Molecule ID: 16723678

IUPAC Name: [(3aR,4R,6E,9S,10E,13R,14S,15S,15aS)-4,13,15-triacetyloxy-14-hydroxy-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 and a tertiary 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]2OC(C)=O

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][C][Branch1][C][C][=O]

InChI: InChI=1S/C28H38O11/c1-14-9-11-21(35-17(4)29)15(2)10-12-23(37-19(6)31)28(8,34)26(38-20(7)32)25-24(16(3)27(33)39-25)22(13-14)36-18(5)30/h9-10,21-26,34H,3,11-13H2,1-2,4-8H3/b14-9+,15-10+/t21-,22+,23+,24+,25-,26-,28-/m0/s1

Molecular Properties:
- Polar Surface Area: 152.0 Ų
- LogP: 1.9