Please enter keywords
Brevetoxin B3 C64 component
CAS Number: 171527-63-2
IUPAC name: 2-[[(1R,3S,5R,7S,8S,10R,12R,14S,16R,17Z,20S,22R,24S,26R,30R,32S)-26-[(2R)-1-[(1R,3S,5R,6S,8R,10S)-3,14-dimethyl-12-oxo-5-tetradecanoyloxy-2,7,11-trioxatricyclo[8.4.0.03,8]tetradec-13-en-6-yl]propan-2-yl]-8-hydroxy-7,20,30,32-tetramethyl-27-oxo-2,6,11,15,21,25,31-heptaoxaheptacyclo[18.13.0.03,16.05,14.07,12.022,32.024,30]tritriacont-17-en-10-yl]methyl]prop-2-enoic acid
Molecular formula: C64H96O17
Molecular weight: 1137.4
InChI: InChI=1S/C64H96O17/c1-10-11-12-13-14-15-16-17-18-19-20-23-55(67)76-48-35-62(7)50(33-47-58(80-62)38(3)29-56(68)75-47)73-43(48)28-37(2)57-41(65)24-26-61(6)51(77-57)34-52-63(8,81-61)36-54-60(5,79-52)25-21-22-42-44(74-54)31-46-45(72-42)32-53-64(9,78-46)49(66)30-40(71-53)27-39(4)59(69)70/h21-22,29,37,40,42-54,57-58,66H,4,10-20,23-28,30-36H2,1-3,5-9H3,(H,69,70)/b22-21-/t37-,40-,42-,43+,44+,45+,46-,47+,48-,49+,50-,51+,52-,53-,54-,57-,58-,60+,61-,62+,63+,64+/m1/s1
InChIKey: QJKYXGMUFYYRMO-AHFQZOHCSA-N
SMILES: CCCCCCCCCCCCCC(=O)O[C@@H]1C[C@]2([C@@H](C[C@H]3[C@H](O2)C(=CC(=O)O3)C)O[C@H]1C[C@@H](C)[C@@H]4C(=O)CC[C@@]5([C@@H](O4)C[C@@H]6[C@@](O5)(C[C@@H]7[C@@](O6)(C/C=C\[C@@H]8[C@@H](O7)C[C@@H]9[C@@H](O8)C[C@@H]1[C@@](O9)([C@H](C[C@H](O1)CC(=C)C(=O)O)O)C)C)C)C)C
EINECS: -
