chempirical

Obacunone

C26H30O7CAS 751-03-1454.52 g/mol

Open in Covalent MOL file
OOOOOOO
AlkeneEpoxideEsterEtherKetoneLactone

Properties

Molecular formula
C26H30O7
Molar mass
454.52 g/mol
Exact mass
454.1992 Da
Melting point
130–229 °C
logP
3.92Crippen estimate
Polar surface area
95.3 Ų
H-bond donors / acceptors
0 / 7
Rotatable bonds
1
Stereocentres
R, R, S, S, S, R, R, Rin SMILES atom order

Identifiers

CAS number
751-03-1
SMILES
CC1(C)OC(=O)C=C[C@]2(C)[C@H]3CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@]54[C@]3(C)C(=O)C[C@@H]12
InChIKey
MAYJEFRPIKEYBL-OASIGRBWSA-N
InChI
InChI=1S/C26H30O7/c1-22(2)16-12-17(27)25(5)15(23(16,3)9-7-18(28)32-22)6-10-24(4)19(14-8-11-30-13-14)31-21(29)20-26(24,25)33-20/h7-9,11,13,15-16,19-20H,6,10,12H2,1-5H3/t15-,16+,19+,20-,23-,24+,25+,26-/m1/s1

Weigh it out

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

Names and synonyms

10 names
  • Oxireno[4,4a]-2-benzopyrano[6,5-g][2]benzoxepin-3,5,9(3aH,4bH,6H)-trione, 1-(3-furanyl)-1,6a,7,11a,11b,12,13,13a-octahydro-4b,7,7,11a,13a-pentamethyl-, (1S,3aS,4aR,4bR,6aR,11aR,11bR,13aS)-
  • Oxireno[4,4a]-2-benzopyrano[6,5-g][2]benzoxepin-3,5,9(3aαH,4bH,6H)-trione, 1α-(3-furyl)-1,6aα,7,11a,11bα,12,13,13a-octahydro-4bβ,7,7,11aβ,13aα-pentamethyl-
  • Obacunoic acid, ε-lactone
  • (1S,3aS,4aR,4bR,6aR,11aR,11bR,13aS)-1-(3-Furanyl)-1,6a,7,11a,11b,12,13,13a-octahydro-4b,7,7,11a,13a-pentamethyloxireno[4,4a]-2-benzopyrano[6,5-g][2]benzoxepin-3,5,9(3aH,4bH,6H)-trione
  • Tricoccin S3
  • Oxireno[4,4a]-2-benzopyrano[6,5-g][2]benzoxepin-3,5,9(3aH,4bH,6H)-trione, 1-(3-furanyl)-1,6a,7,11a,11b,12,13,13a-octahydro-4b,7,7,11a,13a-pentamethyl-, [1S-(1α,3aα,4aS*,4bβ,6aα,11aβ,11bα,13aα)]-
  • [1S-(1α,3Aα,4aS*,4bβ,6aα,11aβ,11bα,13aα)]-1-(3-Furanyl)-1,6a,7,11a,11b,12,13,13a-octahydro-4b,7,7,11a,13a-pentamethyloxireno[4,4a]-2-benzopyrano[6,5-g][2]benzoxepin-3,5,9(3aH,4bH,6H)-trione
  • Obacunoic acid 3,4-lactone
  • 14,15:21,23-Diepoxy-4,4,8-trimethyl-A,D-dihomo-24-nor-4,17-dioxachola-1,20,22-triene-3,7,16-trione
  • Obakunone

Work with Obacunone

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

Nomilin1063-77-064 % similar Limonin1180-71-862 % similar Columbin546-97-435 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook