| SpectraBase Compound ID | LKEvO4ChZFn |
|---|---|
| InChI | InChI=1S/C28H33F5O7S.C5H5N/c1-12(34)16-6-7-17-15-5-4-13-10-14(40-41(36,37)38)8-9-27(13,2)20(15)18(11-28(16,17)3)39-26(35)19-21(29)23(31)25(33)24(32)22(19)30;1-2-4-6-5-3-1/h13-18,20H,4-11H2,1-3H3,(H,36,37,38);1-5H/t13-,14-,15+,16-,17+,18-,20-,27+,28-;/m1./s1 |
| InChIKey | FKZITLJCRNDFHR-YQHSEBOOSA-N |
| Mol Weight | 687.7 g/mol |
| Molecular Formula | C33H38F5NO7S |
| Exact Mass | 687.228915 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 1jbno8fAghf |
|---|---|
| Name | 20-OXO-11-ALPHA-(PENTAFLUOROBENZOYL)-OXY-5-BETA-PREGNAN-3-ALPHA-YL-SULFATE-PYRIDINIUM-SALT |
| Compound Number | 21 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C33H38F5NO7S |
| InChI | InChI=1S/C28H33F5O7S.C5H5N/c1-12(34)16-6-7-17-15-5-4-13-10-14(40-41(36,37)38)8-9-27(13,2)20(15)18(11-28(16,17)3)39-26(35)19-21(29)23(31)25(33)24(32)22(19)30;1-2-4-6-5-3-1/h13-18,20H,4-11H2,1-3H3,(H,36,37,38);1-5H/t13-,14-,15+,16-,17+,18-,20-,27+,28-;/m1./s1 |
| InChIKey | FKZITLJCRNDFHR-YQHSEBOOSA-N |
| Literature Reference Author | I.CERNY,M.BUDESINSKY,V.POUZAR,V.VYKLICKY,B.KRAUSOVA,L.VYKLIC KY |
| Literature Reference Citation | STEROIDS,77,1233(2012) |
| Literature Reference DOI | 10.1016/j.steroids.2012.07.004 |
| Molecular Weight | 687.719 g/mol |
| Sample ID | 70709 |
| Solvent | CDCl3 |