Molecule ID: 70679006

IUPAC Name: (1R,3S,4R,5R,7R,11S,13R,15S,17R,20S,21R,23S)-7-[(E,3S)-3,4-dihydroxybut-1-enyl]-21-prop-2-enyl-2,6,12,16,22-pentaoxapentacyclo[13.10.0.03,13.05,11.017,23]pentacosa-8,18,24-triene-4,20-diol

Description: The molecule is a polycyclic ether comprising a linear sequence of five trans-fused oxacycles (three oxepines and two pyrans) which corresponds to the ABCDE ring fragment of ciguatoxin CTX1B. It has a role as an epitope. It is a polycyclic ether and an organic heteropentacyclic compound.

SMILES: C=CC[C@H]1O[C@H]2C=C[C@H]3O[C@H]4[C@H](O)[C@H]5O[C@@H](/C=C/[C@H](O)CO)C=CC[C@@H]5O[C@@H]4C[C@@H]3O[C@@H]2C=C[C@@H]1O

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

InChI: InChI=1S/C27H36O9/c1-2-4-18-17(30)9-10-19-20(33-18)11-12-21-23(34-19)13-24-27(36-21)25(31)26-22(35-24)6-3-5-16(32-26)8-7-15(29)14-28/h2-3,5,7-12,15-31H,1,4,6,13-14H2/b8-7+/t15-,16+,17-,18+,19+,20-,21+,22-,23-,24+,25+,26-,27+/m0/s1

Molecular Properties:
- Polar Surface Area: 127.0 Ų
- LogP: 0.1