chempirical

Barlerin

C19H28O12CAS 57420-46-9448.42 g/mol

Open in Covalent MOL file
OOOOOOHOHOHOHHOOO
AcetalAlcoholAlkeneEsterEther

Properties

Molecular formula
C19H28O12
Molar mass
448.42 g/mol
Exact mass
448.1581 Da
logP
-2.47Crippen estimate
Polar surface area
181.4 Ų
H-bond donors / acceptors
5 / 12
Rotatable bonds
5
Stereocentres
S, S, R, S, S, R, S, S, R, Sin 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
57420-46-9
SMILES
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1[C@H](O)C[C@]2(C)OC(C)=O
InChIKey
ARFRZOLTIRQFCI-NGQYDJQZSA-N
InChI
InChI=1S/C19H28O12/c1-7(21)31-19(2)4-9(22)11-8(16(26)27-3)6-28-17(12(11)19)30-18-15(25)14(24)13(23)10(5-20)29-18/h6,9-15,17-18,20,22-25H,4-5H2,1-3H3/t9-,10-,11+,12-,13-,14+,15-,17+,18+,19+/m1/s1

Weigh it out

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

Names and synonyms

6 names
  • Cyclopenta[c]pyran-4-carboxylic acid, 7-(acetyloxy)-1-(β-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-5-hydroxy-7-methyl-, methyl ester, (1S,4aS,5R,7S,7aS)-
  • Cyclopenta[c]pyran-4-carboxylic acid, 7-(acetyloxy)-1-(β-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-5-hydroxy-7-methyl-, methyl ester, [1S-(1α,4aα,5α,7α,7aα)]-
  • Umbroside
  • 8-O-Acetylshanzhiside methyl ester
  • 8-Acetylshanzhiside methyl ester
  • 8-Acetylshanziside methyl ester

Work with Barlerin

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

Shanzhiside methyl ester64421-28-972 % similar Gardenoside24512-62-755 % similar Feretoside27530-67-255 % similar Deacetyl asperulosidic acid methyl ester52613-28-255 % similar Loganin18524-94-254 % similar Geniposide24512-63-853 % similar Morroniside25406-64-852 % similar 8-O-Acetylharpagide6926-14-351 % similar

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

Elsewhere

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