chempirical

Seneciphylline N-oxide

C18H23NO6CAS 38710-26-8349.38 g/mol

Open in Covalent MOL file
OON+O−OOHO
AlcoholAlkeneEsterLactoneQuaternary ammonium

Properties

Molecular formula
C18H23NO6
Molar mass
349.38 g/mol
Exact mass
349.1525 Da
logP
1.13Crippen estimate
Polar surface area
95.9 Ų
H-bond donors / acceptors
1 / 6
Rotatable bonds
0
Stereocentres
R, R, Rin SMILES atom order
Double bonds
ZE/Z, in SMILES order

Identifiers

CAS number
38710-26-8
SMILES
C=C1C/C(=C/C)C(=O)O[C@@H]2CC[N+]3([O-])CC=C(COC(=O)[C@]1(C)O)[C@H]23
InChIKey
COHUFMBRBUPZPA-TUSLHEEYSA-N
InChI
InChI=1S/C18H23NO6/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/h4-5,14-15,22H,2,6-10H2,1,3H3/b12-4-/t14-,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-6-methyl-5-methylene-, 12-oxide, (3Z,6R,14aR,14bR)-
  • Senecionan-11,16-dione, 13,19-didehydro-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-6-methyl-5-methylene-, 12-oxide, (3Z,6R,14aR,14bR)-[partial]-
  • Seneciphylline oxide
  • Seneciophylline N-oxide

Work with Seneciphylline 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

Acetylseneciphylline N-oxide123844-00-872 % similar Senecionine N-oxide13268-67-268 % similar Seneciphylline480-81-962 % similar Acetylseneciphylline90341-45-044 % similar Senecionine130-01-838 % similar

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

Elsewhere

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