Molecule ID: 91800179

IUPAC Name: (2R)-3-[(2S,6R,8S,11R)-2-[(E,2R)-4-[(2S,2'R,4R,4aS,6R,8aR)-4-hydroxy-2-[(1S,3S)-1-hydroxy-3-[(2S,6R,11R)-11-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-11-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-hydroxy-2-methylpropanoic acid

Description: The molecule is a ketal that is a rare marine toxin structurally related to okadaic acid. Found yearly along with okadaic acid in Portuguese shellfish, its presence has been correlated with the occurrence of Dinophysis acta. It has a role as a toxin and an EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor. It derives from an okadaic acid.

SMILES: C=C1[C@@H](O)[C@@H]2O[C@]3(CC[C@H](/C=C/[C@@H](C)[C@@H]4CC(C)=C[C@@]5(O[C@H](C[C@@](C)(O)C(=O)O)CC[C@H]5O)O4)O3)CC[C@H]2O[C@@H]1[C@@H](O)C[C@H](C)[C@@H]1CCC[C@@]2(OCCC[C@H]2C)O1

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

InChI: InChI=1S/C44H68O13/c1-25-21-35(56-44(23-25)36(46)14-13-31(54-44)24-41(6,50)40(48)49)26(2)11-12-30-15-18-42(53-30)19-16-34-39(57-42)37(47)29(5)38(52-34)32(45)22-27(3)33-10-7-17-43(55-33)28(4)9-8-20-51-43/h11-12,23,26-28,30-39,45-47,50H,5,7-10,13-22,24H2,1-4,6H3,(H,48,49)/b12-11+/t26-,27+,28-,30+,31+,32+,33+,34-,35+,36-,37-,38+,39-,41-,42-,43-,44-/m1/s1

Molecular Properties:
- Polar Surface Area: 183.0 Ų
- LogP: 3.4