| SpectraBase Compound ID | DNdU233vM3j |
|---|---|
| InChI | InChI=1S/C27H44O3/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(29)30-24-15-19(28)11-13-27(24,5)23(20)12-14-26(21,22)4/h15,17-23,28H,6-14,16H2,1-5H3/t18-,19+,20+,21-,22+,23+,26-,27-/m1/s1 |
| InChIKey | QPEAONCZSDNYMO-OLSNINGUSA-N |
| Mol Weight | 416.6 g/mol |
| Molecular Formula | C27H44O3 |
| Exact Mass | 416.329045 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | Av1PbzWaVV4 |
|---|---|
| Name | 3 beta-Hydroxy-6-oxa-7A-homocholest-4-en-7-one |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 416.329045274 u |
| Formula | C27H44O3 |
| InChI | InChI=1S/C27H44O3/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(29)30-24-15-19(28)11-13-27(24,5)23(20)12-14-26(21,22)4/h15,17-23,28H,6-14,16H2,1-5H3/t18-,19+,20+,21-,22+,23+,26-,27-/m1/s1 |
| InChIKey | QPEAONCZSDNYMO-OLSNINGUSA-N |
| Molecular Weight | 416.646 g/mol |
| SMILES | C1[C@@](C=C2[C@](C)(C1)[C@@]1([C@](CC(O2)=O)([H])[C@@]2(CC[C@@]([C@@]2(C)CC1)([C@@](CCCC(C)C)(C)[H])[H])[H])[H])(O)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.932851 |