chempirical

Levistolide A

C24H28O4CAS 88182-33-6380.48 g/mol

Open in Covalent MOL file
OOOO
AlkeneEsterLactone

Properties

Molecular formula
C24H28O4
Molar mass
380.48 g/mol
Exact mass
380.1988 Da
Melting point
112–114 °C
logP
5.13Crippen estimate
Polar surface area
52.6 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
4
Stereocentres
S, S, S, Sin SMILES atom order

Identifiers

CAS number
88182-33-6
SMILES
CCC/C=C1OC(=O)C2=C1CC[C@H]1[C@H]3C=C4C(=O)O/C(=CCCC)[C@@]4(CC3)[C@@H]21
InChIKey
UBBRXVRQZJSDAK-ZJHGLIIDSA-N
InChI
InChI=1S/C24H28O4/c1-3-5-7-18-16-10-9-15-14-11-12-24(21(15)20(16)23(26)27-18)17(13-14)22(25)28-19(24)8-6-4-2/h7-8,13-15,21H,3-6,9-12H2,1-2H3/b18-7-,19-8-/t14-,15+,21-,24+/m1/s1

Weigh it out

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

Names and synonyms

7 names
  • 1H-5,10c-Ethanonaphtho[1,2-c:7,8-c′]difuran-3,10-dione, 1,8-dibutylidene-5,5a,6,7,8,10b-hexahydro-, (1Z,5S,5aS,8Z,10bS,10cS)-
  • 1H-5,10c-Ethanonaphtho[1,2-c:7,8-c′]difuran-3,10-dione, 1,8-dibutylidene-5,5a,6,7,8,10b-hexahydro-, [5S-(1Z,5α,5aα,8Z,10bα,10cα)]-
  • (1Z,5S,5aS,8Z,10bS,10cS)-1,8-Dibutylidene-5,5a,6,7,8,10b-hexahydro-1H-5,10c-ethanonaphtho[1,2-c:7,8-c′]difuran-3,10-dione
  • Diligustilide
  • (Z,Z)-Diligustilide
  • Z,Z′-6,6′,7,3′a-Diligustilide
  • Levistolid A

Work with Levistolide 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

Similar compounds

Senkyunolide I94596-28-847 % similar Ligustilide4431-01-037 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook