chempirical

Acetylseneciphylline N-oxide

C20H25NO7CAS 123844-00-8391.42 g/mol

Open in Covalent MOL file
OON+OOO−OO
AlkeneEsterLactoneQuaternary ammonium

Properties

Molecular formula
C20H25NO7
Molar mass
391.42 g/mol
Exact mass
391.1631 Da
logP
1.70Crippen estimate
Polar surface area
102.0 Ų
H-bond donors / acceptors
0 / 7
Rotatable bonds
1
Stereocentres
R, R, Rin SMILES atom order
Double bonds
ZE/Z, in SMILES order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
123844-00-8
SMILES
C/C=C\1/CC(=C)[C@@](C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(C)OC(=O)C
InChIKey
VUEKZTPMPCTKDK-NZQWTBGOSA-N
InChI
InChI=1S/C20H25NO7/c1-5-14-10-12(2)20(4,28-13(3)22)19(24)26-11-15-6-8-21(25)9-7-16(17(15)21)27-18(14)23/h5-6,16-17H,2,7-11H2,1,3-4H3/b14-5-/t16-,17-,20-,21?/m1/s1

Weigh it out

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

Work with Acetylseneciphylline 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-oxide38710-26-872 % similar Acetylseneciphylline90341-45-064 % similar Senecionine N-oxide13268-67-260 % similar Seneciphylline480-81-944 % similar Senecionine130-01-833 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook