| SpectraBase Compound ID | 9XK1JRnNhwq |
|---|---|
| InChI | InChI=1S/C26H32O8/c1-26-13-12-18-17-5-3-16(33-24(31)10-8-22(27)28)14-15(17)2-4-19(18)20(26)6-7-21(26)34-25(32)11-9-23(29)30/h3,5,14,18-21H,2,4,6-13H2,1H3,(H,27,28)(H,29,30)/t18-,19-,20+,21+,26+/m1/s1 |
| InChIKey | DPWNSCRGMIGXAT-YDCHLWPWSA-N |
| Mol Weight | 472.5 g/mol |
| Molecular Formula | C26H32O8 |
| Exact Mass | 472.209718 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 7O1vPLe22OK |
|---|---|
| Name | 17Beta-estradiol dihemisuccinate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 472.209717982 u |
| Formula | C26H32O8 |
| InChI | InChI=1S/C26H32O8/c1-26-13-12-18-17-5-3-16(33-24(31)10-8-22(27)28)14-15(17)2-4-19(18)20(26)6-7-21(26)34-25(32)11-9-23(29)30/h3,5,14,18-21H,2,4,6-13H2,1H3,(H,27,28)(H,29,30)/t18-,19-,20+,21+,26+/m1/s1 |
| InChIKey | DPWNSCRGMIGXAT-YDCHLWPWSA-N |
| Molecular Weight | 472.534 g/mol |
| SMILES | OC(CCC(O[C@@]1([C@]2(CC[C@@]3(C=4C=CC(OC(CCC(O)=O)=O)=CC4CC[C@]3([C@@]2(CC1)[H])[H])[H])C)[H])=O)=O |