chempirical

Gentiopicroside

C16H20O9CAS 20831-76-9356.33 g/mol

Open in Covalent MOL file
OOOOOHOHOOHOH
AcetalAlcoholAlkeneEsterEtherLactone

Properties

Molecular formula
C16H20O9
Molar mass
356.33 g/mol
Exact mass
356.1107 Da
Melting point
191 °C
logP
-1.67Crippen estimate
Polar surface area
134.9 Ų
H-bond donors / acceptors
4 / 9
Rotatable bonds
4
Stereocentres
R, S, S, R, S, S, Rin SMILES atom order

Identifiers

CAS number
20831-76-9
SMILES
C=C[C@@H]1C2=CCOC(=O)C2=CO[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey
DUAGQYUORDTXOR-GPQRQXLASA-N
InChI
InChI=1S/C16H20O9/c1-2-7-8-3-4-22-14(21)9(8)6-23-15(7)25-16-13(20)12(19)11(18)10(5-17)24-16/h2-3,6-7,10-13,15-20H,1,4-5H2/t7-,10-,11-,12+,13-,15+,16+/m1/s1

Weigh it out

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

Names and synonyms

5 names
  • 1H,3H-Pyrano[3,4-c]pyran-1-one, 5-ethenyl-6-(β-D-glucopyranosyloxy)-5,6-dihydro-, (5R-trans)-
  • (5R,6S)-5-Ethenyl-6-(β-D-glucopyranosyloxy)-5,6-dihydro-1H,3H-pyrano[3,4-c]pyran-1-one
  • NSC 606402
  • 1H,3H-Pyrano[3,4-c]pyran-1-one, 5-ethenyl-6-(β-D-glucopyranosyloxy)-5,6-dihydro-, (5R,6S)-
  • Gentiopicrin

Work with Gentiopicroside

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

(-)-Sweroside14215-86-257 % similar Swertiamarin17388-39-552 % similar Secoxyloganin58822-47-250 % similar Geniposide24512-63-847 % similar Gardenoside24512-62-745 % similar Geniposidic acid27741-01-145 % similar Asperuloside14259-45-144 % similar Feretoside27530-67-244 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook