| SpectraBase Compound ID | 3Reo6ki1xsd |
|---|---|
| InChI | InChI=1S/C30H52O/c1-20(2)10-9-11-21(3)23-13-14-24-22-12-15-26-27(4,5)30(8,31)19-18-29(26,7)25(22)16-17-28(23,24)6/h12,20-21,23-26,31H,9-11,13-19H2,1-8H3/t21-,23-,24+,25+,26?,28-,29-,30-/m1/s1 |
| InChIKey | CSDNJNDPTPJHNN-JABVBKFGSA-N |
| Mol Weight | 428.7 g/mol |
| Molecular Formula | C30H52O |
| Exact Mass | 428.401816 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | L1WErfeEdkC |
|---|---|
| Name | (3.alpha.,5.alpha.)-3,4,4-Ttmethylcholest-7-en-3-ol |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 428.401816293 u |
| Formula | C30H52O |
| InChI | InChI=1S/C30H52O/c1-20(2)10-9-11-21(3)23-13-14-24-22-12-15-26-27(4,5)30(8,31)19-18-29(26,7)25(22)16-17-28(23,24)6/h12,20-21,23-26,31H,9-11,13-19H2,1-8H3/t21-,23-,24+,25+,26?,28-,29-,30-/m1/s1 |
| InChIKey | CSDNJNDPTPJHNN-JABVBKFGSA-N |
| Molecular Weight | 428.745 g/mol |
| SMILES | C1=2[C@@]([C@]3(CC[C@](C(C3CC2)(C)C)(O)C)C)(CC[C@]2([C@]1(CC[C@@]2([C@@](CCCC(C)C)(C)[H])[H])[H])C)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.951681 |