| SpectraBase Compound ID | 9qtmwWIXAzB |
|---|---|
| InChI | InChI=1S/C26H40O6/c1-25-11-9-18(29)14-17(25)5-6-20-21-7-8-23(26(21,2)12-10-22(20)25)32-24(30)4-3-13-31-19(15-27)16-28/h14,19-23,27-28H,3-13,15-16H2,1-2H3/t20?,21?,22?,23-,25-,26-/m0/s1 |
| InChIKey | KHHWMROXGCGTFS-YDVYPWCBSA-N |
| Mol Weight | 448.6 g/mol |
| Molecular Formula | C26H40O6 |
| Exact Mass | 448.282489 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 3tDKkwbFhUE |
|---|---|
| Name | (3'-oxo-4'-Androsten-17.beta.-yl) 4-(2''-glyceryl)-butyrate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 448.282489002 u |
| Formula | C26H40O6 |
| InChI | InChI=1S/C26H40O6/c1-25-11-9-18(29)14-17(25)5-6-20-21-7-8-23(26(21,2)12-10-22(20)25)32-24(30)4-3-13-31-19(15-27)16-28/h14,19-23,27-28H,3-13,15-16H2,1-2H3/t20?,21?,22?,23-,25-,26-/m0/s1 |
| InChIKey | KHHWMROXGCGTFS-YDVYPWCBSA-N |
| Molecular Weight | 448.600 g/mol |
| SMILES | [C@@]12(C(=CC(CC2)=O)CCC2C3CC[C@@]([C@]3(CCC12)C)(OC(=O)CCCOC(CO)CO)[H])C |