chempirical

Rhaponticin

C21H24O9CAS 155-58-8420.41 g/mol

Open in Covalent MOL file
OOHOOHOHOHOHOHO
AcetalAlcoholAlkeneEtherPhenol

Properties

Molecular formula
C21H24O9
Molar mass
420.41 g/mol
Exact mass
420.1420 Da
Melting point
230 °C
logP
0.46Crippen estimate
Polar surface area
149.1 Ų
H-bond donors / acceptors
6 / 9
Rotatable bonds
6
Stereocentres
S, R, S, S, Rin SMILES atom order
Double bonds
EE/Z, in SMILES order

Identifiers

CAS number
155-58-8
SMILES
COc1ccc(/C=C/c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1O
InChIKey
GKAJCVFOJGXVIA-DXKBKAGUSA-N
InChI
InChI=1S/C21H24O9/c1-28-16-5-4-11(8-15(16)24)2-3-12-6-13(23)9-14(7-12)29-21-20(27)19(26)18(25)17(10-22)30-21/h2-9,17-27H,10H2,1H3/b3-2+/t17-,18-,19+,20-,21-/m1/s1

Weigh it out

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

Names and synonyms

11 names
  • β-D-Glucopyranoside, 3-hydroxy-5-[(1E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenyl
  • Rhapontin
  • β-D-Glucopyranoside, 3-hydroxy-5-[2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenyl, (E)-
  • 3-Hydroxy-5-[(1E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenyl β-D-glucopyranoside
  • Ponticin
  • 3,3′,5-Trihydroxy-4′-methoxystilbene 3-β-D-glucopyranoside
  • 4′-Methoxy-3,3′,5-stilbenetriol 3-β-D-glucopyranoside
  • NSC 43321
  • Rhaponticoside
  • Rhapontinum
  • trans-Rhapontin

Work with Rhaponticin

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

Piceid27208-80-671 % similar Mulberroside A102841-42-968 % similar Coniferin531-29-359 % similar Glucovanillin494-08-656 % similar Rhapontigenin500-65-256 % similar Diosmetin 7-O-β-D-glucoside20126-59-455 % similar Hesperetin 7-glucoside31712-49-954 % similar 2,3,5,4′-Tetrahydroxystilbene 2-O-β-D-glucoside82373-94-254 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia