P-Nitrophenyl β-D-lactoside

C₁₈H₂₅NO₁₃CAS 4419-94-7463.39 g/mol

Open in Covalent MOL file

Acetal Alcohol Ether Nitro

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 Å²
H-bond donors / acceptors: 7 / 13
Rotatable bonds: 7
Stereocentres: S, R, S, S, R, R, S, R, R, Rin SMILES atom order

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

Weigh it out

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

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

Similar compounds

P-Nitrophenyl α-D-mannopyranoside10357-27-487 % similar P-Nitrophenyl β-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 P-Nitrophenyl 2-acetamido-2-deoxy-α-D-glucopyranoside10139-02-361 % similar P-Nitrophenyl-N-acetyl-β-D-galactosaminide14948-96-061 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook