Molecule ID: 126455859

IUPAC Name: (1R,5R,6R,7R,17R)-7-hydroxy-5,6,7-trimethyl-4-methylidene-14-oxido-2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione

Description: The molecule is a pyrrolizine alkaloid that is produced by a hybrid species of Jacobaea. It has a role as a Jacobaea metabolite. It is a pyrrolizine alkaloid, a tertiary amine oxide, a tertiary alcohol, a macrocyclic lactone, an olefinic compound and an organic heterotricyclic compound. It derives from a Senecivernine.

SMILES: C=C1C(=O)O[C@@H]2CC[N+]3([O-])CC=C(COC(=O)[C@](C)(O)[C@H](C)[C@H]1C)[C@H]23

SELFIES: [C][=C][C][=Branch1][C][=O][O][C@@H1][C][C][N+1][Branch1][C][O-1][C][C][=C][Branch2][Ring1][#Branch1][C][O][C][=Branch1][C][=O][C@][Branch1][C][C][Branch1][C][O][C@H1][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C@H1][Ring2][Ring1][Ring2][Ring1][P]

InChI: InChI=1S/C18H25NO6/c1-10-11(2)16(20)25-14-6-8-19(23)7-5-13(15(14)19)9-24-17(21)18(4,22)12(10)3/h5,10,12,14-15,22H,2,6-9H2,1,3-4H3/t10-,12+,14+,15+,18+,19?/m0/s1

Molecular Properties:
- Polar Surface Area: 90.9 Ų
- LogP: 0.6