| SpectraBase Compound ID | JQh6fl8bTMU |
|---|---|
| InChI | InChI=1S/C26H40O5/c1-16(4-9-23(28)29)19-7-8-20-18-6-5-17-15-26(30-12-13-31-26)11-10-24(17,2)21(18)14-22(27)25(19,20)3/h16-21H,4-15H2,1-3H3,(H,28,29)/t16-,17?,18+,19-,20+,21+,24+,25-/m1/s1 |
| InChIKey | XHLJCYAKBPTGQB-HQMXTFRISA-N |
| Mol Weight | 432.6 g/mol |
| Molecular Formula | C26H40O5 |
| Exact Mass | 432.287574 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 8AMpzOqlVnn |
|---|---|
| Name | 3,3-Ethylenedioxy-12-cholanic acid |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 432.287574383 u |
| Formula | C26H40O5 |
| InChI | InChI=1S/C26H40O5/c1-16(4-9-23(28)29)19-7-8-20-18-6-5-17-15-26(30-12-13-31-26)11-10-24(17,2)21(18)14-22(27)25(19,20)3/h16-21H,4-15H2,1-3H3,(H,28,29)/t16-,17?,18+,19-,20+,21+,24+,25-/m1/s1 |
| InChIKey | XHLJCYAKBPTGQB-HQMXTFRISA-N |
| Molecular Weight | 432.601 g/mol |
| SMILES | OC(CC[C@]([C@]1(CC[C@]2([C@@]3(CCC4CC5(CC[C@@]4([C@]3(CC([C@]12C)=O)[H])C)OCCO5)[H])[H])[H])(C)[H])=O |