| SpectraBase Compound ID | Jiv8PPLJTPc |
|---|---|
| InChI | InChI=1S/C26H31F5O6S.C5H5N/c1-25-9-7-13(37-38(33,34)35)11-12(25)3-4-14-15-5-6-17(26(15,2)10-8-16(14)25)36-24(32)18-19(27)21(29)23(31)22(30)20(18)28;1-2-4-6-5-3-1/h12-17H,3-11H2,1-2H3,(H,33,34,35);1-5H/t12-,13-,14+,15+,16+,17-,25+,26+;/m1./s1 |
| InChIKey | GSNZANXUGQXSAC-VJWXCKPVSA-N |
| Mol Weight | 645.68 g/mol |
| Molecular Formula | C31H36F5NO6S |
| Exact Mass | 645.21835 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | CkgvUQCRwux |
|---|---|
| Name | 17-ALPHA-(PENTAFLUOROBENZOYL)-OXY-5-BETA-ANDROSTAN-3-ALPHA-YL-SULFATE-PYRIDINIUM-SALT |
| Compound Number | 6B |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C31H36F5NO6S |
| InChI | InChI=1S/C26H31F5O6S.C5H5N/c1-25-9-7-13(37-38(33,34)35)11-12(25)3-4-14-15-5-6-17(26(15,2)10-8-16(14)25)36-24(32)18-19(27)21(29)23(31)22(30)20(18)28;1-2-4-6-5-3-1/h12-17H,3-11H2,1-2H3,(H,33,34,35);1-5H/t12-,13-,14+,15+,16+,17-,25+,26+;/m1./s1 |
| InChIKey | GSNZANXUGQXSAC-VJWXCKPVSA-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 | 645.682 g/mol |
| Sample ID | 70704 |
| Solvent | CDCl3 |