| SpectraBase Compound ID | DIQ4BJ5jlLm |
|---|---|
| InChI | InChI=1S/C26H38O4/c1-5-12-29-20-14-18-13-19(30-17(3)28)6-7-21(18)22-10-11-26(4)24(16(2)27)8-9-25(26)23(22)15-20/h5,19-20,22-25H,1,6-15H2,2-4H3/t19-,20-,22+,23+,24+,25-,26+/m0/s1 |
| InChIKey | XPMTXEYFIBZUKE-SBCXBQJGSA-N |
| Mol Weight | 414.6 g/mol |
| Molecular Formula | C26H38O4 |
| Exact Mass | 414.27701 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | FuRFw6mOtmw |
|---|---|
| Name | 3A-Acetoxy-B-homo-6as-allyloxy-pregna-5(10)-en-20-one |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 414.277009700 u |
| Formula | C26H38O4 |
| InChI | InChI=1S/C26H38O4/c1-5-12-29-20-14-18-13-19(30-17(3)28)6-7-21(18)22-10-11-26(4)24(16(2)27)8-9-25(26)23(22)15-20/h5,19-20,22-25H,1,6-15H2,2-4H3/t19-,20-,22+,23+,24+,25-,26+/m0/s1 |
| InChIKey | XPMTXEYFIBZUKE-SBCXBQJGSA-N |
| Molecular Weight | 414.586 g/mol |
| SMILES | C1[C@@](CC=2C[C@@](C[C@@]3([C@]([H])(CC[C@@]4([C@](CC[C@@]34[H])(C(C)=O)[H])C)C2C1)[H])(OCC=C)[H])(OC(=O)C)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.871974 |