Brevetoxin C

Base Information

• Chemical Name: Brevetoxin C
• CAS No.: 98225-48-0
• Molecular Formula: C49H70O12
• Molecular Weight: 851.08
• DSSTox Substance ID: DTXSID40879999
• Metabolomics Workbench ID: 143753
• Nikkaji Number: J1.261.688K
• Wikidata: Q82003361
• Mol file: 98225-48-0.mol

Synonyms:Brevetoxin C;DTXSID40879999;NS00075436

Chemical Property of Brevetoxin C

Chemical Property:

• XLogP3: 3.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 3
• Exact Mass: 916.4375846
• Heavy Atom Count: 64
• Complexity: 1910

Purity/Quality:

99% ^*data from raw suppliers

BREVETOXIN 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): A poison by ingestion.
• Hazard Codes: A poison
• Safety Statements: A poison by ingestion, intravenous, and intraperitoneal routes. When heated to decomposition it emits acrid smoke and irritating

MSDS Files:

Useful:

• Canonical SMILES: CC1CC2C(CC3(C(O2)CC4C(O3)C(=CC(=O)O4)C)C)OC5C1OC6CC7C(CC8C(O7)(CC=CC9C(O8)CC1C(O9)CC2C(O1)(C(CC(O2)CC(=O)CCl)O)C)C)(OC6(CC5)C)C
• Isomeric SMILES: C[C@@H]1C[C@H]2[C@@H](C[C@]3([C@H](O2)C[C@H]4[C@H](O3)C(=CC(=O)O4)C)C)O[C@@H]5[C@@H]1O[C@H]6C[C@@H]7[C@](C[C@@H]8[C@@](O7)(C/C=C\[C@@H]9[C@@H](O8)C[C@@H]1[C@@H](O9)C[C@@H]2[C@@](O1)([C@H](C[C@H](O2)CC(=O)CCl)O)C)C)(O[C@@]6(CC5)C)C

Refernces

Construction of trans-fused polycyclic ethers: Methodology for the brevetoxins

10.1021/jo00362a014

The research focuses on the synthesis of trans-syn-trans-fused polycyclic ethers, which are structural motifs found in the brevetoxins, a class of neuro- and cardiotoxins produced by the dinoflagellate Gymnodinium breve. The study presents a strategic methodology for constructing these complex polyethers through iodocyclization of alkenyl-substituted cyclohexanol or tetrahydropyranol derivatives, followed by silver ion-induced solvolysis, which retains the configuration via an oxiranium ion intermediate. The process allows for the controlled placement of angular methyl groups at the ether centers generated during the reaction. The iterative nature of the strategy is demonstrated by the synthesis of a tricyclic diether, and the method can be extended to construct the homologous oxepane moiety. Key chemicals used in this process include iodocyclization reagents such as N-iodosuccinimide, silver tetrafluoroborate for solvolysis, and various substituted alkenols as substrates. The research concludes that with appropriate choice of substituents and reaction conditions, the method can effectively construct the trans-syn-trans-fused polycyclic ethers found in brevetoxins.

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