Molecule ID: 44583936

IUPAC Name: (1R,3S,5S,8E,12E,14R,15R)-14-hydroxy-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 found to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a cembrane diterpenoid, a gamma-lactone, an epoxide, a macrocycle, a secondary alcohol and a primary alcohol.

SMILES: C=C1C(=O)O[C@@H]2[C@@H]1C[C@@H]1O[C@]1(CO)CC/C=C(\C)CC/C=C(\C)[C@H]2O

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

InChI: InChI=1S/C20H28O5/c1-12-6-4-8-13(2)17(22)18-15(14(3)19(23)24-18)10-16-20(11-21,25-16)9-5-7-12/h7-8,15-18,21-22H,3-6,9-11H2,1-2H3/b12-7+,13-8+/t15-,16+,17-,18-,20+/m1/s1

Molecular Properties:
- Polar Surface Area: 79.3 Ų
- LogP: 1.5