| SpectraBase Compound ID | 7u001qiQrfP |
|---|---|
| InChI | InChI=1S/C22H23F7O2/c1-19-9-2-3-17(19)16-6-4-12-11-13(5-7-14(12)15(16)8-10-19)31-18(30)20(23,24)21(25,26)22(27,28)29/h5,7,11,15-17H,2-4,6,8-10H2,1H3/t15-,16-,17+,19+/m1/s1 |
| InChIKey | KNNOXBSSLDKDAA-VXNCWWDNSA-N |
| Mol Weight | 452.41 g/mol |
| Molecular Formula | C22H23F7O2 |
| Exact Mass | 452.158627 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | B4bVBaBj6Wj |
|---|---|
| Name | Estra-1,3,5(10)-trien-3-ol, heptafluorobutanoate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 452.158627120 u |
| Formula | C22H23F7O2 |
| InChI | InChI=1S/C22H23F7O2/c1-19-9-2-3-17(19)16-6-4-12-11-13(5-7-14(12)15(16)8-10-19)31-18(30)20(23,24)21(25,26)22(27,28)29/h5,7,11,15-17H,2-4,6,8-10H2,1H3/t15-,16-,17+,19+/m1/s1 |
| InChIKey | KNNOXBSSLDKDAA-VXNCWWDNSA-N |
| Molecular Weight | 452.413 g/mol |
| SMILES | C(C(C(OC1=CC=2CC[C@@]3([C@@](C2C=C1)(CC[C@@]1(CCC[C@@]31[H])C)[H])[H])=O)(F)F)(C(F)(F)F)(F)F |