Molecule ID: 16401574

IUPAC Name: [(1R,4S,6R,7R,11Z)-4-hydroxy-4-[(1R)-1-hydroxyethyl]-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] acetate

Description: The molecule is a pyrrolizine alkaloid that is onetine in which the hydroxy hydrogen has been replaced by an acetyl group. 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, an acetate ester and a diol. It derives from a onetine.

SMILES: CC(=O)O[C@@]1(C)C(=O)OC/C2=C/CN(C)CC[C@@H](OC(=O)[C@@](O)([C@@H](C)O)C[C@H]1C)C2=O

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

InChI: InChI=1S/C21H31NO9/c1-12-10-21(28,13(2)23)19(27)30-16-7-9-22(5)8-6-15(17(16)25)11-29-18(26)20(12,4)31-14(3)24/h6,12-13,16,23,28H,7-11H2,1-5H3/b15-6-/t12-,13-,16-,20-,21+/m1/s1

Molecular Properties:
- Polar Surface Area: 140.0 Ų
- LogP: 0.8