Molecule ID: 16723568

IUPAC Name: [(1S,2S,4S,5R,7E,11E,14R,15R)-14-hydroxy-4,8,12-trimethyl-16-methylidene-17-oxo-3,18-dioxatricyclo[13.3.0.02,4]octadeca-7,11-dien-5-yl] acetate

Description: The molecule is a cembrane diterpenoid with cytotoxic activity isolated from the soft coral Lobophytum michaelae. It has a role as an antineoplastic agent and a coral metabolite. It is a gamma-lactone, an acetate ester, a cembrane diterpenoid, an epoxide, a macrocycle and a secondary alcohol.

SMILES: C=C1C(=O)O[C@H]2[C@H]1[C@H](O)C/C(C)=C/CC/C(C)=C/C[C@@H](OC(C)=O)[C@]1(C)O[C@@H]21

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

InChI: InChI=1S/C22H30O6/c1-12-7-6-8-13(2)11-16(24)18-14(3)21(25)27-19(18)20-22(5,28-20)17(10-9-12)26-15(4)23/h8-9,16-20,24H,3,6-7,10-11H2,1-2,4-5H3/b12-9+,13-8+/t16-,17-,18-,19+,20+,22+/m1/s1

Molecular Properties:
- Polar Surface Area: 85.4 Ų
- LogP: 2.3