chempirical

Brefeldin A

C16H24O4CAS 20350-15-6280.36 g/mol

Open in Covalent MOL file
OHOHOO
AlcoholAlkeneEsterLactone

Properties

Molecular formula
C16H24O4
Molar mass
280.36 g/mol
Exact mass
280.1675 Da
Melting point
190 °C
logP
1.96Crippen estimate
Polar surface area
66.8 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
0
Stereocentres
S, S, S, R, Rin SMILES atom order
Double bonds
E, EE/Z, in SMILES order

Identifiers

CAS number
20350-15-6
SMILES
C[C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@H](O)/C=C/C(=O)O1
InChIKey
KQNZDYYTLMIZCT-KQPMLPITSA-N
InChI
InChI=1S/C16H24O4/c1-11-5-3-2-4-6-12-9-13(17)10-14(12)15(18)7-8-16(19)20-11/h4,6-8,11-15,17-18H,2-3,5,9-10H2,1H3/b6-4+,8-7+/t11-,12+,13-,14+,15+/m0/s1

Weigh it out

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

Names and synonyms

16 names · show all
  • 4H-Cyclopent[f]oxacyclotridecin-4-one, 1,6,7,8,9,11a,12,13,14,14a-decahydro-1,13-dihydroxy-6-methyl-, (1R,2E,6S,10E,11aS,13S,14aR)-
  • 4H-Cyclopent[f]oxacyclotridecin-4-one, 1,6,7,8,9,11aβ,12,13,14,14aα-decahydro-1β,13α-dihydroxy-6β-methyl-
  • 4H-Cyclopent[f]oxacyclotridecin-4-one, 1,6,7,8,9,11a,12,13,14,14a-decahydro-1,13-dihydroxy-6-methyl-, [1R-(1R*,2E,6S*,10E,11aS*,13S*,14aR*)]-
  • (1R,2E,6S,10E,11aS,13S,14aR)-1,6,7,8,9,11a,12,13,14,14a-Decahydro-1,13-dihydroxy-6-methyl-4H-cyclopent[f]oxacyclotridecin-4-one
  • Ascotoxin
  • Cyanein
  • Decumbin
  • Cyanaein
  • Nectrolide
  • Synergisidin
  • (+)-Brefeldin A
  • Brefeldin
  • NSC 107456
  • NSC 244390
  • NSC 56310
  • NSC 89671

Work with Brefeldin 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

(±)-δ-Hexalactone823-22-333 % similar Gamma-valerolactone108-29-231 % similar

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

Elsewhere

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