Molecule ID: 44584504

IUPAC Name: [(Z)-[(1S,5E,8S,11R)-6-methyl-11-[(2S)-6-methylhept-5-en-2-yl]-10-oxo-9-oxabicyclo[6.2.1]undec-5-en-2-ylidene]methyl] acetate

Description: The molecule is a diterpenoid isolated from the brown alga Dilophus ligulatus and has been shown to exhibit cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a diterpenoid, a gamma-lactone, a bridged compound and an acetate ester.

SMILES: CC(=O)O/C=C1/CC/C=C(\C)C[C@@H]2OC(=O)[C@H]1[C@H]2[C@@H](C)CCC=C(C)C

SELFIES: [C][C][=Branch1][C][=O][O][/C][=C][/C][C][/C][=C][Branch1][C][\C][C][C@@H1][O][C][=Branch1][C][=O][C@H1][Ring1][N][C@H1][Ring1][=Branch1][C@@H1][Branch1][C][C][C][C][C][=C][Branch1][C][C][C]

InChI: InChI=1S/C22H32O4/c1-14(2)8-6-10-16(4)20-19-12-15(3)9-7-11-18(13-25-17(5)23)21(20)22(24)26-19/h8-9,13,16,19-21H,6-7,10-12H2,1-5H3/b15-9+,18-13-/t16-,19-,20-,21+/m0/s1

Molecular Properties:
- Polar Surface Area: 52.6 Ų
- LogP: 4.6