| SpectraBase Compound ID | GRoxt8V7ZQg |
|---|---|
| InChI | InChI=1S/C25H36O5/c1-15(26)19-6-7-20-18-5-4-16-14-17(30-23(29)9-8-22(27)28)10-12-24(16,2)21(18)11-13-25(19,20)3/h4,17-21H,5-14H2,1-3H3,(H,27,28)/t17-,18-,19+,20-,21-,24-,25+/m0/s1 |
| InChIKey | OZZAYJQNMKMUSD-DMISRAGPSA-N |
| Mol Weight | 416.6 g/mol |
| Molecular Formula | C25H36O5 |
| Exact Mass | 416.256274 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 8Td6rkGYqoK |
|---|---|
| Name | Pregnenolone hemisuccinate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 416.256274254 u |
| Formula | C25H36O5 |
| InChI | InChI=1S/C25H36O5/c1-15(26)19-6-7-20-18-5-4-16-14-17(30-23(29)9-8-22(27)28)10-12-24(16,2)21(18)11-13-25(19,20)3/h4,17-21H,5-14H2,1-3H3,(H,27,28)/t17-,18-,19+,20-,21-,24-,25+/m0/s1 |
| InChIKey | OZZAYJQNMKMUSD-DMISRAGPSA-N |
| Molecular Weight | 416.558 g/mol |
| SMILES | OC(CCC(O[C@]1(CC[C@@]2([C@]3(CC[C@@]4([C@](CC[C@]4([C@@]3(CC=C2C1)[H])[H])(C(=O)C)[H])C)[H])C)[H])=O)=O |