Molecule ID: 46173824

IUPAC Name: (1S,3R,4S,9R,13S,14R)-3-[(2S,5S)-5-(2,4-dibromo-5-hydroxyphenyl)-5-methoxypentan-2-yl]-13-hydroxy-9-[(1R)-1-hydroxyethyl]-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.11,5]octadecane-7,11-dione

Description: The molecule is a member of the class of aplysiatoxins that has the structure of the parent aplysiatoxin, but is carrying an additional bromo substituent on the benzene ring at the position ortho to the phenolic hydroxy group. It is a cyanotoxin produced by several species of freshwater and marine cyanobacteria, as well as algae and molluscs. It has a role as a cyanotoxin, a carcinogenic agent and a marine metabolite. It is a member of aplysiatoxins, a bromophenol, a cyclic hemiketal, an ether, an organic heterotricyclic compound, a secondary alcohol and a spiroketal.

SMILES: CO[C@@H](CC[C@H](C)[C@H]1O[C@@]23CC(OC(=O)C[C@H]([C@@H](C)O)OC(=O)C[C@](O)(O2)[C@H](C)CC3(C)C)[C@@H]1C)c1cc(O)c(Br)cc1Br

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

InChI: InChI=1S/C32H46Br2O10/c1-16(8-9-24(40-7)20-10-23(36)22(34)11-21(20)33)29-18(3)26-14-32(43-29)30(5,6)13-17(2)31(39,44-32)15-28(38)41-25(19(4)35)12-27(37)42-26/h10-11,16-19,24-26,29,35-36,39H,8-9,12-15H2,1-7H3/t16-,17+,18-,19+,24-,25+,26?,29+,31-,32-/m0/s1

Molecular Properties:
- Polar Surface Area: 141.0 Ų
- LogP: 5.5