chempirical

Eupalinolide A

C24H30O9CAS 877822-41-8462.50 g/mol

Open in Covalent MOL file
OOOOOOOHOO
AlcoholAlkeneEsterLactone

Properties

Molecular formula
C24H30O9
Molar mass
462.50 g/mol
Exact mass
462.1890 Da
logP
2.10Crippen estimate
Polar surface area
125.4 Ų
H-bond donors / acceptors
1 / 9
Rotatable bonds
6
Stereocentres
R, R, R, Sin SMILES atom order
Double bonds
E, Z, EE/Z, in SMILES 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
877822-41-8
SMILES
C/C/1=C\[C@@H]2[C@@H]([C@@H](C/C(=C/C[C@@H]1OC(=O)C)/COC(=O)C)OC(=O)/C(=C/CO)/C)C(=C)C(=O)O2
InChIKey
HPWMABTYJYZFLK-FHEQDPKSSA-N
InChI
InChI=1S/C24H30O9/c1-13(8-9-25)23(28)32-21-11-18(12-30-16(4)26)6-7-19(31-17(5)27)14(2)10-20-22(21)15(3)24(29)33-20/h6,8,10,19-22,25H,3,7,9,11-12H2,1-2,4-5H3/b13-8+,14-10+,18-6-/t19-,20+,21+,22-/m0/s1

Weigh it out

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

Work with Eupalinolide A

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Eupalinolide B877822-40-7Stereo not defined

Similar compounds

Deoxyelephantopin29307-03-736 % similar Asperuloside14259-45-136 % similar Cynaropicrin35730-78-030 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook