| SpectraBase Compound ID | CPjelV6S3JF |
|---|---|
| InChI | InChI=1S/C25H40O3/c1-16(2)5-10-23(27)28-18-11-13-24(3)17(15-18)6-7-19-20-8-9-22(26)25(20,4)14-12-21(19)24/h6,16,18-22,26H,5,7-15H2,1-4H3/t18-,19-,20-,21-,22?,24-,25-/m0/s1 |
| InChIKey | JQFQMHDBWRCJOP-WVBRLFSISA-N |
| Mol Weight | 388.6 g/mol |
| Molecular Formula | C25H40O3 |
| Exact Mass | 388.297745 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | DHsPkeztpM0 |
|---|---|
| Name | 5-Androstene-3.beta.,7.beta.-diol 3-isocaproate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 388.297745145 u |
| Formula | C25H40O3 |
| InChI | InChI=1S/C25H40O3/c1-16(2)5-10-23(27)28-18-11-13-24(3)17(15-18)6-7-19-20-8-9-22(26)25(20,4)14-12-21(19)24/h6,16,18-22,26H,5,7-15H2,1-4H3/t18-,19-,20-,21-,22?,24-,25-/m0/s1 |
| InChIKey | JQFQMHDBWRCJOP-WVBRLFSISA-N |
| Molecular Weight | 388.592 g/mol |
| SMILES | [C@]1(CC[C@]2(C(C1)=CC[C@@]1([C@@]2(CC[C@]2([C@]1(CCC2O)[H])C)[H])[H])C)(OC(=O)CCC(C)C)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.892122 |