| SpectraBase Compound ID | LRCHHxnX3t0 |
|---|---|
| InChI | InChI=1S/C26H40O3/c1-16(27)20-9-10-21-19-8-7-17-15-18(29-23(28)24(2,3)4)11-13-25(17,5)22(19)12-14-26(20,21)6/h7,18-22H,8-15H2,1-6H3/t18-,19-,20+,21-,22-,25-,26+/m0/s1 |
| InChIKey | PNARVLBOHNNYDN-JRMIMQNLSA-N |
| Mol Weight | 400.6 g/mol |
| Molecular Formula | C26H40O3 |
| Exact Mass | 400.297745 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 98uDfpMaVit |
|---|---|
| Name | Pregnenolone, trimethylacetate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 400.297745145 u |
| Formula | C26H40O3 |
| InChI | InChI=1S/C26H40O3/c1-16(27)20-9-10-21-19-8-7-17-15-18(29-23(28)24(2,3)4)11-13-25(17,5)22(19)12-14-26(20,21)6/h7,18-22H,8-15H2,1-6H3/t18-,19-,20+,21-,22-,25-,26+/m0/s1 |
| InChIKey | PNARVLBOHNNYDN-JRMIMQNLSA-N |
| Molecular Weight | 400.603 g/mol |
| SMILES | [C@@]12(C(C[C@](CC2)(OC(C(C)(C)C)=O)[H])=CC[C@@]2([C@@]1(CC[C@]1([C@]2(CC[C@@]1(C(C)=O)[H])[H])C)[H])[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.957954 |