| SpectraBase Compound ID | LSyAYbd9w8w |
|---|---|
| InChI | InChI=1S/C27H48O2/c1-17(2)7-6-8-18(3)22-11-12-23-21-10-9-19-15-20(28)16-25(29)27(19,5)24(21)13-14-26(22,23)4/h17-25,28-29H,6-16H2,1-5H3/t18-,19+,20-,21+,22-,23+,24+,25+,26-,27+/m1/s1 |
| InChIKey | QKKCBCJYKCUZIS-INFCVREISA-N |
| Mol Weight | 404.7 g/mol |
| Molecular Formula | C27H48O2 |
| Exact Mass | 404.365431 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | ZcjDzExY9F |
|---|---|
| Name | 5-alpha-Cholestan-1-alpha,3-beta-diol |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 404.365430784 u |
| Formula | C27H48O2 |
| InChI | InChI=1S/C27H48O2/c1-17(2)7-6-8-18(3)22-11-12-23-21-10-9-19-15-20(28)16-25(29)27(19,5)24(21)13-14-26(22,23)4/h17-25,28-29H,6-16H2,1-5H3/t18-,19+,20-,21+,22-,23+,24+,25+,26-,27+/m1/s1 |
| InChIKey | QKKCBCJYKCUZIS-INFCVREISA-N |
| Molecular Weight | 404.679 g/mol |
| SMILES | [C@]1(O)([C@@]2([C@@]3([C@@]([C@]4([C@](CC3)([C@@]([C@@](CCCC(C)C)(C)[H])(CC4)[H])C)[H])([H])CC[C@]2(C[C@](C1)(O)[H])[H])[H])C)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.863089 |