Molecule ID: 44583937

IUPAC Name: (1R,3S,5S,8E,12E,15S)-5-(hydroxymethyl)-9,13-dimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one

Description: The molecule is a cembrane diterpenoid isolated from Sinularia gibberosa and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a gamma-lactone, a cembrane diterpenoid, an epoxide, a macrocycle and a primary alcohol.

SMILES: C=C1C(=O)O[C@H]2C/C(C)=C/CC/C(C)=C/CC[C@@]3(CO)O[C@H]3C[C@H]12

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

InChI: InChI=1S/C20H28O4/c1-13-6-4-7-14(2)10-17-16(15(3)19(22)23-17)11-18-20(12-21,24-18)9-5-8-13/h7-8,16-18,21H,3-6,9-12H2,1-2H3/b13-8+,14-7+/t16-,17+,18+,20+/m1/s1

Molecular Properties:
- Polar Surface Area: 59.1 Ų
- LogP: 2.6