chempirical

N,N′-Diacetylchitobiose

C16H28N2O11CAS 35061-50-8424.40 g/mol

Open in Covalent MOL file
OHNOOHONHOHOHOOOHOHHO
AcetalAlcoholAldehydeEther

Properties

Molecular formula
C16H28N2O11
Molar mass
424.40 g/mol
Exact mass
424.1693 Da
Melting point
above 185 °C (decomposes)
logP
-3.59Crippen estimate
Polar surface area
222.1 Ų
H-bond donors / acceptors
8 / 11
Rotatable bonds
10
Stereocentres
R, S, S, R, R, R, 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
35061-50-8
SMILES
CC(O)=N[C@H]1[C@H](O[C@@H]([C@H](O)[C@H](C=O)N=C(C)O)[C@H](O)CO)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey
PLJAKLUDUPBLGD-VLWZLFBZSA-N
InChI
InChI=1S/C16H28N2O11/c1-6(22)17-8(3-19)12(25)15(9(24)4-20)29-16-11(18-7(2)23)14(27)13(26)10(5-21)28-16/h3,8-16,20-21,24-27H,4-5H2,1-2H3,(H,17,22)(H,18,23)/t8-,9+,10+,11+,12+,13+,14+,15+,16-/m0/s1

Weigh it out

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

Names and synonyms

13 names · show all
  • D-Glucose, 2-(acetylamino)-4-O-[2-(acetylamino)-2-deoxy-β-D-glucopyranosyl]-2-deoxy-
  • Glucopyranose, 2-acetamido-4-O-(2-acetamido-2-deoxy-β-D-glucopyranosyl)-2-deoxy-, D-
  • D-Glucose, 2-acetamido-4-O-(2-acetamido-2-deoxy-β-D-glucopyranosyl)-2-deoxy-
  • D-Glucosamine, 4-O-(2-acetamido-2-deoxy-β-D-glucopyranosyl)-N-acetyl-
  • 2-(Acetylamino)-4-O-[2-(acetylamino)-2-deoxy-β-D-glucopyranosyl]-2-deoxy-D-glucose
  • Chitobiose, N,N′-diacetyl-
  • Bis(N-acetyl)chitobiose
  • Di-N-acetylchitobiose
  • N,N′-Diacetyl-D-chitobiose
  • Di-N-acetyl-D-chitobiose
  • Chitobiose diacetate
  • N-Acetylchitobiose
  • N′,N′′-Diacetylchitobiose

Work with N,N′-Diacetylchitobiose

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-Acetylchitohexaose38854-46-594 % similar N,N′,N′′-Triacetylchitotriose38864-21-094 % similar N-Acetylgalactosamine1811-31-060 % similar N-Acetylglucosamine7512-17-660 % similar Acetylglucosamine98632-70-360 % similar N-Acetylmuramic acid10597-89-454 % similar N-Acetyl-α-D-glucosamine10036-64-352 % similar N-Acetyl-α-D-galactosamine14215-68-052 % similar

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

Elsewhere

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