chempirical

Chrysanthemin

C21H21ClO11CAS 7084-24-4484.84 g/mol

Open in Covalent MOL file
HClO−O+OHHOOOHOHOHOOHOH
AcetalAlcoholEtherPhenol

Properties

Molecular formula
C21H21ClO11
Molar mass
484.84 g/mol
Exact mass
484.0772 Da
logP
0.17Crippen estimate
Polar surface area
194.4 Ų
H-bond donors / acceptors
7 / 10
Rotatable bonds
4
Stereocentres
S, R, S, S, Rin SMILES atom order

Hazards

Not classified as hazardous under GHS by 2 ECHA notifiers. Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
7084-24-4
SMILES
Cl.[O-]c1cc(-c2[o+]c3cc(O)cc(O)c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O
InChIKey
YTMNONATNXDQJF-UBNZBFALSA-N
InChI
InChI=1S/C21H20O11.ClH/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8;/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26);1H/t16-,17-,18+,19-,21-;/m1./s1

Weigh it out

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

Names and synonyms

23 names · show all
  • 1-Benzopyrylium, 2-(3,4-dihydroxyphenyl)-3-(β-D-glucopyranosyloxy)-5,7-dihydroxy-, chloride (1:1)
  • 1-Benzopyrylium, 2-(3,4-dihydroxyphenyl)-3-(β-D-glucopyranosyloxy)-5,7-dihydroxy-, chloride
  • Cyanidin 3-monoglucoside
  • Cyanidin 3-β-D-glucopyranoside
  • Glucocyanidin
  • Cyanidin 3-glucoside
  • Chrysontemin
  • Asterin
  • Cyanidin 3-O-glucoside
  • Cyanidin 3-β-glucoside
  • Cyanidol 3-glucoside
  • 3-O-(β-D-Glucopyranosyl)cyanidin
  • Cyanidin 3-O-β-D-glucopyranoside
  • 3-(β-D-Glucopyranosyloxy)-3′,4′,5,7-tetrahydroxyflavylium chloride
  • 3,3′,4′,5,7-Pentahydroxyflavylium chloride, 3-glucoside
  • Kuromanin
  • Kuromanine
  • Cyanidin 3-β-O-glucoside
  • Cyanidin 3-β-glucopyranoside
  • Cyanidin 3-O-β-glucopyranoside
  • Cyanidin 3-glucoside chloride
  • Chrysanthenin
  • Cyanidin 3-O-glucoside chloride

Work with Chrysanthemin

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Ideain27661-36-5Diastereomer

Similar compounds

Pelargonidin 3-glucoside18466-51-876 % similar Oenin7228-78-672 % similar Malvidin 3,5-diglucoside16727-30-362 % similar Cyanidin chloride528-58-550 % similar Luteolinidin1154-78-548 % similar Pelargonidin134-04-347 % similar Piceatannol 3'-O-glucoside94356-26-046 % similar Galuteolin20344-46-143 % similar

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

Elsewhere

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