chempirical

N-Acetylchitohexaose

C48H80N6O31CAS 38854-46-51237.18 g/mol

Open in Covalent MOL file
OHNOOHOHNOHOOHOHOOOOHOOOHOOHOOOOHOHHOHNOOHNHOHOHNOHONHOHO
AcetalAlcoholAldehydeEther

Properties

Molecular formula
C48H80N6O31
Molar mass
1237.18 g/mol
Exact mass
1236.4868 Da
logP
-8.35Crippen estimate
Polar surface area
588.1 Ų
H-bond donors / acceptors
20 / 31
Rotatable bonds
26
Stereocentres
R, S, S, R, R, R, R, S, S, R, S, S, R, S, S, R, S, S, R, S, R, R, R, R, R, R, R, R, Rin SMILES atom order

Identifiers

CAS number
38854-46-5
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]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5N=C(C)O)[C@H](O)[C@H]4N=C(C)O)[C@H](O)[C@H]3N=C(C)O)[C@H](O)[C@H]2N=C(C)O)[C@@H]1O
InChIKey
FUHDMRPNDKDRFE-LPUYKFNUSA-N
InChI
InChI=1S/C48H80N6O31/c1-14(62)49-20(7-55)32(69)39(21(68)8-56)81-45-28(51-16(3)64)35(72)41(23(10-58)77-45)83-47-30(53-18(5)66)37(74)43(25(12-60)79-47)85-48-31(54-19(6)67)38(75)42(26(13-61)80-48)84-46-29(52-17(4)65)36(73)40(24(11-59)78-46)82-44-27(50-15(2)63)34(71)33(70)22(9-57)76-44/h7,20-48,56-61,68-75H,8-13H2,1-6H3,(H,49,62)(H,50,63)(H,51,64)(H,52,65)(H,53,66)(H,54,67)/t20-,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44-,45-,46-,47-,48-/m0/s1

Weigh it out

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

Names and synonyms

4 names
  • D-Glucose, O-2-(acetylamino)-2-deoxy-β-D-glucopyranosyl-(1→4)-O-2-(acetylamino)-2-deoxy-β-D-glucopyranosyl-(1→4)-O-2-(acetylamino)-2-deoxy-β-D-glucopyranosyl-(1→4)-O-2-(acetylamino)-2-deoxy-β-D-glucopyranosyl-(1→4)-O-2-(acetylamino)-2-deoxy-β-D-glucopyranosyl-(1→4)-2-(acetylamino)-2-deoxy-
  • Chitohexaose, hexa-N-acetyl-
  • O-2-(Acetylamino)-2-deoxy-β-D-glucopyranosyl-(1→4)-O-2-(acetylamino)-2-deoxy-β-D-glucopyranosyl-(1→4)-O-2-(acetylamino)-2-deoxy-β-D-glucopyranosyl-(1→4)-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
  • Hexa-N-acetylchitohexaose

Work with N-Acetylchitohexaose

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,N′,N′′-Triacetylchitotriose38864-21-0100 % 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

PubChem CAS Common Chemistry NIST WebBook