| SpectraBase Compound ID | pjJBW3c2em |
|---|---|
| InChI | InChI=1S/C23H32Cl2NO6P/c1-23-9-8-18-17-5-3-16(31-22(27)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)32-33(28,29)30/h3,5,14,18-21H,2,4,6-13H2,1H3,(H2,28,29,30)/t18-,19-,20+,21+,23+/m1/s1 |
| InChIKey | ADFOJJHRTBFFOF-RBRWEJTLSA-N |
| Mol Weight | 520.4 g/mol |
| Molecular Formula | C23H32Cl2NO6P |
| Exact Mass | 519.13443 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 5ztOMwPnfXF |
|---|---|
| Name | Estramustine phosphate in kbr |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 519.134430146 u |
| Formula | C23H32Cl2NO6P |
| InChI | InChI=1S/C23H32Cl2NO6P/c1-23-9-8-18-17-5-3-16(31-22(27)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)32-33(28,29)30/h3,5,14,18-21H,2,4,6-13H2,1H3,(H2,28,29,30)/t18-,19-,20+,21+,23+/m1/s1 |
| InChIKey | ADFOJJHRTBFFOF-RBRWEJTLSA-N |
| Molecular Weight | 520.390 g/mol |
| SMILES | OP(O[C@]1(CC[C@@]2([C@@]1(CC[C@]1([C@]2(CCC2=CC(=CC=C12)OC(=O)N(CCCl)CCCl)[H])[H])C)[H])[H])(=O)O |