| SpectraBase Compound ID | G3YlAkD7fX |
|---|---|
| InChI | InChI=1S/C30H52O2/c1-20(2)7-6-8-21(3)25-12-13-26-24-11-10-23-19-22(9-14-28(31)32)15-17-29(23,4)27(24)16-18-30(25,26)5/h20-27H,6-19H2,1-5H3,(H,31,32)/t21-,22?,23?,24?,25-,26?,27+,29+,30-/m1/s1 |
| InChIKey | WKVMCRBLFPTHNE-RVESRLRWSA-N |
| Mol Weight | 444.7 g/mol |
| Molecular Formula | C30H52O2 |
| Exact Mass | 444.396731 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | DYFksHdy4G0 |
|---|---|
| Name | 3-.alpha.,and 3.beta.-(Propionic acid)-5.alpha.-cholestane |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 444.396730912 u |
| Formula | C30H52O2 |
| InChI | InChI=1S/C30H52O2/c1-20(2)7-6-8-21(3)25-12-13-26-24-11-10-23-19-22(9-14-28(31)32)15-17-29(23,4)27(24)16-18-30(25,26)5/h20-27H,6-19H2,1-5H3,(H,31,32)/t21-,22?,23?,24?,25-,26?,27+,29+,30-/m1/s1 |
| InChIKey | WKVMCRBLFPTHNE-RVESRLRWSA-N |
| Molecular Weight | 444.744 g/mol |
| SMILES | [C@@]12(C(C3CCC4[C@@]([C@]3(CC2)[H])(CCC(CCC(=O)O)C4)C)CC[C@@]1([C@@](CCCC(C)C)(C)[H])[H])C |