chempirical

Senecionine

C18H25NO5CAS 130-01-8335.40 g/mol

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AlcoholAlkeneEsterLactoneTertiary amine

Properties

Molecular formula
C18H25NO5
Molar mass
335.40 g/mol
Exact mass
335.1733 Da
Density
1.27 g/mL
Melting point
236 °C
logP
1.19Crippen estimate
Polar surface area
76.1 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
130-01-8
SMILES
C/C=C1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23
InChIKey
HKODIGSRFALUTA-JTLQZVBZSA-N
InChI
InChI=1S/C18H25NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18-/m1/s1

Weigh it out

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

Names and synonyms

8 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-, (3Z,5R,6R,14aR,14bR)-
  • Senecionan-11,16-dione, 12-hydroxy-
  • (3Z,5R,6R,14aR,14bR)-3-Ethylidene-3,4,5,6,9,11,13,14,14a,14b-decahydro-6-hydroxy-5,6-dimethyl[1,6]dioxacyclododecino[2,3,4-gh]pyrrolizine-2,7-dione
  • Aureine
  • Senecionin
  • (-)-Senecionine
  • [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-, [5R-(3Z,5R*,6R*,14aR*,14bR*)]-
  • NSC 89935

Work with Senecionine

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

Seneciphylline480-81-965 % similar Senecionine N-oxide13268-67-260 % similar Acetylseneciphylline90341-45-057 % similar Monocrotaline315-22-051 % similar Seneciphylline N-oxide38710-26-838 % similar Acetylseneciphylline N-oxide123844-00-833 % similar

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

Same formula

1,1-Dimethylethyl (3R,4S)-3-(1-ethoxyethoxy)-2-oxo-4-phenyl-1-azetidinecarboxylate201856-57-7

Elsewhere

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