| SpectraBase Compound ID | Dae2r1mZSTB |
|---|---|
| InChI | InChI=1S/C29H44O2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-20,23-27H,9,11-18H2,1-6H3/t20-,23+,24+,25-,26+,27+,28+,29-/m1/s1 |
| InChIKey | MNAVEWBZPHNSNB-VEVYEIKRSA-N |
| Mol Weight | 424.7 g/mol |
| Molecular Formula | C29H44O2 |
| Exact Mass | 424.334131 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 2XKwcEhbT4K |
|---|---|
| Name | Cholest-5-en-23-yn-3-ol, acetate, (3.beta.)- |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 424.334130655 u |
| Formula | C29H44O2 |
| InChI | InChI=1S/C29H44O2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-20,23-27H,9,11-18H2,1-6H3/t20-,23+,24+,25-,26+,27+,28+,29-/m1/s1 |
| InChIKey | MNAVEWBZPHNSNB-VEVYEIKRSA-N |
| Molecular Weight | 424.669 g/mol |
| SMILES | [C@@]12([C@]([C@@]3(CC=C4[C@@]([C@]3(CC2)[H])(CC[C@](OC(=O)C)(C4)[H])C)[H])(CC[C@@]1([C@@](CC#CC(C)C)(C)[H])[H])[H])C |