chempirical

Calceolarioside B

C23H26O11CAS 105471-98-5478.45 g/mol

Open in Covalent MOL file
OOHOHOOOHOHOHOOHOH
AcetalAlcoholAlkeneEsterEtherPhenol

Properties

Molecular formula
C23H26O11
Molar mass
478.45 g/mol
Exact mass
478.1475 Da
logP
0.13Crippen estimate
Polar surface area
186.4 Ų
H-bond donors / acceptors
7 / 11
Rotatable bonds
8
Stereocentres
R, R, R, S, Sin SMILES atom order
Double bonds
EE/Z, in SMILES order

Identifiers

CAS number
105471-98-5
SMILES
O=C(/C=C/c1ccc(O)c(O)c1)OC[C@H]1O[C@@H](OCCc2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey
LFKQVVDFNHDYNK-FOXCETOMSA-N
InChI
InChI=1S/C23H26O11/c24-14-4-1-12(9-16(14)26)3-6-19(28)33-11-18-20(29)21(30)22(31)23(34-18)32-8-7-13-2-5-15(25)17(27)10-13/h1-6,9-10,18,20-27,29-31H,7-8,11H2/b6-3+/t18-,20-,21+,22-,23-/m1/s1

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Names and synonyms

3 names
  • β-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl, 6-[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoate]
  • β-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl, 6-[3-(3,4-dihydroxyphenyl)-2-propenoate], (E)-
  • ZINC 14512219

Work with Calceolarioside B

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

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

Elsewhere

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