chempirical

N,N′,N′′-Triacetylchitotriose

C24H41N3O16CAS 38864-21-0627.60 g/mol

Open in Covalent MOL file
OHNOOHOHNOHOOHOHOOOOHHOHONHOHO
AcetalAlcoholAldehydeEther

Properties

Molecular formula
C24H41N3O16
Molar mass
627.60 g/mol
Exact mass
627.2487 Da
Melting point
304–306 °C (decomposes)
logP
-4.78Crippen estimate
Polar surface area
313.6 Ų
H-bond donors / acceptors
11 / 16
Rotatable bonds
14
Stereocentres
R, S, S, R, R, R, R, S, S, R, S, R, R, Rin SMILES atom order

Identifiers

CAS number
38864-21-0
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]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)O)[C@@H]1O
InChIKey
LRDDKCYRFNJZBX-WHFMPQCRSA-N
InChI
InChI=1S/C24H41N3O16/c1-8(32)25-11(4-28)17(36)21(12(35)5-29)42-24-16(27-10(3)34)20(39)22(14(7-31)41-24)43-23-15(26-9(2)33)19(38)18(37)13(6-30)40-23/h4,11-24,29-31,35-39H,5-7H2,1-3H3,(H,25,32)(H,26,33)(H,27,34)/t11-,12+,13+,14+,15+,16+,17+,18+,19+,20+,21+,22+,23-,24-/m0/s1

Weigh it out

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

Names and synonyms

11 names
  • D-Glucose, O-2-(acetylamino)-2-deoxy-β-D-glucopyranosyl-(1→4)-O-2-(acetylamino)-2-deoxy-β-D-glucopyranosyl-(1→4)-2-(acetylamino)-2-deoxy-
  • Glucopyranose, O-2-acetamido-2-deoxy-β-D-glucopyranosyl-(1→4)-O-2-acetamido-2-deoxy-β-D-glucopyranosyl-(1→4)-2-acetamido-2-deoxy-, D-
  • Chitotriose, tri-N-acetyl-
  • O-2-(Acetylamino)-2-deoxy-β-D-glucopyranosyl-(1→4)-O-2-(acetylamino)-2-deoxy-β-D-glucopyranosyl-(1→4)-2-(acetylamino)-2-deoxy-D-glucose
  • Chitotriose, N,N′,N′′-triacetyl-
  • Tri-N-acetylchitotriose
  • Tri-N-acetyl-D-glucosamine
  • Tri(N-acetylglucosamine)
  • N-Acetylglucosamine trimer
  • N-Acetylchitotriose
  • N′,N′′,N′′′-Triacetylchitotriose

Work with N,N′,N′′-Triacetylchitotriose

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-Acetylchitohexaose38854-46-5100 % similar N,N′-Diacetylchitobiose35061-50-894 % similar N-Acetylgalactosamine1811-31-056 % similar N-Acetylglucosamine7512-17-656 % similar Acetylglucosamine98632-70-356 % similar N-Acetylmuramic acid10597-89-452 % similar Maltotriose1109-28-051 % similar Maltotetraose34612-38-951 % similar

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

Elsewhere

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