| SpectraBase Compound ID | HUyELSqvkiL |
|---|---|
| InChI | InChI=1S/C27H36O6/c1-16-9-10-23-26(4,5)11-8-12-27(23,6)21(16)14-19-13-20(25(30)31-7)15-22(32-17(2)28)24(19)33-18(3)29/h9,13,15,21,23H,8,10-12,14H2,1-7H3/t21-,23?,27+/m0/s1 |
| InChIKey | VGVONZHLUXRZEV-YFNUXJDMSA-N |
| Mol Weight | 456.6 g/mol |
| Molecular Formula | C27H36O6 |
| Exact Mass | 456.251189 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | EZGsIPAIcqf |
|---|---|
| Name | Smenodiol diacetate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 456.251188873 u |
| Formula | C27H36O6 |
| InChI | InChI=1S/C27H36O6/c1-16-9-10-23-26(4,5)11-8-12-27(23,6)21(16)14-19-13-20(25(30)31-7)15-22(32-17(2)28)24(19)33-18(3)29/h9,13,15,21,23H,8,10-12,14H2,1-7H3/t21-,23?,27+/m0/s1 |
| InChIKey | VGVONZHLUXRZEV-YFNUXJDMSA-N |
| Molecular Weight | 456.579 g/mol |
| SMILES | [C@]12([C@@](CC=3C(=C(OC(=O)C)C=C(C3)C(=O)OC)OC(=O)C)(C(C)=CCC1C(C)(C)CCC2)[H])C |