Molecule ID: 49852369

IUPAC Name: 1-[(1R,3S,4'S,5R,6S,8R,9S,10S,11S,13R,14S,15S)-4',5,10-trihydroxy-9,14,15-trimethylspiro[2,7,12-trioxatricyclo[9.4.0.03,8]pentadecane-13,2'-oxolane]-6-yl]propan-2-one

Description: The molecule is a polycyclic ether comprising a central oxepine ring flanked by two fused tetrahydropyran rings together with a spiro-fused tetrahydrofuran ring. Corresponds to the JKLM ring fragment and epitope of ciguatoxin. It has a role as an epitope.

SMILES: CC(=O)C[C@@H]1O[C@@H]2[C@@H](C)[C@H](O)[C@@H]3O[C@]4(C[C@H](O)CO4)[C@@H](C)[C@H](C)[C@H]3O[C@H]2C[C@H]1O

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

InChI: InChI=1S/C21H34O8/c1-9(22)5-15-14(24)6-16-18(27-15)11(3)17(25)20-19(28-16)10(2)12(4)21(29-20)7-13(23)8-26-21/h10-20,23-25H,5-8H2,1-4H3/t10-,11-,12-,13-,14+,15-,16-,17-,18+,19+,20-,21+/m0/s1

Molecular Properties:
- Polar Surface Area: 115.0 Ų
- LogP: -0.1