Keracyanin

C27H31ClO15CAS 18719-76-1630.98 g/mol

Open in Covalent MOL file
OOOOO+HOHOOHOHHOOHOHHOOHOHCl−
AcetalAlcoholEtherPhenol

Properties

Molecular formula
C27H31ClO15
Molar mass
630.98 g/mol
Exact mass
630.1351 Da
logP
-3.76Crippen estimate
Polar surface area
250.5 Ų
H-bond donors / acceptors
10 / 14
Rotatable bonds
6
Stereocentres
S, R, R, R, R, R, S, S, R, Sin 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
18719-76-1
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O)O.[Cl-]
InChIKey
ADZHXBNWNZIHIX-XYGAWYNKSA-N
InChI
InChI=1S/C27H30O15.ClH/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10;/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31);1H/t9-,18+,19-,20+,21+,22-,23+,24+,26+,27+;/m0./s1

Weigh it out

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

Names and synonyms

16 names · show all
  • (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol chloride
  • Keracyanin chloride
  • Antirrhinin
  • Sambucin
  • Cyanidin 3-O-rutinoside chloride
  • Prunicyanin
  • Keracyanine
  • Meralop
  • Keracyaninum
  • Meralops
  • Cyanidin 3-rhamnoglucoside
  • Anthocyanin a2
  • Keracianina
  • Cyanidin chloride 3-rhamnoglucoside
  • Cyaninoside chloride
  • Cyanidin 3-rutinoside

Work with Keracyanin

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

Cyanidin 3-sambubioside33012-73-667 % similar Peonidin 3-glucoside6906-39-467 % similar Ideain27661-36-557 % similar Chrysanthemin7084-24-457 % similar Rutin153-18-454 % similar Oenin7228-78-652 % similar Rutin trihydrate250249-75-352 % similar Forsythoside E93675-88-851 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook