Molecule ID: 54710693

IUPAC Name: 4-hexadecanoyl-3-hydroxy-1,2-dimethyl-2H-pyrrol-5-one

Description: The molecule is a member of the class of pyrrolidin-2-ones that is 1,5-dimethylpyrrolidine-2,4-dione substituted by a 1-hydroxyhexadecylidene moiety at position 3. Isolated from the marine sponge Melophlus sarasinorum and other species of genus Melophlus, it exhibits cytotoxicity against murine leukemia cell line. It has a role as a metabolite and an antineoplastic agent. It is an enol and a member of pyrrolidin-2-ones.

SMILES: CCCCCCCCCCCCCCCC(=O)C1=C(O)C(C)N(C)C1=O

SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][Branch1][C][C][N][Branch1][C][C][C][Ring1][Branch2][=O]

InChI: InChI=1S/C22H39NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(24)20-21(25)18(2)23(3)22(20)26/h18,25H,4-17H2,1-3H3

Molecular Properties:
- Polar Surface Area: 57.6 Ų
- LogP: 7.4