chempirical

4-Methylumbelliferyl β-cellobioside

C22H28O13CAS 72626-61-0500.45 g/mol

Open in Covalent MOL file
OOOOHOOOOHOHHOHOOHOH
AcetalAlcoholEther

Properties

Molecular formula
C22H28O13
Molar mass
500.45 g/mol
Exact mass
500.1530 Da
logP
-2.90Crippen estimate
Polar surface area
208.7 Ų
H-bond donors / acceptors
7 / 13
Rotatable bonds
6
Stereocentres
S, R, S, S, R, S, S, R, R, Rin SMILES atom order

Identifiers

CAS number
72626-61-0
SMILES
Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)ccc12
InChIKey
PRTGXBPFDYMIJH-MKQZUAMYSA-N
InChI
InChI=1S/C22H28O13/c1-8-4-14(25)32-11-5-9(2-3-10(8)11)31-21-19(30)17(28)20(13(7-24)34-21)35-22-18(29)16(27)15(26)12(6-23)33-22/h2-5,12-13,15-24,26-30H,6-7H2,1H3/t12-,13-,15-,16+,17-,18-,19-,20-,21-,22+/m1/s1

Weigh it out

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

Names and synonyms

4 names
  • 2H-1-Benzopyran-2-one, 7-[(4-O-β-D-glucopyranosyl-β-D-glucopyranosyl)oxy]-4-methyl-
  • Coumarin, 7-(β-cellobiosyloxy)-4-methyl-
  • 7-[(4-O-β-D-Glucopyranosyl-β-D-glucopyranosyl)oxy]-4-methyl-2H-1-benzopyran-2-one
  • 4-Methylumbelliferyl cellobiopyranoside

Work with 4-Methylumbelliferyl β-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

Similar compounds

4-Methylumbelliferyl α-D-glucopyranoside17833-43-189 % similar 4-Methylumbelliferyl β-D-glucopyranoside18997-57-489 % similar 4-Methylumbelliferyl α-D-mannopyranoside28541-83-589 % similar 4-Methylumbelliferyl α-D-galactopyranoside38597-12-589 % similar 4-Methylumbelliferyl β-D-galactopyranoside6160-78-789 % similar 4-Methylumbelliferyl N-acetyl-β-D-galactosaminide36476-29-667 % similar 4-Methylumbelliferyl 2-acetamido-2-deoxy-β-D-glucopyranoside37067-30-467 % similar 4-Methylumbelliferyl α-L-fucopyranoside54322-38-266 % similar

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

Elsewhere

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