| SpectraBase Compound ID | Dd46mr0v9ou |
|---|---|
| InChI | InChI=1S/C28H34O4/c1-27-17-25(29-2)26-22-11-9-21(30-18-19-6-4-3-5-7-19)16-20(22)8-10-23(26)24(27)12-13-28(27)31-14-15-32-28/h3-7,9,11,16,23-26H,8,10,12-15,17-18H2,1-2H3/t23-,24-,25?,26+,27-/m0/s1 |
| InChIKey | GWNIHZINGBPZQR-WXHPFTIMSA-N |
| Mol Weight | 434.6 g/mol |
| Molecular Formula | C28H34O4 |
| Exact Mass | 434.24571 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | H38pbzjwxSc |
|---|---|
| Name | 3-Benzyloxy-11-methoxy-17,17-(ethylenedioxy)estra-1,3,5(10)-triene |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 434.245709571 u |
| Formula | C28H34O4 |
| InChI | InChI=1S/C28H34O4/c1-27-17-25(29-2)26-22-11-9-21(30-18-19-6-4-3-5-7-19)16-20(22)8-10-23(26)24(27)12-13-28(27)31-14-15-32-28/h3-7,9,11,16,23-26H,8,10,12-15,17-18H2,1-2H3/t23-,24-,25?,26+,27-/m0/s1 |
| InChIKey | GWNIHZINGBPZQR-WXHPFTIMSA-N |
| Molecular Weight | 434.576 g/mol |
| SMILES | C=1(C=CC2=C(C1)CC[C@]1([C@@]3(CCC4([C@@]3(C)CC([C@]21[H])OC)OCCO4)[H])[H])OCC=1C=CC=CC1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.824119 |