| SpectraBase Compound ID | 5MR1NBUA287 |
|---|---|
| InChI | InChI=1S/C25H36O7/c1-13(26)31-16-9-10-24(3)15(11-16)5-6-17-18-7-8-19(22(23(29)30)32-14(2)27)25(18,4)12-20(28)21(17)24/h15-19,21-22H,5-12H2,1-4H3,(H,29,30)/t15-,16-,17+,18+,19-,21-,22-,24+,25+/m1/s1 |
| InChIKey | UQDCTELYBPUWFG-VSAOOPNQSA-N |
| Mol Weight | 448.6 g/mol |
| Molecular Formula | C25H36O7 |
| Exact Mass | 448.246103 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 4JU0oKZaDka |
|---|---|
| Name | 3Alpha,20ALPHA-dihydroxy-11-oxo-5beta-pregnan-21-oic acid, diacetate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 448.246103492 u |
| Formula | C25H36O7 |
| InChI | InChI=1S/C25H36O7/c1-13(26)31-16-9-10-24(3)15(11-16)5-6-17-18-7-8-19(22(23(29)30)32-14(2)27)25(18,4)12-20(28)21(17)24/h15-19,21-22H,5-12H2,1-4H3,(H,29,30)/t15-,16-,17+,18+,19-,21-,22-,24+,25+/m1/s1 |
| InChIKey | UQDCTELYBPUWFG-VSAOOPNQSA-N |
| Molecular Weight | 448.556 g/mol |
| SMILES | OC([C@@]([C@]1(CC[C@]2([C@@]3(CC[C@@]4(C[C@@](CC[C@@]4([C@]3(C(C[C@]12C)=O)[H])C)(OC(C)=O)[H])[H])[H])[H])[H])(OC(C)=O)[H])=O |