Brevetoxin A

More details:

• Systematic name

  2-{[(3aR,4aS,5aR,6aS,8Z,10aR,11aS,14aR,15aS,16aR,18R,20S,20aS,21aR,22aS,23aR,24Z,26aS,27aR,28S,29aS,30aR,32R,33aS)-20-Hydroxy-22a,28,30a,32-tetramethyl-2-oxo-3,3a,4a,5,5a,6a,7,10,10a,11a,12,13,14,14a, 15a,16,16a,18,19,20,20a,21a,22,22a,23a,26,26a,27a,28,29,29a,30a,31,32,33,33a-hexatriacontahydro-2H-furo[2''',3''':7'',8'']oxocino[2'',3'':5',6']pyrano[2',3':6,7]oxepino[3,2-b]pyrano[2'''',3'''':5''',6 ''']pyrano[2''',3''':5'',6'']pyrano[2'',3'':7',8']oxocino[2',3':7,8]oxocino[2,3-h]oxonin-18-yl]methyl}acrylaldehyde

• SMILES

  C[C@@H]1C[C@H]2[C@@H](CC(=O)O2)O[C@H]3C[C@@H]4[C@H](C[C@@H]([C@@H]5[C@@H](O4)C/C=C\C[C@@H]6[C@@H](O5)C/C=C\[C@@H]7[C@@H](O6)CCC[C@@H]8[C@@](O7)(C[C@@H]9[C@@H](O8)C[C@@H]2[C@@H](O9)[C@H](C[C@H](O2)CC(=C)C=O)O)C)C)O[C@@]3(C1)C

• Std. InChi

  InChI=1S/C49H70O13/c1-26-17-36-39(22-45(52)58-36)57-44-21-38-40(62-48(44,4)23-26)18-28(3)46-35(55-38)11-7-6-10-31-32(59-46)12-8-14-34-33(54-31)13-9-15-43-49(5,61-34)24-42-37(56-43)20-41-47(60-42)30(51)19-29(53-41)16-27(2)25-50/h6-8,14,25-26,28-44,46-47,51H,2,9-13,15-24H2,1,3-5H3/b7-6-,14-8-/t26-,28+,29-,30+,31-,32+,33+,34-,35+,36+,37+,38-,39-,40+,41-,42-,43-,44+,46-,47+,48-,49+/m1/s1

• Std. InChIKey

  MGVIMUPHKPHTKF-HQUFVKSZSA-N

• Cite this record

  CSID:9041092, http://www.chemspider.com/Chemical-Structure.9041092.html (accessed 09:23, Dec 4, 2023)