Trinactin
(1R,2R,5R,7R,10S,11S,14S,16S,19R,20R,23R,25R,28S,29S,32S,34S)-5,14,23-triethyl-2,11,20,29,32-pentamethyl-4,13,22,31,37,38,39,40-octaoxapentacyclo[32.2.1.17,10.116,19.125,28]tetracontane-3,12,21,30-tetrone
Also Known As: Trinactin|Akd-1D|5,14,23-Tridemethyl-5,14,23-triethylnonactin|(1r,2r,5r,7r,10s,11s,14s,16s,19r,20r,23r,25r,28s,29s,32s,34s)-5,14,23-triethyl-2,11,20,29,32-pentamethyl-4,13,22,31,37,38,39,40-octaoxapentacyclo[32.2.1.17,10.116,19.125,28]tetracontane-3,12,21,30-tetrone|NCGC00384836-01|(1R,2R,5R,7R,10S,11S,14S,16S,19R,20R,23R,25R,28S,29S,32S,34S)-5,14,23-triethyl-2,11,20,29,32-pentamethyl-4,13,22,31,37,38,39,40-octaoxapentacyclo(32.2.1.17,10.116,19.125,28)tetracontane-3,12,21,30-tetrone|(1R,2R,5R,7R,10S,11S,14S,16S,19R,20R,23R,25R,28S,29S,32S,34S)-5,14,23-Triethyl-2,11,20,29,32-pentamethyl-4,13,22,31,37,38,39,40-octaoxapentacyclo[32.2.1.1~7,10~.1~16,19~.1~25,28~]tetracontane-3,12,21,30-tetrone|(1r,2r,5r,7r,10s,11s,14s,16s,19r,20r,23r,25r,28s,29s,32s,34s)-5,14,23-triethyl-2,11,20,29,32-pentamethyl-4,13,22,31,37,38,39,40-octaoxapentacyclo[32.2.1.17,10.116,19.125,28]tetracontane-3,12,21,30-tetrone; Akd-1D; 5,14,23-Tridemethyl-5,14,23-triethylnonac|5,14,23-Triethyl-2,11,20,29,32-pentamethyl-4,13,22,31,37,38,39,40-octaoxapentacyclo[32.2.1.1~7,10~.1~16,19~.1~25,28~]tetracontane-3,12,21,30-tetrone|NCGC00384836-01_C43H70O12_(1R,2R,5R,7R,10S,11S,14S,16S,19R,20R,23R,25R,28S,29S,32S,34S)-5,14,23-Triethyl-2,11,20,29,32-pentamethyl-4,13,22,31,37,38,39,40-octaoxapentacyclo[32.2.1.1~7,10~.1~16,19~.1~25,28~]tetracontane-3,12,21,30-tetrone
| Molecular Formula | C43H70O12 |
|---|---|
| Molecular Weight | 778.48676 g/mol |
| LogP | 8.2 |
| Topological Polar Surface Area | 142.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 12 |
| Rotatable Bonds | 3 |
| Exact Mass | 778.48676 |
| Monoisotopic Mass | 778.48676 |
| Heavy Atoms | 55 |
| Complexity | 1270.0 |
Chemical Identifiers
| CAS Number | 7561-71-9 |
|---|---|
| SMILES | CC[C@@H]1C[C@H]2CC[C@H](O2)[C@@H](C(=O)O[C@H](C[C@@H]3CC[C@@H](O3)[C@H](C(=O)O[C@@H](C[C@H]4CC[C@H](O4)[C@@H](C(=O)O[C@H](C[C@@H]5CC[C@@H](O5)[C@H](C(=O)O1)C)CC)C)CC)C)C)C |
| InChIKey | DFQMKYUSAALDDY-MQEBUAKTSA-N |
Product Overview
Trinactin (CAS 7561-71-9), with molecular formula C43H70O12 and molecular weight 778.48676 g/mol. IUPAC: (1R,2R,5R,7R,10S,11S,14S,16S,19R,20R,23R,25R,28S,29S,32S,34S)-5,14,23-triethyl-2,11,20,29,32-pentamethyl-4,13,22,31,37,38,39,40-octaoxapentacyclo[32.2.1.17,10.116,19.125,28]tetracontane-3,12,21,30-tetrone.
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