| SpectraBase Compound ID | 5fefGF8odkh |
|---|---|
| InChI | InChI=1S/C22H30O4/c1-13(23)26-12-15-11-20-19-6-4-14-10-16(25-3)5-7-17(14)18(19)8-9-22(20,2)21(15)24/h5,7,10,15,18-21,24H,4,6,8-9,11-12H2,1-3H3/t15-,18-,19-,20+,21-,22-/m1/s1 |
| InChIKey | SCYCPCSGKWLNJQ-SHIYXCHUSA-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 | LC5hzFgCf9e |
|---|---|
| Name | 16.beta.-(Acetoxymethyl)-3-methoxy-13.alpha.-estra-1,3,5(10)-trien-17.alpha.-ol |
| 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)26-12-15-11-20-19-6-4-14-10-16(25-3)5-7-17(14)18(19)8-9-22(20,2)21(15)24/h5,7,10,15,18-21,24H,4,6,8-9,11-12H2,1-3H3/t15-,18-,19-,20+,21-,22-/m1/s1 |
| InChIKey | SCYCPCSGKWLNJQ-SHIYXCHUSA-N |
| Molecular Weight | 358.478 g/mol |
| SMILES | C=1(C=CC2=C(C1)CC[C@]1([C@@]3(C[C@@]([C@]([C@]3(C)CC[C@]21[H])(O)[H])(COC(=O)C)[H])[H])[H])OC |