Molecule ID: 132282055

IUPAC Name: [(5R,7S,9Z,12R,18R)-9-ethylidene-5-methyl-4,10-dioxo-3,6,11-trioxa-15-azatetracyclo[10.5.1.05,7.015,18]octadec-1(17)-en-7-yl]methyl acetate

Description: The molecule is a pyrrolizine alkaloid that is erucifoline in which the primary hydroxy hydrogen has been replaced by an acetyl group.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

SMILES: C/C=C1/C[C@@]2(COC(C)=O)O[C@@]2(C)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23

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

InChI: InChI=1S/C20H25NO7/c1-4-13-9-20(11-26-12(2)22)19(3,28-20)18(24)25-10-14-5-7-21-8-6-15(16(14)21)27-17(13)23/h4-5,15-16H,6-11H2,1-3H3/b13-4-/t15-,16-,19+,20+/m1/s1

Molecular Properties:
- Polar Surface Area: 94.7 Ų
- LogP: 0.4