| SpectraBase Compound ID | 4u1v7xdbfLI |
|---|---|
| InChI | InChI=1S/C29H42O4/c1-6-23-19(4)28(32)33-27(23)14-17(2)24-11-12-25-20(8-7-13-29(24,25)5)9-10-21-15-22(30)16-26(31)18(21)3/h9-10,17,22-27,30-31H,3-4,6-8,11-16H2,1-2,5H3/b20-9+,21-10-/t17-,22-,23?,24-,25+,26+,27?,29-/m1/s1 |
| InChIKey | QWXOVSHMPIHALD-OUZWNNTCSA-N |
| Mol Weight | 454.7 g/mol |
| Molecular Formula | C29H42O4 |
| Exact Mass | 454.30831 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 2S4Re7jwBBF |
|---|---|
| Name | 25-Dehydro-1.alpha.-hydroxy-24-ethyl-vitamin D3-26,23-lactone |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 454.308309828 u |
| Formula | C29H42O4 |
| InChI | InChI=1S/C29H42O4/c1-6-23-19(4)28(32)33-27(23)14-17(2)24-11-12-25-20(8-7-13-29(24,25)5)9-10-21-15-22(30)16-26(31)18(21)3/h9-10,17,22-27,30-31H,3-4,6-8,11-16H2,1-2,5H3/b20-9+,21-10-/t17-,22-,23?,24-,25+,26+,27?,29-/m1/s1 |
| InChIKey | QWXOVSHMPIHALD-OUZWNNTCSA-N |
| Molecular Weight | 454.651 g/mol |
| SMILES | C1(C(C(CC)C(O1)C[C@]([C@@]1([C@@]2([C@@](\C(=C\C=C/3C([C@](C[C@@](C3)(O)[H])(O)[H])=C)CCC2)([H])CC1)C)[H])(C)[H])=C)=O |