Molecule ID: 44276054

IUPAC Name: (1S,3R,4S,9R,13S,14R)-13-hydroxy-9-[(1R)-1-hydroxyethyl]-3-[(2S,5S)-5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-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 lacking the bromo substituent on the benzene ring at the position para 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, an algal metabolite, a carcinogenic agent, a marine metabolite and a protein kinase C agonist. It is a member of aplysiatoxins, a cyclic hemiketal, an ether, a secondary alcohol, a member of phenols, 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)c1cccc(O)c1

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][=C][C][Branch1][C][O][=C][Ring1][#Branch1]

InChI: InChI=1S/C32H48O10/c1-18(11-12-24(38-7)22-9-8-10-23(34)13-22)29-20(3)26-16-32(41-29)30(5,6)15-19(2)31(37,42-32)17-28(36)39-25(21(4)33)14-27(35)40-26/h8-10,13,18-21,24-26,29,33-34,37H,11-12,14-17H2,1-7H3/t18-,19+,20-,21+,24-,25+,26?,29+,31-,32-/m0/s1

Molecular Properties:
- Polar Surface Area: 141.0 Ų
- LogP: 4.2