Molecule ID: 11415826

IUPAC Name: (1R,2E,5E,7R,9R,12S,15S)-3,7,12,16,16-pentamethyl-8-oxatricyclo[13.1.0.07,9]hexadeca-2,5-diene-4,10-dione

Description: The molecule is a macrocyclic diterpenoid isolated from the soft coral Sinularia microclavata and has been shown to exhibit cytotoxic activities against tumor cell lines. It has a role as an antineoplastic agent and a coral metabolite. It is a diterpenoid, a macrocycle, an enone and an epoxide.

SMILES: C/C1=C\[C@@H]2[C@H](CC[C@H](C)CC(=O)[C@@H]3O[C@]3(C)/C=C/C1=O)C2(C)C

SELFIES: [C][/C][=C][\C@@H1][C@H1][Branch2][Ring1][O][C][C][C@H1][Branch1][C][C][C][C][=Branch1][C][=O][C@@H1][O][C@][Ring1][Ring1][Branch1][C][C][/C][=C][/C][Ring2][Ring1][C][=O][C][Ring2][Ring1][C][Branch1][C][C][C]

InChI: InChI=1S/C20H28O3/c1-12-6-7-14-15(19(14,3)4)11-13(2)16(21)8-9-20(5)18(23-20)17(22)10-12/h8-9,11-12,14-15,18H,6-7,10H2,1-5H3/b9-8+,13-11+/t12-,14-,15+,18-,20+/m0/s1

Molecular Properties:
- Polar Surface Area: 46.7 Ų
- LogP: 3.9