| SpectraBase Compound ID | 2vXObWnWn8S |
|---|---|
| InChI | InChI=1S/C25H40O3/c1-16(8-13-23(27)28-4)19-11-12-20-18-10-9-17-7-5-6-14-24(17,2)21(18)15-22(26)25(19,20)3/h5-6,16-22,26H,7-15H2,1-4H3/t16-,17+,18+,19-,20+,21+,22+,24+,25-/m1/s1 |
| InChIKey | LOKWFHHLMKIPHO-HFCBJCDPSA-N |
| Mol Weight | 388.6 g/mol |
| Molecular Formula | C25H40O3 |
| Exact Mass | 388.297745 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | JDQXN4ylfB3 |
|---|---|
| Name | 12Alpha-hydroxy-5beta-chol-2-enoic acid-merhylester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 388.297745145 u |
| Formula | C25H40O3 |
| InChI | InChI=1S/C25H40O3/c1-16(8-13-23(27)28-4)19-11-12-20-18-10-9-17-7-5-6-14-24(17,2)21(18)15-22(26)25(19,20)3/h5-6,16-22,26H,7-15H2,1-4H3/t16-,17+,18+,19-,20+,21+,22+,24+,25-/m1/s1 |
| InChIKey | LOKWFHHLMKIPHO-HFCBJCDPSA-N |
| Molecular Weight | 388.592 g/mol |
| SMILES | C=1C[C@]2([C@@](CC1)(CC[C@@]1([C@@]2(C[C@@]([C@]2([C@]1(CC[C@@]2([C@](C)(CCC(=O)OC)[H])[H])[H])C)(O)[H])[H])[H])[H])C |