Molecule ID: 70697773

IUPAC Name: methyl (E)-2-[(1S)-1-hydroxy-2-oxopropyl]tridec-2-enoate

Description: The molecule is an enoate ester obtained by the formal condensation (2E)-2-[(1S)-1-hydroxy-2-oxopropyl]tridec-2-enoic acid with methanol. Isolated from Lindera aggregata, it exhibits apoptotic activity against human hepatoma hep G2 cells. It has a role as a metabolite and an antineoplastic agent. It is an enoate ester, a ketone, a secondary alcohol and a secondary alpha-hydroxy ketone.

SMILES: CCCCCCCCCC/C=C(/C(=O)OC)[C@H](O)C(C)=O

SELFIES: [C][C][C][C][C][C][C][C][C][C][/C][=C][Branch1][#Branch1][/C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C][Branch1][C][C][=O]

InChI: InChI=1S/C17H30O4/c1-4-5-6-7-8-9-10-11-12-13-15(17(20)21-3)16(19)14(2)18/h13,16,19H,4-12H2,1-3H3/b15-13+/t16-/m1/s1

Molecular Properties:
- Polar Surface Area: 63.6 Ų
- LogP: 4.8