| SpectraBase Compound ID | 9pkGjQgDE8d |
|---|---|
| InChI | InChI=1S/C37H49F3O3/c1-4-5-6-7-8-9-11-14-27-18-22-33-32-20-17-26-25-29(19-21-30(26)31(32)23-24-35(27,33)2)43-34(41)36(42-3,37(38,39)40)28-15-12-10-13-16-28/h10,12-13,15-17,20,27,29,33H,4-9,11,14,18-19,21-25H2,1-3H3/t27-,29+,33-,35+,36?/m0/s1 |
| InChIKey | KPRFZJPCZNYAPI-DUFQNLBLSA-N |
| Mol Weight | 598.8 g/mol |
| Molecular Formula | C37H49F3O3 |
| Exact Mass | 598.36338 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | EpMAa7dDuWi |
|---|---|
| Name | 19-Norergosta-5,7,9-trien-3-alpha-yl-(+)-alpha-methoxy-alpha-trifluoromethylphenylacetate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 598.363379924 u |
| Formula | C37H49F3O3 |
| InChI | InChI=1S/C37H49F3O3/c1-4-5-6-7-8-9-11-14-27-18-22-33-32-20-17-26-25-29(19-21-30(26)31(32)23-24-35(27,33)2)43-34(41)36(42-3,37(38,39)40)28-15-12-10-13-16-28/h10,12-13,15-17,20,27,29,33H,4-9,11,14,18-19,21-25H2,1-3H3/t27-,29+,33-,35+,36?/m0/s1 |
| InChIKey | KPRFZJPCZNYAPI-DUFQNLBLSA-N |
| Molecular Weight | 598.791 g/mol |
| SMILES | C(O[C@]1(CC=2C(=C3C([C@]4([C@](CC3)([C@@](CCCCCCCCC)(CC4)[H])C)[H])=CC2)CC1)[H])(C(C(F)(F)F)(C1=CC=CC=C1)OC)=O |