chempirical

Cornuside

C24H30O14CAS 131189-57-6542.49 g/mol

Open in Covalent MOL file
OOOHOHOHHOOOOOOOHOHOH
AcetalAlcoholAlkeneEsterEtherPhenol

Properties

Molecular formula
C24H30O14
Molar mass
542.49 g/mol
Exact mass
542.1636 Da
logP
-1.00Crippen estimate
Polar surface area
221.9 Ų
H-bond donors / acceptors
7 / 14
Rotatable bonds
9

Identifiers

CAS number
131189-57-6
SMILES
C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CCOC(=O)c1cc(O)c(O)c(O)c1
InChIKey
SMTKSCGLXONVGL-UHFFFAOYSA-N
InChI
InChI=1S/C24H30O14/c1-3-11-12(4-5-35-21(32)10-6-14(26)17(28)15(27)7-10)13(22(33)34-2)9-36-23(11)38-24-20(31)19(30)18(29)16(8-25)37-24/h3,6-7,9,11-12,16,18-20,23-31H,1,4-5,8H2,2H3

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Names and synonyms

3 names
  • 2H-Pyran-5-carboxylic acid, 3-ethenyl-2-(β-D-glucopyranosyloxy)-3,4-dihydro-4-[2-[(3,4,5-trihydroxybenzoyl)oxy]ethyl]-, methyl ester, (2S,3R,4S)-
  • 2H-Pyran-5-carboxylic acid, 3-ethenyl-2-(β-D-glucopyranosyloxy)-3,4-dihydro-4-[2-[(3,4,5-trihydroxybenzoyl)oxy]ethyl]-, methyl ester, [2S-(2α,3β,4β)]-
  • Cornuside I

Work with Cornuside

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

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

Elsewhere

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