| SpectraBase Compound ID | IPYpcbXWOu3 |
|---|---|
| InChI | InChI=1S/C29H49ClO2/c1-19(2)7-6-8-20(3)25-13-14-26-24-12-10-22-9-11-23(30)17-29(22,18-32-21(4)31)27(24)15-16-28(25,26)5/h19-20,22-27H,6-18H2,1-5H3/t20-,22-,23+,24+,25-,26+,27+,28-,29-/m1/s1 |
| InChIKey | BZDRKKXNVIMWQO-FJRKYHHQSA-N |
| Mol Weight | 465.2 g/mol |
| Molecular Formula | C29H49ClO2 |
| Exact Mass | 464.342109 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | GpdWuE48gf3 |
|---|---|
| Name | 5.alpha.-Cholestan-19-ol, 2.alpha.-chloro-, acetate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 464.342108516 u |
| Formula | C29H49ClO2 |
| InChI | InChI=1S/C29H49ClO2/c1-19(2)7-6-8-20(3)25-13-14-26-24-12-10-22-9-11-23(30)17-29(22,18-32-21(4)31)27(24)15-16-28(25,26)5/h19-20,22-27H,6-18H2,1-5H3/t20-,22-,23+,24+,25-,26+,27+,28-,29-/m1/s1 |
| InChIKey | BZDRKKXNVIMWQO-FJRKYHHQSA-N |
| Molecular Weight | 465.162 g/mol |
| SMILES | [C@@]12([C@@]3([C@@]([C@@]4(CC[C@@]([C@]4(CC3)C)([C@@](CCCC(C)C)(C)[H])[H])[H])([H])CC[C@]2(CC[C@@](C1)(Cl)[H])[H])[H])COC(=O)C |