| SpectraBase Compound ID | AkXgoz1tCkQ |
|---|---|
| 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/h11,13,15-16,19-22H,5-10,12,14H2,1-4H3/t16?,19-,20?,21?,22-,24-,25+/m0/s1 |
| InChIKey | VZGQVOJYFDHMJZ-PHIHDYTHSA-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 | 2FzJ9YpmhlM |
|---|---|
| Name | Chola-1,4-dien-24-oic acid, 3-oxo-, methyl ester |
| 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/h11,13,15-16,19-22H,5-10,12,14H2,1-4H3/t16?,19-,20?,21?,22-,24-,25+/m0/s1 |
| InChIKey | VZGQVOJYFDHMJZ-PHIHDYTHSA-N |
| Molecular Weight | 384.560 g/mol |
| SMILES | [C@@]12(C(=CC(C=C2)=O)CC[C@]2(C3CCC([C@]3(CC[C@]12[H])C)C(CCC(=O)OC)C)[H])C |