| SpectraBase Compound ID | 9bwi5nTuusn |
|---|---|
| InChI | InChI=1S/C23H34O3/c1-14(21(25)26-4)18-7-8-19-17-6-5-15-13-16(24)9-11-22(15,2)20(17)10-12-23(18,19)3/h5-6,14,16,18-20,24H,7-13H2,1-4H3/t14?,16-,18?,19?,20?,22-,23+/m0/s1 |
| InChIKey | JWRMJERLLWQLPO-TXQYOOOLSA-N |
| Mol Weight | 358.5 g/mol |
| Molecular Formula | C23H34O3 |
| Exact Mass | 358.250795 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | DwJQEQ0ZkCM |
|---|---|
| Name | 3.beta.-Hydroxy-22,23-dinor-5,7-choladienic acid methyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 358.250794952 u |
| Formula | C23H34O3 |
| InChI | InChI=1S/C23H34O3/c1-14(21(25)26-4)18-7-8-19-17-6-5-15-13-16(24)9-11-22(15,2)20(17)10-12-23(18,19)3/h5-6,14,16,18-20,24H,7-13H2,1-4H3/t14?,16-,18?,19?,20?,22-,23+/m0/s1 |
| InChIKey | JWRMJERLLWQLPO-TXQYOOOLSA-N |
| Molecular Weight | 358.522 g/mol |
| SMILES | C=12C3[C@](C(C(C(=O)OC)C)CC3)(C)CCC2[C@]2(CC[C@@](CC2=CC1)(O)[H])C |