Molecule ID: 16723677

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

SMILES: C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(C)=O)C/C(C)=C/C[C@H](OC(C)=O)/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@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][/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][=C][O]

InChI: InChI=1S/C26H36O10/c1-13-8-10-19(33-16(4)27)14(2)9-11-21(35-18(6)29)26(7,32)24(30)23-22(15(3)25(31)36-23)20(12-13)34-17(5)28/h8-9,19-24,30,32H,3,10-12H2,1-2,4-7H3/b13-8+,14-9+/t19-,20+,21+,22+,23-,24-,26-/m0/s1

Molecular Properties:
- Polar Surface Area: 146.0 Ų
- LogP: 1.3