p-Nitrophenyl β-D-lactoside

C18H25NO13CAS 4419-94-7463.39 g/mol

Open in Covalent MOL file
ON+O−OOOHOOHOHOOHOHHOHO
AcetalAlcoholEtherNitro

Properties

Molecular formula
C18H25NO13
Molar mass
463.39 g/mol
Exact mass
463.1326 Da
Melting point
258–260 °C (decomposes)
logP
-3.40Crippen estimate
Polar surface area
221.7 Ų
H-bond donors / acceptors
7 / 13
Rotatable bonds
7
Stereocentres
S, R, S, S, R, R, S, R, R, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
4419-94-7
SMILES
O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1
InChIKey
IAYJZWFYUSNIPN-MUKCROHVSA-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

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Names and synonyms

5 names
  • β-D-Glucopyranoside, 4-nitrophenyl 4-O-β-D-galactopyranosyl-
  • Lactoside, p-nitrophenyl, β-D-
  • 4-Nitrophenyl 4-O-β-D-galactopyranosyl-β-D-glucopyranoside
  • 4-Nitrophenyl β-lactoside
  • p-Nitrophenyl-β-lactoside

Work with p-Nitrophenyl β-D-lactoside

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.

4-Nitrophenyl beta-cellobioside3482-57-3Diastereomer

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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