| SpectraBase Compound ID | FxLrGhHidxi |
|---|---|
| InChI | InChI=1S/C20H28O3/c1-12(21)23-19-8-7-18-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h4,6,13,15-19H,3,5,7-11H2,1-2H3/t13-,15-,16+,17+,18-,19+,20-/m0/s1 |
| InChIKey | YKUCUACTZARKBX-ULBBQPHTSA-N |
| Mol Weight | 316.44 g/mol |
| Molecular Formula | C20H28O3 |
| Exact Mass | 316.203845 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 8MVvkwymRTC |
|---|---|
| Name | 5-alpha,Delta-1-3-oxo-17-alpha-hydroxy-17-acetyl-estrane |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 316.203844759 u |
| Formula | C20H28O3 |
| InChI | InChI=1S/C20H28O3/c1-12(21)23-19-8-7-18-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h4,6,13,15-19H,3,5,7-11H2,1-2H3/t13-,15-,16+,17+,18-,19+,20-/m0/s1 |
| InChIKey | YKUCUACTZARKBX-ULBBQPHTSA-N |
| Molecular Weight | 316.441 g/mol |
| SMILES | [C@@]12([C@]([C@@]3(CC[C@@]4([C@@]([C@]3(CC2)[H])(C=CC(C4)=O)[H])[H])[H])(CC[C@]1(OC(=O)C)[H])[H])C |