| SpectraBase Compound ID | I9qLDgeCNWW |
|---|---|
| InChI | InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h15,17-18,21-25,29H,6-14,16H2,1-5H3/t18-,21-,22+,23+,24+,25+,26+,27-/m1/s1 |
| InChIKey | IOIZWEJGGCZDOL-BXLWXSRCSA-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 | 3JX2UeIX0Y7 |
|---|---|
| Name | Cholest-4-en-3-one, 7-hydroxy-, (7.beta.)- |
| 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)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h15,17-18,21-25,29H,6-14,16H2,1-5H3/t18-,21-,22+,23+,24+,25+,26+,27-/m1/s1 |
| InChIKey | IOIZWEJGGCZDOL-BXLWXSRCSA-N |
| Molecular Weight | 400.647 g/mol |
| SMILES | C1(CC[C@@]2(C)C(=C1)C[C@@]([C@]1([C@@]3(CC[C@@]([C@@]3(C)CC[C@]21[H])([C@@](CCCC(C)C)(C)[H])[H])[H])[H])(O)[H])=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.919076 |