![3-[2'-(Methoxyethoxy)methoxy]estra-1',3',5'(10')-trien-17'-yloxy]propyl benzoate](/api/spectrum/Hnuq0PtSQrH/structure.png?h=300&w=458 "3-[2'-(Methoxyethoxy)methoxy]estra-1',3',5'(10')-trien-17'-yloxy]propyl benzoate")
| SpectraBase Compound ID | 5PVKyDqLW1f |
|---|---|
| InChI | InChI=1S/C32H42O6/c1-32-16-15-26-27(12-10-23-9-11-25(21-28(23)26)38-22-35-20-19-34-2)29(32)13-14-30(32)36-17-6-18-37-31(33)24-7-4-3-5-8-24/h3-5,7-9,11,21,26-27,29-30H,6,10,12-20,22H2,1-2H3/t26-,27+,29-,30?,32-/m0/s1 |
| InChIKey | BDSOTIYFCFRKFU-OWUMYZEXSA-N |
| Mol Weight | 522.7 g/mol |
| Molecular Formula | C32H42O6 |
| Exact Mass | 522.298139 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | Hnuq0PtSQrH |
|---|---|
| Name | 3-[2'-(Methoxyethoxy)methoxy]estra-1',3',5'(10')-trien-17'-yloxy]propyl benzoate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 522.298139066 u |
| Formula | C32H42O6 |
| InChI | InChI=1S/C32H42O6/c1-32-16-15-26-27(12-10-23-9-11-25(21-28(23)26)38-22-35-20-19-34-2)29(32)13-14-30(32)36-17-6-18-37-31(33)24-7-4-3-5-8-24/h3-5,7-9,11,21,26-27,29-30H,6,10,12-20,22H2,1-2H3/t26-,27+,29-,30?,32-/m0/s1 |
| InChIKey | BDSOTIYFCFRKFU-OWUMYZEXSA-N |
| Molecular Weight | 522.682 g/mol |
| SMILES | [C@@]12([C@]([C@]3([C@](C=4C=C(OCOCCOC)C=CC4CC3)([H])CC2)[H])(CCC1OCCCOC(=O)C1=CC=CC=C1)[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.824138 |