chempirical

(1S,2R)-1-((2R,3R,4S)-3-Acetamido-4,6-diacetoxy-6-(methoxycarbonyl)tetrahydro-2H-pyran-2-yl)propane-1,2,3-triyl triacetate

C22H31NO14CAS 73208-82-9533.48 g/mol

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AcetalAmideEsterEther

Properties

Molecular formula
C22H31NO14
Molar mass
533.48 g/mol
Exact mass
533.1745 Da
logP
-0.93Crippen estimate
Polar surface area
196.1 Ų
H-bond donors / acceptors
1 / 14
Rotatable bonds
10
Stereocentres
R, S, R, S, 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
73208-82-9
SMILES
CC(=O)N[C@@H]1[C@H](CC(O[C@H]1[C@@H]([C@@H](COC(=O)C)OC(=O)C)OC(=O)C)(C(=O)OC)OC(=O)C)OC(=O)C
InChIKey
MFDZYSKLMAXHOV-HCIXTTLNSA-N
InChI
InChI=1S/C22H31NO14/c1-10(24)23-18-16(33-12(3)26)8-22(21(30)31-7,36-15(6)29)37-20(18)19(35-14(5)28)17(34-13(4)27)9-32-11(2)25/h16-20H,8-9H2,1-7H3,(H,23,24)/t16-,17+,18+,19+,20+,22?/m0/s1

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Names and synonyms

1 names
  • N-Acetylneuraminic acid methyl ester 2,4,7,8,9-pentaacetate

Work with (1S,2R)-1-((2R,3R,4S)-3-Acetamido-4,6-diacetoxy-6-(methoxycarbonyl)tetrahydro-2H-pyran-2-yl)propane-1,2,3-triyl triacetate

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

D-Galactosamine pentaacetate76375-60-550 % similar 2,3,4,5,6-Penta-O-acetyl-D-glucose3891-59-639 % similar Penta-O-acetyl-D-gluconic acid17430-71-639 % similar D-Gluconic acid δ-lactone 2,3,4,6-tetraacetate61259-48-138 % similar 1,2,3,5-Tetra-O-acetyl-β-D-ribofuranose13035-61-537 % similar 1,2,3,5-Tetra-O-acetyl--L-ribofuranose144490-03-937 % similar ((2R,3S,4S,5R)-3,4,5,6-Tetrakis(acetyloxy)oxan-2-yl)methyl acetate25878-60-837 % similar Penta-O-acetyl-α-D-galactopyranose4163-59-137 % similar

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

Elsewhere

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