chempirical

Carmine

C22H20O13CAS 1390-65-4492.39 g/mol

Open in Covalent MOL file
OHOHOOOOHOHOHOOHOHOHHO
AlcoholCarboxylic acidEtherKetonePhenol

Properties

Molecular formula
C22H20O13
Molar mass
492.39 g/mol
Exact mass
492.0904 Da
Melting point
298–300 °C (decomposes)
logP
-1.19Crippen estimate
Polar surface area
242.5 Ų
H-bond donors / acceptors
9 / 12
Rotatable bonds
3
Stereocentres
R, R, R, 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
1390-65-4
SMILES
CC1=C2C(=CC(=C1C(=O)O)O)C(=O)C3=C(C2=O)C(=C(C(=C3O)O)[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
InChIKey
DGQLVPJVXFOQEV-NGOCYOHBSA-N
InChI
InChI=1S/C22H20O13/c1-4-8-5(2-6(24)9(4)22(33)34)13(25)10-11(15(8)27)16(28)12(18(30)17(10)29)21-20(32)19(31)14(26)7(3-23)35-21/h2,7,14,19-21,23-24,26,28-32H,3H2,1H3,(H,33,34)/t7-,14-,19+,20-,21-/m1/s1

Weigh it out

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

Names and synonyms

3 names
  • B Rose liquid
  • Carmine red
  • CC 1000WS

Work with Carmine

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.

Carminic acid1260-17-9Diastereomer

Similar compounds

Emodin 8-O-β-D-glucopyranoside23313-21-546 % similar Emodin 1-O-beta-D-glucoside38840-23-246 % similar Chrysophanol 8-O-β-D-glucopyranoside13241-28-645 % similar Bergenin477-90-744 % similar Physcion 1-O-beta-D-glucoside26296-54-844 % similar Sennoside B128-57-442 % similar 3-(Beta-D-Glucopyranosyloxy)-1,7-dihydroxy-2,8-dimethoxy-6-methyl-9,10-anthracenedione129025-96-342 % similar Sennoside A81-27-642 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia