chempirical

Curculigoside A

C22H26O11CAS 85643-19-2466.44 g/mol

Open in Covalent MOL file
OOOOHOOOHOHOHOOH
AcetalAlcoholEsterEtherPhenol

Properties

Molecular formula
C22H26O11
Molar mass
466.44 g/mol
Exact mass
466.1475 Da
Melting point
158–160 °C
logP
-0.05Crippen estimate
Polar surface area
164.4 Ų
H-bond donors / acceptors
5 / 11
Rotatable bonds
8
Stereocentres
S, R, S, S, Rin SMILES atom order

Hazards

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

Identifiers

CAS number
85643-19-2
SMILES
COc1cccc(OC)c1C(=O)OCc1cc(O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey
SJJRKHVKAXVFJQ-QKYBYQKWSA-N
InChI
InChI=1S/C22H26O11/c1-29-14-4-3-5-15(30-2)17(14)21(28)31-10-11-8-12(24)6-7-13(11)32-22-20(27)19(26)18(25)16(9-23)33-22/h3-8,16,18-20,22-27H,9-10H2,1-2H3/t16-,18-,19+,20-,22-/m1/s1

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

Names and synonyms

5 names
  • β-D-Glucopyranoside, 2-[[(2,6-dimethoxybenzoyl)oxy]methyl]-4-hydroxyphenyl
  • 2-[[(2,6-Dimethoxybenzoyl)oxy]methyl]-4-hydroxyphenyl β-D-glucopyranoside
  • Curculigoside
  • Curculigoside I
  • Curculigoside 1

Work with Curculigoside A

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

Phaseoloidin118555-82-158 % similar Glucovanillin494-08-650 % similar Rhapontigenin 3'-O-glucoside94356-22-650 % similar Chrysophanol 8-O-β-D-glucopyranoside13241-28-649 % similar Arctiin20362-31-648 % similar Salicin138-52-348 % similar Aloe-emodin 8-O-β-D-glucopyranoside33037-46-647 % similar Coniferin531-29-346 % similar

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

Same formula

Agnuside11027-63-7

Elsewhere

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