chempirical

Cerulenin

C12H17NO3CAS 17397-89-6223.27 g/mol

Open in Covalent MOL file
OOH2NO
AlkeneEpoxideEtherKetone

Properties

Molecular formula
C12H17NO3
Molar mass
223.27 g/mol
Exact mass
223.1208 Da
Melting point
93.5 °C
logP
2.16Crippen estimate
Polar surface area
73.7 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
7
Stereocentres
S, Rin SMILES atom order
Double bonds
E, EE/Z, in SMILES order

Identifiers

CAS number
17397-89-6
SMILES
C/C=C/C/C=C/CCC(=O)[C@H]1O[C@H]1C(=N)O
InChIKey
GVEZIHKRYBHEFX-NQQPLRFYSA-N
InChI
InChI=1S/C12H17NO3/c1-2-3-4-5-6-7-8-9(14)10-11(16-10)12(13)15/h2-3,5-6,10-11H,4,7-8H2,1H3,(H2,13,15)/b3-2+,6-5+/t10-,11-/m1/s1

Weigh it out

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

Names and synonyms

7 names
  • 2-Oxiranecarboxamide, 3-[(4E,7E)-1-oxo-4,7-nonadien-1-yl]-, (2R,3S)-
  • 7,10-Dodecadienamide, 2,3-epoxy-4-oxo-
  • Oxiranecarboxamide, 3-(1-oxo-4,7-nonadienyl)-, [2R-[2α,3α(4E,7E)]]-
  • Oxiranecarboxamide, 3-[(4E,7E)-1-oxo-4,7-nonadienyl]-, (2R,3S)-
  • (2R,3S)-3-[(4E,7E)-1-Oxo-4,7-nonadien-1-yl]-2-oxiranecarboxamide
  • Helicocerin
  • (+)-Cerulenin

Work with Cerulenin

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

4,7,10,13,16,19-Docosahexaenoic acid2091-24-934 % similar Docosahexaenoic acid6217-54-534 % similar Gamma-linolenic acid506-26-332 % similar Arachidonic acid506-32-132 % similar 11,14-Eicosadienoic acid2091-39-631 % similar 2-Arachidonoylglycerol53847-30-630 % similar Eicosapentaenoic acid10417-94-430 % similar

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

Same formula

Bufexamac2438-72-4

Elsewhere

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