| SpectraBase Compound ID | Ebnafq00x78 |
|---|---|
| InChI | InChI=1S/C28H34O3/c1-18(29)23-11-12-24-22-10-9-20-17-21(31-26(30)19-7-5-4-6-8-19)13-15-27(20,2)25(22)14-16-28(23,24)3/h4-10,21,23-25H,11-17H2,1-3H3/t21-,23+,24-,25-,27-,28+/m0/s1 |
| InChIKey | CKBKDCLYDOXGBK-CNEARABMSA-N |
| Mol Weight | 418.6 g/mol |
| Molecular Formula | C28H34O3 |
| Exact Mass | 418.250795 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 1P2pw0ICO86 |
|---|---|
| Name | Pregna-5,7-diene-3.beta.-ol-20-one benzoate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 418.250794952 u |
| Formula | C28H34O3 |
| InChI | InChI=1S/C28H34O3/c1-18(29)23-11-12-24-22-10-9-20-17-21(31-26(30)19-7-5-4-6-8-19)13-15-27(20,2)25(22)14-16-28(23,24)3/h4-10,21,23-25H,11-17H2,1-3H3/t21-,23+,24-,25-,27-,28+/m0/s1 |
| InChIKey | CKBKDCLYDOXGBK-CNEARABMSA-N |
| Molecular Weight | 418.577 g/mol |
| SMILES | C1=CC=CC=C1C(=O)O[C@@]1(CC=2[C@@](C)([C@@]3([H])CC[C@@]4([C@@](C(=O)C)(CC[C@]4(C3=CC2)[H])[H])C)CC1)[H] |