| SpectraBase Compound ID | 8X86yAFoC8A |
|---|---|
| InChI | InChI=1S/C50H79NO11/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-37(53)62-50-38-34(30-48(56,45(60-6)43(50)54)44(38)61-46(55)33-26-23-22-24-27-33)49-36(58-4)29-35(52)47(32-57-3)31-51(8-2)42(49)39(50)40(59-5)41(47)49/h22-24,26-27,34-36,38-45,52,54,56H,7-21,25,28-32H2,1-6H3/t34?,35-,36+,38?,39?,40+,41?,42?,43+,44-,45+,47+,48-,49?,50-/m1/s1 |
| InChIKey | VJTHKZQQMWVXCN-DPRGLCHQSA-N |
| Mol Weight | 870.2 g/mol |
| Molecular Formula | C50H79NO11 |
| Exact Mass | 869.565312 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 7bKRnoCptu7 |
|---|---|
| Name | 14-Benzoyl-Aconine-8-Stearate |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C50H79NO11 |
| InChI | InChI=1S/C50H79NO11/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-37(53)62-50-38-34(30-48(56,45(60-6)43(50)54)44(38)61-46(55)33-26-23-22-24-27-33)49-36(58-4)29-35(52)47(32-57-3)31-51(8-2)42(49)39(50)40(59-5)41(47)49/h22-24,26-27,34-36,38-45,52,54,56H,7-21,25,28-32H2,1-6H3/t34?,35-,36+,38?,39?,40+,41?,42?,43+,44-,45+,47+,48-,49?,50-/m1/s1 |
| InChIKey | VJTHKZQQMWVXCN-DPRGLCHQSA-N |
| Molecular Weight | 870.178 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)CCCCCCCCCCCCCCCCC)[C@@]3(OC)[H])N(C2)CC)[C@](C1)(OC)[H])COC)[H] |
| SPLASH | splash10-0006-9300000000-8fcbe35f44557e6f4137 |
| Source of Spectrum | X2-57-968-5 |
| Wiley ID | 1605521 |