| SpectraBase Compound ID | HOik9tarAeO |
|---|---|
| InChI | InChI=1S/C25H36O3/c1-17(2)9-8-10-18(3)20-13-14-21-23(26)22(15-16-25(20,21)4)28-24(27)19-11-6-5-7-12-19/h5-7,11-12,17-18,20-22H,8-10,13-16H2,1-4H3/t18-,20-,21+,22-,25-/m1/s1 |
| InChIKey | FPSGDRCEWJQBFB-ZOINAQCCSA-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 | 3xeOucN9Fea |
|---|---|
| Name | de-A,B-9-.alpha.-(Benzoyloxy)choleatan-8-one |
| 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/c1-17(2)9-8-10-18(3)20-13-14-21-23(26)22(15-16-25(20,21)4)28-24(27)19-11-6-5-7-12-19/h5-7,11-12,17-18,20-22H,8-10,13-16H2,1-4H3/t18-,20-,21+,22-,25-/m1/s1 |
| InChIKey | FPSGDRCEWJQBFB-ZOINAQCCSA-N |
| Molecular Weight | 384.560 g/mol |
| SMILES | [C@@]12([C@](C(=O)[C@@](CC2)(OC(=O)C=2C=CC=CC2)[H])(CC[C@@]1([C@@](CCCC(C)C)(C)[H])[H])[H])C |