| SpectraBase Compound ID | KBD1QtQJCSA |
|---|---|
| InChI | InChI=1S/C46H75NO13/c1-28-16-19-42(51)60-45(33(6)43(52)29(2)17-18-36(49)31(4)44(57-12)30(3)20-21-47(7)27-48)32(5)38(53-8)25-41(56-11)46(26-58-46)40(55-10)24-35-15-13-14-34(59-35)23-39(54-9)37(50)22-28/h13-14,16,19-22,27,29-35,37-41,43-45,50,52H,15,17-18,23-26H2,1-12H3/b19-16+,21-20+,28-22+/t29-,30+,31-,32-,33-,34?,35-,37-,38+,39+,40-,41-,43-,44+,45-,46-/m0/s1 |
| InChIKey | FTGOWEQDZZMPNJ-RVJZRJCWSA-N |
| Mol Weight | 850.1 g/mol |
| Molecular Formula | C46H75NO13 |
| Exact Mass | 849.523841 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | LGoGrLkdusq |
|---|---|
| Name | Tolytoxin |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C46H75NO13 |
| InChI | InChI=1S/C46H75NO13/c1-28-16-19-42(51)60-45(33(6)43(52)29(2)17-18-36(49)31(4)44(57-12)30(3)20-21-47(7)27-48)32(5)38(53-8)25-41(56-11)46(26-58-46)40(55-10)24-35-15-13-14-34(59-35)23-39(54-9)37(50)22-28/h13-14,16,19-22,27,29-35,37-41,43-45,50,52H,15,17-18,23-26H2,1-12H3/b19-16+,21-20+,28-22+/t29-,30+,31-,32-,33-,34?,35-,37-,38+,39+,40-,41-,43-,44+,45-,46-/m0/s1 |
| InChIKey | FTGOWEQDZZMPNJ-RVJZRJCWSA-N |
| Molecular Weight | 850.100 g/mol |
| SMILES | O[C@]([C@@]([C@]1(OC(\C=C\C(=C\[C@@]([C@@](CC2O[C@](C[C@@]([C@@]3([C@](C[C@]([C@@]1(C)[H])(OC)[H])(OC)[H])OC3)(OC)[H])(CC=C2)[H])(OC)[H])(O)[H])C)=O)[H])(C)[H])([C@](CCC([C@@]([C@@]([C@@](\C=C\N(C=O)C)(C)[H])(OC)[H])(C)[H])=O)(C)[H])[H] |
| SPLASH | splash10-0006-9000000000-ca69940b0f5c77b4fbe6 |
| Source of Spectrum | X2-53-1540-1 |
| Wiley ID | 1603825 |