Molecule ID: 56834387

IUPAC Name: [(1R,2R,3R,4S,5S,6S,7S,8R,10S,11S,14R)-4,5,14-triacetyloxy-10-hydroxy-10,14-dimethyl-3-propan-2-ylspiro[15-oxatricyclo[6.6.1.02,7]pentadecane-6,2'-oxirane]-11-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, an epoxide, a eunicellin diterpenoid, a macrocycle and an oxacycle.

SMILES: CC(=O)O[C@H]1[C@H](C(C)C)[C@@H]2[C@@H]([C@H]3C[C@](C)(O)[C@@H](OC(C)=O)CC[C@@](C)(OC(C)=O)[C@@H]2O3)[C@]2(CO2)[C@H]1OC(C)=O

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

InChI: InChI=1S/C28H42O11/c1-13(2)20-21-22(28(12-34-28)25(37-16(5)31)23(20)36-15(4)30)18-11-26(7,33)19(35-14(3)29)9-10-27(8,24(21)38-18)39-17(6)32/h13,18-25,33H,9-12H2,1-8H3/t18-,19+,20-,21-,22-,23+,24-,25+,26+,27-,28-/m1/s1

Molecular Properties:
- Polar Surface Area: 147.0 Ų
- LogP: 1.8