Molecule ID: 16723679

IUPAC Name: [(3aR,4R,6E,10E,13R,14R,15S,15aS)-4-acetyloxy-14,15-dihydroxy-6,10,14-trimethyl-3-methylidene-2-oxo-4,5,8,9,12,13,15,15a-octahydro-3aH-cyclotetradeca[b]furan-13-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 secondary alcohol, a cembrane diterpenoid, a macrocycle and a tertiary alcohol.

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

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

InChI: InChI=1S/C24H34O8/c1-13-8-7-9-14(2)12-18(30-16(4)25)20-15(3)23(28)32-21(20)22(27)24(6,29)19(11-10-13)31-17(5)26/h9-10,18-22,27,29H,3,7-8,11-12H2,1-2,4-6H3/b13-10+,14-9+/t18-,19-,20-,21+,22+,24+/m1/s1

Molecular Properties:
- Polar Surface Area: 119.0 Ų
- LogP: 1.8