Molecule ID: 6438142

IUPAC Name: (1R,3'S,4S,6R,7R,11Z)-7-hydroxy-3',6,7,14-tetramethylspiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-3,8,17-trione

Description: The molecule is a pyrrolizine alkaloid that is produced by several Jacobaea and Senecio species. It has a role as a Jacobaea metabolite. It is a macrocyclic lactone, a tertiary amino compound, a tertiary alcohol, a pyrrolizine alkaloid, an organic heterobicyclic compound, a spiro-epoxide and an enone.

SMILES: C[C@@H]1C[C@@]2(O[C@H]2C)C(=O)O[C@@H]2CCN(C)C/C=C(/COC(=O)[C@]1(C)O)C2=O

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

InChI: InChI=1S/C19H27NO7/c1-11-9-19(12(2)27-19)17(23)26-14-6-8-20(4)7-5-13(15(14)21)10-25-16(22)18(11,3)24/h5,11-12,14,24H,6-10H2,1-4H3/b13-5-/t11-,12+,14-,18-,19+/m1/s1

Molecular Properties:
- Polar Surface Area: 106.0 Ų
- LogP: 0.6