Molecule ID: 122362136

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

Description: The molecule is a pyrrolizine alkaloid that is otosenine in which the hydroxy hydrogen has been replaced by an acetyl group.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, a pyrrolizine alkaloid, an organic heterobicyclic compound, a spiro-epoxide, a tertiary amino compound and an acetate ester. It derives from an otosenine.

SMILES: CC(=O)O[C@@]1(C)C(=O)OC/C2=C/CN(C)CC[C@@H](OC(=O)[C@@]3(C[C@H]1C)O[C@H]3C)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][Ring2][O][C][=Branch1][C][=O][C@@][Branch1][#Branch1][C][C@H1][Ring2][Ring1][Ring2][C][O][C@H1][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1][=O]

InChI: InChI=1S/C21H29NO8/c1-12-10-21(13(2)29-21)19(26)28-16-7-9-22(5)8-6-15(17(16)24)11-27-18(25)20(12,4)30-14(3)23/h6,12-13,16H,7-11H2,1-5H3/b15-6-/t12-,13+,16-,20-,21+/m1/s1

Molecular Properties:
- Polar Surface Area: 112.0 Ų
- LogP: 1.2