chempirical

Nomilin

C28H34O9CAS 1063-77-0514.57 g/mol

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EpoxideEsterEtherKetoneLactone

Properties

Molecular formula
C28H34O9
Molar mass
514.57 g/mol
Exact mass
514.2203 Da
Melting point
278–279 °C (decomposes)
logP
3.69Crippen estimate
Polar surface area
121.6 Ų
H-bond donors / acceptors
0 / 9
Rotatable bonds
2
Stereocentres
S, R, R, R, S, S, S, R, Rin SMILES atom 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
1063-77-0
SMILES
CC(=O)O[C@H]1CC(=O)OC(C)(C)[C@@H]2CC(=O)[C@]3(C)[C@H](CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@]543)[C@@]12C
InChIKey
KPDOJFFZKAUIOE-WNGDLQANSA-N
InChI
InChI=1S/C28H34O9/c1-14(29)34-19-12-20(31)36-24(2,3)17-11-18(30)27(6)16(26(17,19)5)7-9-25(4)21(15-8-10-33-13-15)35-23(32)22-28(25,27)37-22/h8,10,13,16-17,19,21-22H,7,9,11-12H2,1-6H3/t16-,17+,19+,21+,22-,25+,26-,27+,28-/m1/s1

Weigh it out

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

Names and synonyms

6 names
  • NSC 297134
  • Oxireno[4,4a]-2-benzopyrano[6,5-g][2]benzoxepin-3,5,9(3aH,4bH,6H)-trione, 11-(acetyloxy)-1-(3-furanyl)decahydro-4b,7,7,11a,13a-pentamethyl-, (1S,3aS,4aR,4bR,6aR,11S,11aR,11bR,13aS)-
  • Oxireno[4,4a]-2-benzopyrano[6,5-g][2]benzoxepin-3,5,9(3aH,4bH,6H)-trione, 1-(3-furyl)decahydro-11-hydroxy-4b,7,7,11a,13a-pentamethyl-, acetate
  • Obacunoic acid, 1-(acetyloxy)-1,2-dihydro-, ε-lactone
  • (1S,3aS,4aR,4bR,6aR,11S,11aR,11bR,13aS)-11-(Acetyloxy)-1-(3-furanyl)decahydro-4b,7,7,11a,13a-pentamethyloxireno[4,4a]-2-benzopyrano[6,5-g][2]benzoxepin-3,5,9(3aH,4bH,6H)-trione
  • Oxireno[4,4a]-2-benzopyrano[6,5-g][2]benzoxepin-3,5,9(3aH,4bH,6H)-trione, 11-(acetyloxy)-1-(3-furanyl)decahydro-4b,7,7,11a,13a-pentamethyl-, [1S-(1α,3aα,4aS*,4bβ,6aα,11α,11aβ,11bα,13aα)]-

Work with Nomilin

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

Limonin1180-71-867 % similar Obacunone751-03-164 % similar Toosendanin58812-37-632 % similar Columbin546-97-431 % similar

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

Same formula

Schisantherin B58546-55-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook