chempirical

Parthenolide

C15H20O3CAS 20554-84-1248.32 g/mol

Open in Covalent MOL file
OOO
AlkeneEpoxideEsterEtherLactone

Properties

Molecular formula
C15H20O3
Molar mass
248.32 g/mol
Exact mass
248.1412 Da
Melting point
115–116 °C
logP
2.76Crippen estimate
Polar surface area
38.8 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
0
Stereocentres
S, R, R, Sin SMILES atom order

Identifiers

CAS number
20554-84-1
SMILES
C=C1C(=O)O[C@@H]2[C@H]3O[C@]3(C)CC/C=C(C)CC[C@@H]12
InChIKey
KTEXNACQROZXEV-PVLRGYAZSA-N
InChI
InChI=1S/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3/b9-5+/t11-,12-,13+,15+/m0/s1

Weigh it out

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

Names and synonyms

4 names
  • Oxireno[9,10]cyclodeca[1,2-b]furan-9(1aH)-one, 2,3,6,7,7a,8,10a,10b-octahydro-1a,5-dimethyl-8-methylene-, (1aR,4E,7aS,10aS,10bR)-
  • Germacra-1(10),11(13)-dien-12-oic acid, 4,5α-epoxy-6β-hydroxy-, γ-lactone
  • (1aR,4E,7aS,10aS,10bR)-2,3,6,7,7a,8,10a,10b-Octahydro-1a,5-dimethyl-8-methyleneoxireno[9,10]cyclodeca[1,2-b]furan-9(1aH)-one
  • (-)-Parthenolide

Work with Parthenolide

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

Costunolide553-21-954 % similar Arglabin84692-91-143 % similar (-)-Dehydrocostus lactone477-43-041 % similar (+)-Isoalantolactone470-17-734 % similar Caryophyllene87-44-534 % similar Bisabolol23089-26-133 % similar Bisabolol515-69-533 % similar Geranyllinalool1113-21-932 % similar

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

Same formula

Ethyl 3-(4-tert-butylphenyl)-3-oxopropanoate101498-88-8 Methyl α-cyclohexyl-α-hydroxybenzeneacetate10399-13-0 Amiloxate71617-10-2 Atractylenolide iii73030-71-4

Elsewhere

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