Molecule ID: 15120074

IUPAC Name: [(1R,4Z,7R,17R)-4-ethylidene-7-methyl-6-methylidene-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-en-7-yl] acetate

Description: The molecule is a pyrrolizine alkaloid that is seneciphylline in which the hydroxy hydrogen has been replaced by an acetyl group. It has a role as a Jacobaea metabolite. It is a macrocyclic lactone, an olefinic compound, an organic heterotricyclic compound, a pyrrolizine alkaloid and an acetate ester. It derives from a seneciphylline.

SMILES: C=C1C/C(=C/C)C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@]1(C)OC(C)=O)[C@H]23

SELFIES: [C][=C][C][/C][=Branch1][Ring1][=C][/C][C][=Branch1][C][=O][O][C@@H1][C][C][N][C][C][=C][Branch2][Ring1][Ring2][C][O][C][=Branch1][C][=O][C@][Ring2][Ring1][Ring2][Branch1][C][C][O][C][Branch1][C][C][=O][C@H1][Ring2][Ring1][C][Ring1][#C]

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

Molecular Properties:
- Polar Surface Area: 82.1 Ų
- LogP: 1.3