Molecule ID: 56655500

IUPAC Name: [(1R,2S,3S,4S,6R,7R,8R,9R,12S)-9-acetyloxy-12-hydroxy-9-methyl-13-methylidene-6-propan-2-ylspiro[15-oxatricyclo[6.6.1.02,7]pentadecane-3,2'-oxirane]-4-yl] acetate

Description: The molecule is an eunicellin diterpenoid isolated from the soft coral Klyxum molle. It has a role as an anti-inflammatory agent and a coral metabolite. It is an acetate ester, a eunicellin diterpenoid, a macrocycle, an oxacycle and an epoxide.

SMILES: C=C1C[C@H]2O[C@H]([C@H]3[C@@H]2[C@]2(CO2)[C@@H](OC(C)=O)C[C@@H]3C(C)C)[C@](C)(OC(C)=O)CC[C@@H]1O

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

InChI: InChI=1S/C24H36O7/c1-12(2)16-10-19(29-14(4)25)24(11-28-24)21-18-9-13(3)17(27)7-8-23(6,31-15(5)26)22(30-18)20(16)21/h12,16-22,27H,3,7-11H2,1-2,4-6H3/t16-,17+,18-,19+,20-,21-,22-,23-,24+/m1/s1

Molecular Properties:
- Polar Surface Area: 94.6 Ų
- LogP: 2.2