| SpectraBase Compound ID | 1kfFT7forKR |
|---|---|
| InChI | InChI=1S/C25H32O3/c1-6-25(27)14-12-21-20-9-7-16-15-17(28-22(26)23(2,3)4)8-10-18(16)19(20)11-13-24(21,25)5/h1,8,10,15,19-21,27H,7,9,11-14H2,2-5H3/t19-,20-,21+,24+,25+/m1/s1 |
| InChIKey | VQZVQXQHUCWKSS-KVVYYFANSA-N |
| Mol Weight | 380.5 g/mol |
| Molecular Formula | C25H32O3 |
| Exact Mass | 380.235145 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | EpnvLVRG4zn |
|---|---|
| Name | 17.alpha.-Ethynylestradiol, 3-(trimethylacetate) |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 380.235144887 u |
| Formula | C25H32O3 |
| InChI | InChI=1S/C25H32O3/c1-6-25(27)14-12-21-20-9-7-16-15-17(28-22(26)23(2,3)4)8-10-18(16)19(20)11-13-24(21,25)5/h1,8,10,15,19-21,27H,7,9,11-14H2,2-5H3/t19-,20-,21+,24+,25+/m1/s1 |
| InChIKey | VQZVQXQHUCWKSS-KVVYYFANSA-N |
| Molecular Weight | 380.528 g/mol |
| SMILES | C1(=CC=C2C(=C1)CC[C@]1([C@@]3(CC[C@]([C@@]3(C)CC[C@]21[H])(C#C)O)[H])[H])OC(C(C)(C)C)=O |