| SpectraBase Compound ID | IJSouqtRV4f |
|---|---|
| InChI | InChI=1S/C23H31Cl2NO3/c1-23-9-8-18-17-5-3-16(29-22(28)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)27/h3,5,14,18-21,27H,2,4,6-13H2,1H3 |
| InChIKey | FRPJXPJMRWBBIH-UHFFFAOYSA-N |
| Mol Weight | 440.41 g/mol |
| Molecular Formula | C23H31Cl2NO3 |
| Exact Mass | 439.168099 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | GXQvLvaxJBD |
|---|---|
| Name | Estramustine |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 439.168099259 u |
| Formula | C23H31Cl2NO3 |
| InChI | InChI=1S/C23H31Cl2NO3/c1-23-9-8-18-17-5-3-16(29-22(28)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)27/h3,5,14,18-21,27H,2,4,6-13H2,1H3 |
| InChIKey | FRPJXPJMRWBBIH-UHFFFAOYSA-N |
| Molecular Weight | 440.411 g/mol |
| SMILES | C(Cl)CN(CCCl)C(=O)OC1=CC2=C(C3C(C4C(C(O)CC4)(C)CC3)CC2)C=C1 |