| SpectraBase Compound ID | HcRukv8CzMk |
|---|---|
| InChI | InChI=1S/C28H48O3/c1-6-22-25(29)17-20(18-26(22)30)11-12-21-10-8-16-28(5)23(13-14-24(21)28)19(2)9-7-15-27(3,4)31/h11-12,19,22-26,29-31H,6-10,13-18H2,1-5H3/b20-11-,21-12+/t19-,22?,23-,24-,25-,26-,28-/m1/s1 |
| InChIKey | VIQMBMNGDAEUQV-YBOVFTTJSA-N |
| Mol Weight | 432.7 g/mol |
| Molecular Formula | C28H48O3 |
| Exact Mass | 432.360345 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | HqtnQXbWbzQ |
|---|---|
| Name | 14-epi-2.alpha.-Ethyl-19-nor-1.alpha.,25-dihydroxyvitamin D3 |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 432.360345403 u |
| Formula | C28H48O3 |
| InChI | InChI=1S/C28H48O3/c1-6-22-25(29)17-20(18-26(22)30)11-12-21-10-8-16-28(5)23(13-14-24(21)28)19(2)9-7-15-27(3,4)31/h11-12,19,22-26,29-31H,6-10,13-18H2,1-5H3/b20-11-,21-12+/t19-,22?,23-,24-,25-,26-,28-/m1/s1 |
| InChIKey | VIQMBMNGDAEUQV-YBOVFTTJSA-N |
| Molecular Weight | 432.689 g/mol |
| SMILES | [C@]12([C@@](\C(=C\C=C3C[C@@](O)(C([C@@](C3)(O)[H])CC)[H])CCC1)(CC[C@@]2([C@@](CCCC(O)(C)C)(C)[H])[H])[H])C |