Molecule ID: 56655568

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] tetradecanoate

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, an oxacycle and a tetradecanoate ester. It derives from a tetradecanoic acid.

SMILES: CCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@](C)(OC(C)=O)[C@@H]2O[C@H](C[C@]1(C)O)[C@@H]1[C@H]2[C@@H](C(C)C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]12CO2

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

InChI: InChI=1S/C40H66O11/c1-9-10-11-12-13-14-15-16-17-18-19-20-31(44)50-30-21-22-39(8,51-28(6)43)36-33-32(25(2)3)35(47-26(4)41)37(48-27(5)42)40(24-46-40)34(33)29(49-36)23-38(30,7)45/h25,29-30,32-37,45H,9-24H2,1-8H3/t29-,30+,32-,33-,34-,35+,36-,37+,38+,39-,40-/m1/s1

Molecular Properties:
- Polar Surface Area: 147.0 Ų
- LogP: 8.0