Molecule ID: 56655570

IUPAC Name: [(1R,2R,3R,4S,5S,6S,7S,8R,10S,11S,14R)-5,14-diacetyloxy-11-formyloxy-10-hydroxy-10,14-dimethyl-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, an epoxide, a eunicellin diterpenoid, a macrocycle, an oxacycle and a formate ester.

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=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][=Branch1][C@H1][C][C@][Branch1][C][C][Branch1][C][O][C@@H1][Branch1][Ring2][O][C][=O][C][C][C@@][Branch1][C][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Ring2][Ring1][Ring2][O][Ring2][Ring1][Ring1][C@][Branch1][Branch1][C][O][Ring1][Ring1][C@H1][Ring2][Ring1][=C][O][C][Branch1][C][C][=O]

InChI: InChI=1S/C27H40O11/c1-13(2)19-20-21(27(11-34-27)24(36-15(4)30)22(19)35-14(3)29)17-10-25(6,32)18(33-12-28)8-9-26(7,23(20)37-17)38-16(5)31/h12-13,17-24,32H,8-11H2,1-7H3/t17-,18+,19-,20-,21-,22+,23-,24+,25+,26-,27-/m1/s1

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