| SpectraBase Compound ID | FdePkhA82Zh |
|---|---|
| InChI | InChI=1S/C38H58O3/c1-35-17-7-5-9-23(35)11-13-25-27(35)15-19-37(3)29(25)21-31(33(37)39)41-32-22-30-26-14-12-24-10-6-8-18-36(24,2)28(26)16-20-38(30,4)34(32)40/h23-32H,5-22H2,1-4H3/t23-,24?,25-,26?,27+,28?,29+,30?,31+,32-,35+,36+,37+,38+/m1/s1 |
| InChIKey | JIKVXUUJKGLINO-UAHPLDLISA-N |
| Mol Weight | 562.9 g/mol |
| Molecular Formula | C38H58O3 |
| Exact Mass | 562.438596 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | GSFemfiCEk0 |
|---|---|
| Name | 16.beta.-(17-oxo-5.alpha.-Androstan-16.alpha.-yloxy)-5.alpha.androstan-17-one |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 562.438595725 u |
| Formula | C38H58O3 |
| InChI | InChI=1S/C38H58O3/c1-35-17-7-5-9-23(35)11-13-25-27(35)15-19-37(3)29(25)21-31(33(37)39)41-32-22-30-26-14-12-24-10-6-8-18-36(24,2)28(26)16-20-38(30,4)34(32)40/h23-32H,5-22H2,1-4H3/t23-,24?,25-,26?,27+,28?,29+,30?,31+,32-,35+,36+,37+,38+/m1/s1 |
| InChIKey | JIKVXUUJKGLINO-UAHPLDLISA-N |
| Molecular Weight | 562.879 g/mol |
| SMILES | [C@@]12([C@]([C@@]3(CC[C@@]4([C@]([C@]3(CC2)[H])(C)CCCC4)[H])[H])(C[C@@](C1=O)(O[C@]1(C([C@]2(CCC3C(C2C1)CCC1CCCC[C@]31C)C)=O)[H])[H])[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.959429 |