chempirical

Swertiamarin

C16H22O10CAS 17388-39-5374.34 g/mol

Open in Covalent MOL file
OOOHOHOHHOOOOOH
AcetalAlcoholAlkeneEsterEtherLactone

Properties

Molecular formula
C16H22O10
Molar mass
374.34 g/mol
Exact mass
374.1213 Da
Melting point
112–114 °C
logP
-2.48Crippen estimate
Polar surface area
155.1 Ų
H-bond donors / acceptors
5 / 10
Rotatable bonds
4
Stereocentres
R, S, S, R, S, 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
17388-39-5
SMILES
C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCC[C@]21O
InChIKey
HEYZWPRKKUGDCR-QBXMEVCASA-N
InChI
InChI=1S/C16H22O10/c1-2-7-14(24-6-8-13(21)23-4-3-16(7,8)22)26-15-12(20)11(19)10(18)9(5-17)25-15/h2,6-7,9-12,14-15,17-20,22H,1,3-5H2/t7-,9+,10+,11-,12+,14-,15-,16+/m0/s1

Weigh it out

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

Names and synonyms

7 names
  • 1H,3H-Pyrano[3,4-c]pyran-1-one, 5-ethenyl-6-(β-D-glucopyranosyloxy)-4,4a,5,6-tetrahydro-4a-hydroxy-, (4aR,5R,6S)-
  • 1H,3H-Pyrano[3,4-c]pyran-1-one, 5-ethenyl-6-(β-D-glucopyranosyloxy)-4,4a,5,6-tetrahydro-4a-hydroxy-, [4aR-(4aα,5β,6α)]-
  • (4aR,5R,6S)-5-Ethenyl-6-(β-D-glucopyranosyloxy)-4,4a,5,6-tetrahydro-4a-hydroxy-1H,3H-pyrano[3,4-c]pyran-1-one
  • Swertiamarine
  • Swertiamaroside
  • Swertamarin
  • Swertimarin

Work with Swertiamarin

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

(-)-Sweroside14215-86-258 % similar Gentiopicroside20831-76-952 % similar Secoxyloganin58822-47-247 % similar Sesamoside117479-87-544 % similar Cornuside131189-57-643 % similar Gardenoside24512-62-743 % similar Sylvestroside I71431-22-642 % similar Asperuloside14259-45-142 % similar

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

Same formula

Geniposidic acid27741-01-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook