| SpectraBase Compound ID | 4RP0ilwV2a0 |
|---|---|
| InChI | InChI=1S/C22H30O4/c1-13(23)26-15-8-10-21(2)14(12-15)4-5-16-17-6-7-19(20(24)25)22(17,3)11-9-18(16)21/h4,7,15-18H,5-6,8-12H2,1-3H3,(H,24,25)/t15-,16-,17-,18-,21-,22-/m0/s1 |
| InChIKey | XTINFMPTFDILCU-CSOYKPOESA-N |
| Mol Weight | 358.48 g/mol |
| Molecular Formula | C22H30O4 |
| Exact Mass | 358.214409 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | EPhqsEh7Cq1 |
|---|---|
| Name | 5,16-Androstadien-3B-ol-17-carboxylic acid 3-acetate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 358.214409442 u |
| Formula | C22H30O4 |
| InChI | InChI=1S/C22H30O4/c1-13(23)26-15-8-10-21(2)14(12-15)4-5-16-17-6-7-19(20(24)25)22(17,3)11-9-18(16)21/h4,7,15-18H,5-6,8-12H2,1-3H3,(H,24,25)/t15-,16-,17-,18-,21-,22-/m0/s1 |
| InChIKey | XTINFMPTFDILCU-CSOYKPOESA-N |
| Molecular Weight | 358.478 g/mol |
| SMILES | OC(C1=CC[C@]2([C@@]3(CC=C4C[C@](CC[C@@]4([C@]3(CC[C@]12C)[H])C)(OC(C)=O)[H])[H])[H])=O |