chempirical

Acetylseneciphylline

C20H25NO6CAS 90341-45-0375.42 g/mol

Open in Covalent MOL file
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AlkeneEsterLactoneTertiary amine

Properties

Molecular formula
C20H25NO6
Molar mass
375.42 g/mol
Exact mass
375.1682 Da
logP
1.68Crippen estimate
Polar surface area
82.1 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
90341-45-0
SMILES
C=C1C/C(=C/C)C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@]1(C)OC(C)=O)[C@H]23
InChIKey
CTCKXBIRQMSUIU-BYVYPXNKSA-N
InChI
InChI=1S/C20H25NO6/c1-5-14-10-12(2)20(4,27-13(3)22)19(24)25-11-15-6-8-21-9-7-16(17(15)21)26-18(14)23/h5-6,16-17H,2,7-11H2,1,3-4H3/b14-5-/t16-,17-,20-/m1/s1

Weigh it out

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

Names and synonyms

6 names
  • [1,6]Dioxacyclododecino[2,3,4-gh]pyrrolizine-2,7-dione, 6-(acetyloxy)-3-ethylidene-3,4,5,6,9,11,13,14,14a,14b-decahydro-6-methyl-5-methylene-, (3Z,6R,14aR,14bR)-
  • Senecionan-11,16-dione, 12-(acetyloxy)-13,19-didehydro-
  • (3Z,6R,14aR,14bR)-6-(Acetyloxy)-3-ethylidene-3,4,5,6,9,11,13,14,14a,14b-decahydro-6-methyl-5-methylene[1,6]dioxacyclododecino[2,3,4-gh]pyrrolizine-2,7-dione
  • Seneciphylline acetate
  • O-Acetylseneciphylline
  • Seneciphyllinine

Work with Acetylseneciphylline

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

Seneciphylline480-81-971 % similar Acetylseneciphylline N-oxide123844-00-864 % similar Senecionine130-01-857 % similar Seneciphylline N-oxide38710-26-844 % similar Monocrotaline315-22-042 % similar Senecionine N-oxide13268-67-234 % similar

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

Same formula

S-(+)-Ketoprofen trometamol156604-79-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook