Molecule ID: 56655567

IUPAC Name: [(1R,2R,3R,4S,5S,6S,7S,8R,11S,14R)-5,14-diacetyloxy-11-hydroxy-14-methyl-10-methylidene-3-propan-2-ylspiro[15-oxatricyclo[6.6.1.02,7]pentadecane-6,2'-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](C(C)C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]4(CO4)[C@@H]32)[C@](C)(OC(C)=O)CC[C@@H]1O

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

InChI: InChI=1S/C26H38O9/c1-12(2)19-20-21(26(11-31-26)24(33-15(5)28)22(19)32-14(4)27)18-10-13(3)17(30)8-9-25(7,23(20)34-18)35-16(6)29/h12,17-24,30H,3,8-11H2,1-2,4-7H3/t17-,18+,19+,20+,21+,22-,23+,24-,25+,26+/m0/s1

Molecular Properties:
- Polar Surface Area: 121.0 Ų
- LogP: 1.8