| SpectraBase Compound ID | 7FHVUKsa6ud |
|---|---|
| InChI | InChI=1S/C36H58O3/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/h20,22,27,31-34,37H,3-19,21,23-26H2,1-2H3/t31-,32-,33+,34+,36+/m1/s1 |
| InChIKey | KIADYVOYCQRXRE-IMTRJTTHSA-N |
| Mol Weight | 538.9 g/mol |
| Molecular Formula | C36H58O3 |
| Exact Mass | 538.438596 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 3L7C80TjGma |
|---|---|
| Name | 1,3,5(10)-Estratrien-3,17BETA-diol 17-stearate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 538.438595725 u |
| Formula | C36H58O3 |
| InChI | InChI=1S/C36H58O3/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/h20,22,27,31-34,37H,3-19,21,23-26H2,1-2H3/t31-,32-,33+,34+,36+/m1/s1 |
| InChIKey | KIADYVOYCQRXRE-IMTRJTTHSA-N |
| Molecular Weight | 538.857 g/mol |
| SMILES | OC=1C=CC=2[C@]3(CC[C@@]4([C@](CC[C@]4([C@@]3(CCC2C1)[H])[H])(OC(CCCCCCCCCCCCCCCCC)=O)[H])C)[H] |