chempirical

Asperuloside

C18H22O11CAS 14259-45-1414.36 g/mol

Open in Covalent MOL file
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AcetalAlcoholAlkeneEsterEtherLactone

Properties

Molecular formula
C18H22O11
Molar mass
414.36 g/mol
Exact mass
414.1162 Da
Melting point
131.5 °C
logP
-2.30Crippen estimate
Polar surface area
161.2 Ų
H-bond donors / acceptors
4 / 11
Rotatable bonds
5
Stereocentres
S, S, S, R, S, S, R, S, Sin SMILES atom order

Hazards

Warning
Irritant (GHS07)

Aggregated from 39 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P317, P330, P501

Identifiers

CAS number
14259-45-1
SMILES
CC(=O)OCC1=C[C@@H]2OC(=O)C3=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]1[C@@H]32
InChIKey
IBIPGYWNOBGEMH-DILZHRMZSA-N
InChI
InChI=1S/C18H22O11/c1-6(20)25-4-7-2-9-12-8(16(24)27-9)5-26-17(11(7)12)29-18-15(23)14(22)13(21)10(3-19)28-18/h2,5,9-15,17-19,21-23H,3-4H2,1H3/t9-,10+,11+,12-,13+,14-,15+,17-,18-/m0/s1

Weigh it out

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

Names and synonyms

4 names
  • 1H-2,6-Dioxacyclopent[cd]inden-1-one, 4-[(acetyloxy)methyl]-5-(β-D-glucopyranosyloxy)-2a,4a,5,7b-tetrahydro-, (2aS,4aS,5S,7bS)-
  • 1H-2,6-Dioxacyclopent[cd]inden-1-one, 4-[(acetyloxy)methyl]-5-(β-D-glucopyranosyloxy)-2a,4a,5,7b-tetrahydro-, [2aS-(2aα,4aα,5α,7bα)]-
  • Cyclopenta[c]pyran-4-carboxylic acid, 1α-(β-D-glucosyloxy)-1,4aα,5,7aα-tetrahydro-5β-hydroxy-7-(hydroxymethyl)-, γ-lactone, 7-acetate
  • (2aS,4aS,5S,7bS)-4-[(Acetyloxy)methyl]-5-(β-D-glucopyranosyloxy)-2a,4a,5,7b-tetrahydro-1H-2,6-dioxacyclopent[cd]inden-1-one

Work with Asperuloside

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

Feretoside27530-67-255 % similar Deacetyl asperulosidic acid methyl ester52613-28-255 % similar Barlerin57420-46-951 % similar Geniposide24512-63-849 % similar Shanzhiside methyl ester64421-28-948 % similar (-)-Sweroside14215-86-246 % similar Genipin gentiobioside29307-60-645 % similar Gardenoside24512-62-745 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook