| SpectraBase Compound ID | JEqExOun5pX |
|---|---|
| InChI | InChI=1S/C27H45NO/c1-18(2)7-6-8-19(3)22-11-12-23-21-10-9-20-17-25(29)28-16-15-26(20,4)24(21)13-14-27(22,23)5/h17-19,21-24H,6-16H2,1-5H3,(H,28,29)/t19-,21+,22-,23+,24+,26+,27-/m1/s1 |
| InChIKey | FKEMOURCBNXSDQ-HZPUXBNGSA-N |
| Mol Weight | 399.7 g/mol |
| Molecular Formula | C27H45NO |
| Exact Mass | 399.350115 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | Dy0LEmrfwhC |
|---|---|
| Name | 3-aza-A-Homo-cholest-4A-en-4-one |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 399.350115072 u |
| Formula | C27H45NO |
| InChI | InChI=1S/C27H45NO/c1-18(2)7-6-8-19(3)22-11-12-23-21-10-9-20-17-25(29)28-16-15-26(20,4)24(21)13-14-27(22,23)5/h17-19,21-24H,6-16H2,1-5H3,(H,28,29)/t19-,21+,22-,23+,24+,26+,27-/m1/s1 |
| InChIKey | FKEMOURCBNXSDQ-HZPUXBNGSA-N |
| Molecular Weight | 399.663 g/mol |
| SMILES | C1(NCC[C@]2(C(=C1)CC[C@]1([C@]3([C@](CC[C@]21[H])([C@](CC3)([C@@](CCCC(C)C)(C)[H])[H])C)[H])[H])C)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.881017 |