| SpectraBase Compound ID | 1vtQfUFBjQ9 |
|---|---|
| InChI | InChI=1S/C30H52O/c1-8-22(20(2)3)10-9-21(4)26-13-14-27-25-12-11-23-19-24(31-7)15-17-29(23,5)28(25)16-18-30(26,27)6/h8,20-28H,1,9-19H2,2-7H3/t21-,22+,23+,24+,25+,26-,27+,28+,29+,30-/m1/s1 |
| InChIKey | HGFRVLUTAJBUIS-ZKGXPGAPSA-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 | 9zmgC19L8RM |
|---|---|
| Name | Stigmast-28-ene, 3-methoxy-, (3.beta.,5.alpha.,24S)- |
| 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/c1-8-22(20(2)3)10-9-21(4)26-13-14-27-25-12-11-23-19-24(31-7)15-17-29(23,5)28(25)16-18-30(26,27)6/h8,20-28H,1,9-19H2,2-7H3/t21-,22+,23+,24+,25+,26-,27+,28+,29+,30-/m1/s1 |
| InChIKey | HGFRVLUTAJBUIS-ZKGXPGAPSA-N |
| Molecular Weight | 428.745 g/mol |
| SMILES | [C@@]12([C@]([C@@]3(CC[C@@]4([C@@]([C@]3(CC2)[H])(CC[C@](OC)(C4)[H])C)[H])[H])(CC[C@@]1([C@@](CC[C@](C=C)(C(C)C)[H])(C)[H])[H])[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.849633 |