N-Acetyl-β-neuraminic acid methyl ester monohydrate

C₁₂H₂₃NO₁₀CAS 50998-13-5341.31 g/mol

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Alcohol Ester Ether

Properties

Molecular formula: C₁₂H₂₃NO₁₀
Molar mass: 341.31 g/mol
Exact mass: 341.1322 Da
logP: -3.77Crippen estimate
Polar surface area: 200.8 Å²
H-bond donors / acceptors: 6 / 9
Rotatable bonds: 5
Stereocentres: S, S, R, R, R, Rin SMILES atom order

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

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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 N,N′-Diacetylchitobiose35061-50-838 % similar N-Acetyl-α-D-galactosamine14215-68-037 % similar N-Acetylmannosamine7772-94-337 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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