| SpectraBase Compound ID | 261wNgZNFij |
|---|---|
| InChI | InChI=1S/C27H44O5/c1-16(6-11-25(30)31-5)21-9-10-22-20-8-7-18-14-19(32-17(2)28)12-13-26(18,3)23(20)15-24(29)27(21,22)4/h16,18-24,29H,6-15H2,1-5H3/t16-,18-,19-,20+,21-,22+,23+,24+,26+,27-/m1/s1 |
| InChIKey | FVYCOKNQUSFTBH-RFTNVYQZSA-N |
| Mol Weight | 448.6 g/mol |
| Molecular Formula | C27H44O5 |
| Exact Mass | 448.318875 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | IKbzLOxqr2X |
|---|---|
| Name | 5Beta-cholanic acid-3alpha, 12ALPHA-diol 3-acetate methyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 448.318874512 u |
| Formula | C27H44O5 |
| InChI | InChI=1S/C27H44O5/c1-16(6-11-25(30)31-5)21-9-10-22-20-8-7-18-14-19(32-17(2)28)12-13-26(18,3)23(20)15-24(29)27(21,22)4/h16,18-24,29H,6-15H2,1-5H3/t16-,18-,19-,20+,21-,22+,23+,24+,26+,27-/m1/s1 |
| InChIKey | FVYCOKNQUSFTBH-RFTNVYQZSA-N |
| Molecular Weight | 448.644 g/mol |
| SMILES | O[C@@]1([C@@]2([C@](CC[C@]2([C@@]2(CC[C@@]3(C[C@@](CC[C@@]3([C@]2(C1)[H])C)(OC(C)=O)[H])[H])[H])[H])([C@@](CCC(=O)OC)(C)[H])[H])C)[H] |