| SpectraBase Compound ID | EAIxQZ8JuM7 |
|---|---|
| InChI | InChI=1S/C25H38O4/c1-15(5-10-23(28)29-4)19-8-9-20-18-7-6-16-13-17(26)11-12-24(16,2)21(18)14-22(27)25(19,20)3/h6,15,18-22,27H,5,7-14H2,1-4H3/t15-,18+,19-,20+,21+,22+,24+,25-/m1/s1 |
| InChIKey | ZEACQEWECFMIBI-ZAJRCTALSA-N |
| Mol Weight | 402.6 g/mol |
| Molecular Formula | C25H38O4 |
| Exact Mass | 402.27701 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | Gv7YJNM9TSQ |
|---|---|
| Name | Chol-5-en-24-oic acid, 12-hydroxy-3-oxo-, methyl ester, (12.alpha.)- |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 402.277009700 u |
| Formula | C25H38O4 |
| InChI | InChI=1S/C25H38O4/c1-15(5-10-23(28)29-4)19-8-9-20-18-7-6-16-13-17(26)11-12-24(16,2)21(18)14-22(27)25(19,20)3/h6,15,18-22,27H,5,7-14H2,1-4H3/t15-,18+,19-,20+,21+,22+,24+,25-/m1/s1 |
| InChIKey | ZEACQEWECFMIBI-ZAJRCTALSA-N |
| Molecular Weight | 402.575 g/mol |
| SMILES | [C@@]12([C@]([C@@]3(CC=C4[C@@]([C@]3(C[C@@]2(O)[H])[H])(CCC(=O)C4)C)[H])(CC[C@@]1([C@@](CCC(=O)OC)(C)[H])[H])[H])C |