Molecule ID: 25156430

IUPAC Name: (3aR,5E,9E,12S,13E,15aS)-12-hydroxy-6,10,14-trimethyl-3-methylidene-3a,4,7,8,11,12,15,15a-octahydrocyclotetradeca[b]furan-2-one

Description: The molecule is a cembrane diterpenoid isolated from the soft coral Lobophytum crassum and shown to have anti-inflammatory and antineoplastic activity. It has a role as an anti-inflammatory agent, an antineoplastic agent and a coral metabolite. It is a cembrane diterpenoid, a gamma-lactone and a secondary alcohol.

SMILES: C=C1C(=O)O[C@H]2C/C(C)=C/[C@@H](O)C/C(C)=C/CC/C(C)=C/C[C@H]12

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

InChI: InChI=1S/C20H28O3/c1-13-6-5-7-14(2)10-17(21)11-15(3)12-19-18(9-8-13)16(4)20(22)23-19/h7-8,11,17-19,21H,4-6,9-10,12H2,1-3H3/b13-8+,14-7+,15-11+/t17-,18+,19-/m0/s1

Molecular Properties:
- Polar Surface Area: 46.5 Ų
- LogP: 3.2