| SpectraBase Compound ID | 3vS0YsVJOip |
|---|---|
| InChI | InChI=1S/C25H38O5/c1-14(26)20-8-9-21-19-7-6-17-12-18(29-15(2)27)10-11-24(17,4)23(19)22(30-16(3)28)13-25(20,21)5/h17-23H,6-13H2,1-5H3/t17?,18-,19-,20+,21-,22+,23+,24-,25+/m0/s1 |
| InChIKey | HYQTUNRHCJOGEO-RVWZLMJISA-N |
| Mol Weight | 418.6 g/mol |
| Molecular Formula | C25H38O5 |
| Exact Mass | 418.271924 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | HpnFQqugUtV |
|---|---|
| Name | Allopregnane-3.beta.,11.alpha.-diol-20-one diacetate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 418.271924319 u |
| Formula | C25H38O5 |
| InChI | InChI=1S/C25H38O5/c1-14(26)20-8-9-21-19-7-6-17-12-18(29-15(2)27)10-11-24(17,4)23(19)22(30-16(3)28)13-25(20,21)5/h17-23H,6-13H2,1-5H3/t17?,18-,19-,20+,21-,22+,23+,24-,25+/m0/s1 |
| InChIKey | HYQTUNRHCJOGEO-RVWZLMJISA-N |
| Molecular Weight | 418.574 g/mol |
| SMILES | C12CC[C@@]3([C@@]([C@@]2(C)CC[C@@](C1)(OC(=O)C)[H])([C@](OC(C)=O)(C[C@@]1([C@@](C(C)=O)(CC[C@@]31[H])[H])C)[H])[H])[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.96001 |