| SpectraBase Compound ID | 2IV9YQoMjqe |
|---|---|
| InChI | InChI=1S/C29H50O3/c1-19(2)8-7-9-20(3)23-12-13-24-22-11-10-21-18-29(31,26(30)32-6)17-16-27(21,4)25(22)14-15-28(23,24)5/h19-25,31H,7-18H2,1-6H3/t20-,21+,22+,23-,24+,25+,27+,28-,29-/m1/s1 |
| InChIKey | MMJUVFHPHNSOFY-PHEUYXDDSA-N |
| Mol Weight | 446.7 g/mol |
| Molecular Formula | C29H50O3 |
| Exact Mass | 446.375995 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 8shtFboO3dq |
|---|---|
| Name | Methyl 3.alpha.-hydroxy-5.alpha.-cholestane-3-carboxylate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 446.375995467 u |
| Formula | C29H50O3 |
| InChI | InChI=1S/C29H50O3/c1-19(2)8-7-9-20(3)23-12-13-24-22-11-10-21-18-29(31,26(30)32-6)17-16-27(21,4)25(22)14-15-28(23,24)5/h19-25,31H,7-18H2,1-6H3/t20-,21+,22+,23-,24+,25+,27+,28-,29-/m1/s1 |
| InChIKey | MMJUVFHPHNSOFY-PHEUYXDDSA-N |
| Molecular Weight | 446.716 g/mol |
| SMILES | [C@@]12([C@]([C@@]3(CC[C@@]4([C@@]([C@]3(CC2)[H])(CC[C@@](C(=O)OC)(O)C4)C)[H])[H])(CC[C@@]1([C@@](CCCC(C)C)(C)[H])[H])[H])C |