| SpectraBase Compound ID | BiYWqmYQYQe |
|---|---|
| InChI | InChI=1S/C48H75NO11/c1-7-9-10-11-12-13-14-15-16-17-18-19-23-26-35(51)60-48-36-32(28-46(54,43(58-6)41(48)52)42(36)59-44(53)31-24-21-20-22-25-31)47-34(56-4)27-33(50)45(30-55-3)29-49(8-2)40(47)37(48)38(57-5)39(45)47/h20-22,24-25,32-34,36-43,50,52,54H,7-19,23,26-30H2,1-6H3/t32?,33-,34+,36?,37?,38+,39?,40?,41+,42-,43+,45+,46-,47?,48-/m1/s1 |
| InChIKey | XJYAAMGGNSBAHN-WFEBIARFSA-N |
| Mol Weight | 842.1 g/mol |
| Molecular Formula | C48H75NO11 |
| Exact Mass | 841.534012 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | LNGbRlruWBP |
|---|---|
| Name | 14-Benzoyl-Aconine-8-Pamitate |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C48H75NO11 |
| InChI | InChI=1S/C48H75NO11/c1-7-9-10-11-12-13-14-15-16-17-18-19-23-26-35(51)60-48-36-32(28-46(54,43(58-6)41(48)52)42(36)59-44(53)31-24-21-20-22-25-31)47-34(56-4)27-33(50)45(30-55-3)29-49(8-2)40(47)37(48)38(57-5)39(45)47/h20-22,24-25,32-34,36-43,50,52,54H,7-19,23,26-30H2,1-6H3/t32?,33-,34+,36?,37?,38+,39?,40?,41+,42-,43+,45+,46-,47?,48-/m1/s1 |
| InChIKey | XJYAAMGGNSBAHN-WFEBIARFSA-N |
| Molecular Weight | 842.124 g/mol |
| SMILES | O[C@]1([C@@]2(C3C4(C(C([C@@]5(C6C4C[C@]([C@]([C@@]5(O)[H])(OC)[H])([C@@]6(OC(=O)c4ccccc4)[H])O)OC(=O)CCCCCCCCCCCCCCC)[C@@]3(OC)[H])N(C2)CC)[C@](C1)(OC)[H])COC)[H] |
| SPLASH | splash10-0006-9110010000-920042cff45be5216bd8 |
| Source of Spectrum | X2-57-967-4 |
| Wiley ID | 1605522 |