| SpectraBase Compound ID | Liv7rXjlxHQ |
|---|---|
| InChI | InChI=1S/C29H42O3/c1-4-5-6-7-8-9-10-11-21-18-22-19-23(31)12-13-24(22)25-16-17-29(3)26(28(21)25)14-15-27(29)32-20(2)30/h4,12-13,19,21,25-28,31H,1,5-11,14-18H2,2-3H3/t21-,25-,26+,27+,28-,29+/m1/s1 |
| InChIKey | PUZXXCRJOZATHD-LIHJZYAESA-N |
| Mol Weight | 438.7 g/mol |
| Molecular Formula | C29H42O3 |
| Exact Mass | 438.313395 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | Ed02Ae1xAzQ |
|---|---|
| Name | Fulvestrant-A (-C5H7F5SO) ac |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 438.313395209 u |
| Formula | C29H42O3 |
| InChI | InChI=1S/C29H42O3/c1-4-5-6-7-8-9-10-11-21-18-22-19-23(31)12-13-24(22)25-16-17-29(3)26(28(21)25)14-15-27(29)32-20(2)30/h4,12-13,19,21,25-28,31H,1,5-11,14-18H2,2-3H3/t21-,25-,26+,27+,28-,29+/m1/s1 |
| InChIKey | PUZXXCRJOZATHD-LIHJZYAESA-N |
| Molecular Weight | 438.652 g/mol |
| SMILES | [C@@]12([C@]3([C@@]([C@](CC3)(OC(=O)C)[H])(CC[C@@]1(C=1C(C[C@]2(CCCCCCCC=C)[H])=CC(=CC1)O)[H])C)[H])[H] |