chempirical

Cinobufagin

C26H34O6CAS 470-37-1442.55 g/mol

Open in Covalent MOL file
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AlcoholEpoxideEsterEther

Properties

Molecular formula
C26H34O6
Molar mass
442.55 g/mol
Exact mass
442.2355 Da
Density
1.26 g/mL
Melting point
222–223 °C
logP
3.80Crippen estimate
Polar surface area
89.3 Ų
H-bond donors / acceptors
1 / 6
Rotatable bonds
2
Stereocentres
R, R, S, R, R, S, S, S, R, Rin SMILES atom order

Identifiers

CAS number
470-37-1
SMILES
CC(=O)O[C@H]1[C@H]2O[C@]23[C@@H]2CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]2CC[C@]3(C)[C@H]1c1ccc(=O)oc1
InChIKey
SCULJPGYOQQXTK-OLRINKBESA-N
InChI
InChI=1S/C26H34O6/c1-14(27)31-22-21(15-4-7-20(29)30-13-15)25(3)11-9-18-19(26(25)23(22)32-26)6-5-16-12-17(28)8-10-24(16,18)2/h4,7,13,16-19,21-23,28H,5-6,8-12H2,1-3H3/t16-,17+,18+,19-,21+,22-,23-,24+,25-,26-/m1/s1

Weigh it out

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

Names and synonyms

8 names
  • Bufa-20,22-dienolide, 16-(acetyloxy)-14,15-epoxy-3-hydroxy-, (3β,5β,15β,16β)-
  • 5β-Bufa-20,22-dienolide, 14,15β-epoxy-3β,16β-dihydroxy-, 16-acetate
  • 14,15-Epoxy-14H-cyclopenta[a]phenanthrene, bufa-20,22-dienolide deriv.
  • (3β,5β,15β,16β)-16-(Acetyloxy)-14,15-epoxy-3-hydroxybufa-20,22-dienolide
  • Cinobufagine
  • NSC 90325
  • Cinobufagenin
  • Cinobufogenin

Work with Cinobufagin

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

Bufotalin471-95-473 % similar Resibufogenin465-39-464 % similar Bufalin465-21-457 % similar Gamabufotalin465-11-247 % similar Arenobufagin464-74-447 % similar Digitoxigenin143-62-440 % similar Telocinobufagin472-26-437 % similar 3α-Hydroxy-5α-pregnan-20-one516-54-137 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia