Molecule ID: 46173823

IUPAC Name: (1S,3R,4S,9R,13S,14R)-3-[(2S,5S)-5-(2-bromo-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 the parent member of the class of aplysiatoxins. 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 carcinogenic agent, a cyanotoxin, a protein kinase C agonist, a marine metabolite and an algal metabolite. It is a member of aplysiatoxins, a cyclic hemiketal, an ether, a secondary alcohol, a bromophenol, an organic heterotricyclic compound 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)ccc1Br

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][C][=C][Ring1][#Branch1][Br]

InChI: InChI=1S/C32H47BrO10/c1-17(8-11-24(39-7)22-12-21(35)9-10-23(22)33)29-19(3)26-15-32(42-29)30(5,6)14-18(2)31(38,43-32)16-28(37)40-25(20(4)34)13-27(36)41-26/h9-10,12,17-20,24-26,29,34-35,38H,8,11,13-16H2,1-7H3/t17-,18+,19-,20+,24-,25+,26?,29+,31-,32-/m0/s1

Molecular Properties:
- Polar Surface Area: 141.0 Ų
- LogP: 4.8