| SpectraBase Compound ID | KbAC5xKaiCz |
|---|---|
| InChI | InChI=1S/C25H36O3/c1-16(5-10-23(27)28-4)20-8-9-21-19-7-6-17-15-18(26)11-13-24(17,2)22(19)12-14-25(20,21)3/h6-7,11,13,16-17,19-22H,5,8-10,12,14-15H2,1-4H3/t16-,17-,19+,20-,21+,22+,24+,25-/m1/s1 |
| InChIKey | OHIQWPCVEYKYEP-NAMNPDSASA-N |
| Mol Weight | 384.6 g/mol |
| Molecular Formula | C25H36O3 |
| Exact Mass | 384.266445 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | L78J4vFJfFr |
|---|---|
| Name | 24-Methyl-3-oxo-5.beta.-chol-1,6-dienoate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 384.266445016 u |
| Formula | C25H36O3 |
| InChI | InChI=1S/C25H36O3/c1-16(5-10-23(27)28-4)20-8-9-21-19-7-6-17-15-18(26)11-13-24(17,2)22(19)12-14-25(20,21)3/h6-7,11,13,16-17,19-22H,5,8-10,12,14-15H2,1-4H3/t16-,17-,19+,20-,21+,22+,24+,25-/m1/s1 |
| InChIKey | OHIQWPCVEYKYEP-NAMNPDSASA-N |
| Molecular Weight | 384.560 g/mol |
| SMILES | [C@@]12([C@]([C@@]3(C=C[C@]4([C@@]([C@]3(CC2)[H])(C=CC(C4)=O)C)[H])[H])(CC[C@@]1([C@@](CCC(=O)OC)(C)[H])[H])[H])C |