| SpectraBase Compound ID | EP2WwRwp2wm |
|---|---|
| InChI | InChI=1S/C29H48O3/c1-19(9-7-15-28(4,5)32)26-13-14-27-22(10-8-16-29(26,27)6)11-12-23-17-24(31)18-25(20(23)2)21(3)30/h11-12,19,21,24-27,30-32H,2,7-10,13-18H2,1,3-6H3/b22-11+,23-12-/t19-,21+,24+,25-,26-,27?,29-/m1/s1 |
| InChIKey | PLLOZIMWGUSLET-QHJJYOBBSA-N |
| Mol Weight | 444.7 g/mol |
| Molecular Formula | C29H48O3 |
| Exact Mass | 444.360345 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 5DRUjuyE8FF |
|---|---|
| Name | 1-.beta.,3-alpha.-1-(1'(S)-Hydroxyethyl)-25-hydroxyvitamin D3 homolog |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 444.360345403 u |
| Formula | C29H48O3 |
| InChI | InChI=1S/C29H48O3/c1-19(9-7-15-28(4,5)32)26-13-14-27-22(10-8-16-29(26,27)6)11-12-23-17-24(31)18-25(20(23)2)21(3)30/h11-12,19,21,24-27,30-32H,2,7-10,13-18H2,1,3-6H3/b22-11+,23-12-/t19-,21+,24+,25-,26-,27?,29-/m1/s1 |
| InChIKey | PLLOZIMWGUSLET-QHJJYOBBSA-N |
| Molecular Weight | 444.700 g/mol |
| SMILES | [C@]12(C(\C(=C\C=C/3C([C@]([C@@](O)(C)[H])(C[C@](C3)(O)[H])[H])=C)CCC1)CC[C@@]2([C@@](CCCC(O)(C)C)(C)[H])[H])C |