| SpectraBase Compound ID | H1Lq02r9z35 |
|---|---|
| InChI | InChI=1S/C36H54O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-35(38)39-34-24-23-33-32-21-19-28-27-29(37)20-22-30(28)31(32)25-26-36(33,34)2/h7-8,10-11,20,22,27,31-34,37H,3-6,9,12-19,21,23-26H2,1-2H3/b8-7+,11-10+/t31-,32-,33+,34+,36+/m1/s1 |
| InChIKey | ZKOPZTCQEFIZRT-VRFFBNMLSA-N |
| Mol Weight | 534.8 g/mol |
| Molecular Formula | C36H54O3 |
| Exact Mass | 534.407296 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 4WWCzpSTCqp |
|---|---|
| Name | Estradiol 17-linoleate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 534.407295596 u |
| Formula | C36H54O3 |
| InChI | InChI=1S/C36H54O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-35(38)39-34-24-23-33-32-21-19-28-27-29(37)20-22-30(28)31(32)25-26-36(33,34)2/h7-8,10-11,20,22,27,31-34,37H,3-6,9,12-19,21,23-26H2,1-2H3/b8-7+,11-10+/t31-,32-,33+,34+,36+/m1/s1 |
| InChIKey | ZKOPZTCQEFIZRT-VRFFBNMLSA-N |
| Molecular Weight | 534.825 g/mol |
| SMILES | OC=1C=CC=2[C@]3(CC[C@@]4([C@](CC[C@]4([C@@]3(CCC2C1)[H])[H])(OC(CCCCCCC\C=C\C\C=C\CCCCC)=O)[H])C)[H] |