate

Work with N-Acetyl-β-neuraminic acid methyl ester monohydrate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

N-Acetylmuramic acid10597-89-443 % similar N-Acetylneuraminic acid131-48-642 % similar N-Acetylgalactosamine1811-31-041 % similar N-Acetylglucosamine7512-17-641 % similar Acetylglucosamine98632-70-341 % similar Zanamivir139110-80-838 % similar N,N′-Diacetylchitobiose35061-50-838 % similar N-Acetyl-α-D-glucosamine10036-64-337 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook