Cacticin

C₂₂H₂₂O₁₂CAS 6743-92-6478.41 g/mol

Open in Covalent MOL file

Acetal Alcohol Ether Phenol

Properties

Molecular formula: C₂₂H₂₂O₁₂
Molar mass: 478.41 g/mol
Exact mass: 478.1111 Da
logP: -0.24Crippen estimate
Polar surface area: 199.5 Å²
H-bond donors / acceptors: 7 / 12
Rotatable bonds: 5
Stereocentres: S, R, S, R, 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

6743-92-6

SMILES

COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O

InChIKey

CQLRUIIRRZYHHS-UVHBULKNSA-N

InChI

InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16+,18+,19-,22+/m1/s1

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Names and synonyms

1 names

3'-O-Methylquercetin 3-galactoside

Work with Cacticin

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.

Isorhamnetin 3-O-glucoside5041-82-7Diastereomer

Similar compounds

Astragaloside17429-69-593 % similar Isorhamnetin 3-O-neohesperidoside55033-90-483 % similar Isoquercetin482-35-982 % similar Hyperoside482-36-082 % similar Avicularin572-30-580 % similar Astragalin480-10-479 % similar Narcissin604-80-878 % similar Quercetin 3-O-gentiobioside7431-83-677 % similar

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

Same formula

Nepitrin569-90-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook