chempirical

4-Nitrophenyl beta-cellobioside

C18H25NO13CAS 3482-57-3463.39 g/mol

Open in Covalent MOL file
N+OO−OOHOOOHOOHOHOHOHHO
AcetalAlcoholEtherNitro

Properties

Molecular formula
C18H25NO13
Molar mass
463.39 g/mol
Exact mass
463.1326 Da
logP
-3.40Crippen estimate
Polar surface area
221.7 Ų
H-bond donors / acceptors
7 / 13
Rotatable bonds
7
Stereocentres
S, R, R, S, R, S, R, S, 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
3482-57-3
SMILES
C1=CC(=CC=C1[N+](=O)[O-])O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
InChIKey
IAYJZWFYUSNIPN-KFRZSCGFSA-N
InChI
InChI=1S/C18H25NO13/c20-5-9-11(22)12(23)14(25)18(30-9)32-16-10(6-21)31-17(15(26)13(16)24)29-8-3-1-7(2-4-8)19(27)28/h1-4,9-18,20-26H,5-6H2/t9-,10-,11-,12+,13-,14-,15-,16-,17-,18+/m1/s1

Weigh it out

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Names and synonyms

1 names
  • 4-Nitrophenyl-beta-D-cellobioside

Work with 4-Nitrophenyl beta-cellobioside

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

p-Nitrophenyl β-D-lactoside4419-94-7Diastereomer

Similar compounds

p-Nitrophenyl α-D-mannopyranoside10357-27-487 % similar p-Nitrophenyl beta-D-glucopyranoside2492-87-787 % similar p-Nitrophenyl β-D-galactopyranoside3150-24-187 % similar p-Nitrophenyl β-D-mannopyranoside35599-02-187 % similar p-Nitrophenyl α-D-glucopyranoside3767-28-087 % similar p-Nitrophenyl α-D-galactopyranoside7493-95-087 % similar Gal-G2-CNP157381-11-871 % similar p-Nitrophenyl 2-acetamido-2-deoxy-α-D-glucopyranoside10139-02-361 % similar

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

Elsewhere

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