Molecule ID: 132282057

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

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 an enone, a macrocyclic lactone, an organic heterobicyclic compound, a pyrrolizine alkaloid, a tertiary amino compound and a triol.

SMILES: C[C@@H]1C[C@](O)([C@@H](C)O)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][C][O][Branch1][=Branch1][C@@H1][Branch1][C][C][O][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/C19H29NO8/c1-11-9-19(26,12(2)21)17(24)28-14-6-8-20(4)7-5-13(15(14)22)10-27-16(23)18(11,3)25/h5,11-12,14,21,25-26H,6-10H2,1-4H3/b13-5-/t11-,12-,14-,18-,19+/m1/s1

Molecular Properties:
- Polar Surface Area: 134.0 Ų
- LogP: 0.2