chempirical

Senecionine N-oxide

C18H25NO6CAS 13268-67-2351.40 g/mol

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HOOON+O−OO
AlcoholAlkeneEsterLactoneQuaternary ammonium

Properties

Molecular formula
C18H25NO6
Molar mass
351.40 g/mol
Exact mass
351.1682 Da
logP
1.21Crippen estimate
Polar surface area
95.9 Ų
H-bond donors / acceptors
1 / 6
Rotatable bonds
0
Stereocentres
R, R, R, Rin SMILES atom order
Double bonds
ZE/Z, in SMILES order

Identifiers

CAS number
13268-67-2
SMILES
C/C=C1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC1=O)[C@@H]23
InChIKey
PLGBHVNNYDZWGZ-GPUZEBNTSA-N
InChI
InChI=1S/C18H25NO6/c1-4-12-9-11(2)18(3,22)17(21)24-10-13-5-7-19(23)8-6-14(15(13)19)25-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18-,19?/m1/s1

Weigh it out

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

Names and synonyms

5 names
  • [1,6]Dioxacyclododecino[2,3,4-gh]pyrrolizine-2,7-dione, 3-ethylidene-3,4,5,6,9,11,13,14,14a,14b-decahydro-6-hydroxy-5,6-dimethyl-, 12-oxide, (3Z,5R,6R,14aR,14bR)-
  • Senecionan-11,16-dione, 12-hydroxy-, 4-oxide
  • [1,6]Dioxacyclododecino[2,3,4-gh]pyrrolizine-2,7-dione, 3-ethylidene-3,4,5,6,9,11,13,14,14a,14b-decahydro-6-hydroxy-5,6-dimethyl-, 12-oxide, (3Z,5R,6R,14aR,14bR)-[partial]-
  • Senecionine oxide
  • NSC 106677

Work with Senecionine N-oxide

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

Seneciphylline N-oxide38710-26-868 % similar Acetylseneciphylline N-oxide123844-00-860 % similar Senecionine130-01-860 % similar Seneciphylline480-81-939 % similar Acetylseneciphylline90341-45-034 % similar

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

Elsewhere

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