| SpectraBase Compound ID | 8j7zGSWe6iQ |
|---|---|
| InChI | InChI=1S/C24H22F10O4/c1-20-9-8-14-13-5-3-12(37-18(35)21(25,26)23(29,30)31)10-11(13)2-4-15(14)16(20)6-7-17(20)38-19(36)22(27,28)24(32,33)34/h3,5,10,14-17H,2,4,6-9H2,1H3 |
| InChIKey | JYKXKZJIOJLRNL-UHFFFAOYSA-N |
| Mol Weight | 564.42 g/mol |
| Molecular Formula | C24H22F10O4 |
| Exact Mass | 564.135841 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 6jOBcT6X6Dd |
|---|---|
| Name | .alpha.-Estradiol, bis(pentafluoropropionate) |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 564.135840814 u |
| Formula | C24H22F10O4 |
| InChI | InChI=1S/C24H22F10O4/c1-20-9-8-14-13-5-3-12(37-18(35)21(25,26)23(29,30)31)10-11(13)2-4-15(14)16(20)6-7-17(20)38-19(36)22(27,28)24(32,33)34/h3,5,10,14-17H,2,4,6-9H2,1H3 |
| InChIKey | JYKXKZJIOJLRNL-UHFFFAOYSA-N |
| Molecular Weight | 564.420 g/mol |
| SMILES | C12(C(C3CCC4=C(C3CC1)C=CC(=C4)OC(C(C(F)(F)F)(F)F)=O)CCC2OC(C(C(F)(F)F)(F)F)=O)C |