chempirical

4-Methylumbelliferyl N-acetyl-β-D-galactosaminide

C18H21NO8CAS 36476-29-6379.37 g/mol

Open in Covalent MOL file
ONHOOOOHOHOOH
AcetalAlcoholEther

Properties

Molecular formula
C18H21NO8
Molar mass
379.37 g/mol
Exact mass
379.1267 Da
Melting point
226–226.5 °C
logP
0.26Crippen estimate
Polar surface area
141.9 Ų
H-bond donors / acceptors
4 / 8
Rotatable bonds
4
Stereocentres
R, S, R, R, Rin SMILES atom order

Identifiers

CAS number
36476-29-6
SMILES
CC(O)=N[C@H]1[C@H](Oc2ccc3c(C)cc(=O)oc3c2)O[C@H](CO)[C@H](O)[C@@H]1O
InChIKey
QCTHLCFVVACBSA-SOVHRIKKSA-N
InChI
InChI=1S/C18H21NO8/c1-8-5-14(22)26-12-6-10(3-4-11(8)12)25-18-15(19-9(2)21)17(24)16(23)13(7-20)27-18/h3-6,13,15-18,20,23-24H,7H2,1-2H3,(H,19,21)/t13-,15-,16+,17-,18-/m1/s1

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Names and synonyms

5 names
  • 2H-1-Benzopyran-2-one, 7-[[2-(acetylamino)-2-deoxy-β-D-galactopyranosyl]oxy]-4-methyl-
  • 7-[[2-(Acetylamino)-2-deoxy-β-D-galactopyranosyl]oxy]-4-methyl-2H-1-benzopyran-2-one
  • 4-Methylumbelliferyl N-acetyl-β-galactosaminide
  • 4-Methylumbelliferyl β-D-N-acetylgalactosaminide
  • 4-Methylumbelliferyl β-D-acetylgalactosaminide

Work with 4-Methylumbelliferyl N-acetyl-β-D-galactosaminide

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

4-Methylumbelliferyl α-D-glucopyranoside17833-43-173 % similar 4-Methylumbelliferyl β-D-glucopyranoside18997-57-473 % similar 4-Methylumbelliferyl α-D-mannopyranoside28541-83-573 % similar 4-Methylumbelliferyl α-D-galactopyranoside38597-12-573 % similar 4-Methylumbelliferyl β-D-galactopyranoside6160-78-773 % similar 4-Methylumbelliferyl β-cellobioside72626-61-067 % similar Phenyl 2-(acetylamino)-2-deoxy-α-D-glucopyranoside10139-04-559 % similar P-Nitrophenyl 2-acetamido-2-deoxy-α-D-glucopyranoside10139-02-356 % similar

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

Same formula

4-Methylumbelliferyl 2-acetamido-2-deoxy-β-D-glucopyranoside37067-30-4

Elsewhere

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