![Dimethyl [3.beta.-hydroxy-5.alpha.cholest-1-en-3.alpha.-yl]phosphonate](/api/spectrum/JKWBsZx38F6/structure.png?h=300&w=458 "Dimethyl [3.beta.-hydroxy-5.alpha.cholest-1-en-3.alpha.-yl]phosphonate")
| SpectraBase Compound ID | AkjP6CJgpZ9 |
|---|---|
| InChI | InChI=1S/C29H51O4P/c1-20(2)9-8-10-21(3)24-13-14-25-23-12-11-22-19-29(30,34(31,32-6)33-7)18-17-27(22,4)26(23)15-16-28(24,25)5/h17-18,20-26,30H,8-16,19H2,1-7H3/t21-,22+,23?,24-,25?,26?,27+,28-,29-/m1/s1 |
| InChIKey | CEHMPGCCZYOUFK-LQTHBTJHSA-N |
| Mol Weight | 494.7 g/mol |
| Molecular Formula | C29H51O4P |
| Exact Mass | 494.352497 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | JKWBsZx38F6 |
|---|---|
| Name | Dimethyl [3.beta.-hydroxy-5.alpha.cholest-1-en-3.alpha.-yl]phosphonate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 494.352497116 u |
| Formula | C29H51O4P |
| InChI | InChI=1S/C29H51O4P/c1-20(2)9-8-10-21(3)24-13-14-25-23-12-11-22-19-29(30,34(31,32-6)33-7)18-17-27(22,4)26(23)15-16-28(24,25)5/h17-18,20-26,30H,8-16,19H2,1-7H3/t21-,22+,23?,24-,25?,26?,27+,28-,29-/m1/s1 |
| InChIKey | CEHMPGCCZYOUFK-LQTHBTJHSA-N |
| Molecular Weight | 494.697 g/mol |
| SMILES | [C@@]12(C(C3CC[C@@]4([C@@](C3CC2)(C=C[C@@](P(=O)(OC)OC)(C4)O)C)[H])CC[C@@]1([C@@](CCCC(C)C)(C)[H])[H])C |