| SpectraBase Compound ID | GEzsw0GcjSZ |
|---|---|
| InChI | InChI=1S/C25H36O4/c1-6-20-23(29-16(3)27)14-22-19-8-7-17-13-18(28-15(2)26)9-11-24(17,4)21(19)10-12-25(20,22)5/h6,9,11,17-23H,1,7-8,10,12-14H2,2-5H3/t17-,18-,19+,20-,21-,22-,23-,24-,25+/m0/s1 |
| InChIKey | SDRRVWQKNUZPIX-CSHQKTAISA-N |
| Mol Weight | 400.6 g/mol |
| Molecular Formula | C25H36O4 |
| Exact Mass | 400.26136 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 1HFmhLTJoKf |
|---|---|
| Name | 3.beta.,16.beta.-Dihydroxy-5.alpha.-pregna-1,20-dien-3,16-diacetate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 400.261359635 u |
| Formula | C25H36O4 |
| InChI | InChI=1S/C25H36O4/c1-6-20-23(29-16(3)27)14-22-19-8-7-17-13-18(28-15(2)26)9-11-24(17,4)21(19)10-12-25(20,22)5/h6,9,11,17-23H,1,7-8,10,12-14H2,2-5H3/t17-,18-,19+,20-,21-,22-,23-,24-,25+/m0/s1 |
| InChIKey | SDRRVWQKNUZPIX-CSHQKTAISA-N |
| Molecular Weight | 400.559 g/mol |
| SMILES | [C@@]12([C@]([C@@]3(CC[C@@]4([C@@]([C@]3(CC2)[H])(C=C[C@@](C4)(OC(=O)C)[H])C)[H])[H])(C[C@@]([C@@]1(C=C)[H])(OC(=O)C)[H])[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.963897 |