| SpectraBase Compound ID | 5tCuwv9TUFb |
|---|---|
| InChI | InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(29)24-15-19(28)11-13-27(24,5)23(20)12-14-26(21,22)4/h16-19,21-24,28H,6-15H2,1-5H3/t18-,19+,21-,22+,23+,24-,26-,27-/m1/s1 |
| InChIKey | AVFLDWQHIWZEHL-DYRJEOCBSA-N |
| Mol Weight | 400.6 g/mol |
| Molecular Formula | C27H44O2 |
| Exact Mass | 400.334131 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | Btawrt3YUex |
|---|---|
| Name | 5.alpha.-Cholest-7-ene-3.beta.-ol-6-one |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 400.334130655 u |
| Formula | C27H44O2 |
| InChI | InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(29)24-15-19(28)11-13-27(24,5)23(20)12-14-26(21,22)4/h16-19,21-24,28H,6-15H2,1-5H3/t18-,19+,21-,22+,23+,24-,26-,27-/m1/s1 |
| InChIKey | AVFLDWQHIWZEHL-DYRJEOCBSA-N |
| Molecular Weight | 400.647 g/mol |
| SMILES | [C@]1(CC[C@]2([C@](C1)(C(C=C1[C@@]2(CC[C@]2([C@]1(CC[C@@]2([C@@](CCCC(C)C)(C)[H])[H])[H])C)[H])=O)[H])C)(O)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.922813 |