Molecule ID: 56655569

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] hexadecanoate

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. It derives from a hexadecanoic acid.

SMILES: CCCCCCCCCCCCCCCC(=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][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/C42H70O11/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-33(46)52-32-23-24-41(8,53-30(6)45)38-35-34(27(2)3)37(49-28(4)43)39(50-29(5)44)42(26-48-42)36(35)31(51-38)25-40(32,7)47/h27,31-32,34-39,47H,9-26H2,1-8H3/t31-,32+,34-,35-,36-,37+,38-,39+,40+,41-,42-/m1/s1

Molecular Properties:
- Polar Surface Area: 147.0 Ų
- LogP: 9.1