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Epiandrosterone (3.beta., 5.alpha.), 3-heptafluorobutyrate (ester)

View entire compound with spectra: 1 NMR

Epiandrosterone (3.beta., 5.alpha.), 3-heptafluorobutyrate (ester)
SpectraBase Compound ID 2V5WqkK50Cn
InChI InChI=1S/C23H29F7O3/c1-19-9-7-13(33-18(32)21(24,25)22(26,27)23(28,29)30)11-12(19)3-4-14-15-5-6-17(31)20(15,2)10-8-16(14)19/h12-16H,3-11H2,1-2H3
InChIKey KDDZDQBAWGEPFE-UHFFFAOYSA-N
Mol Weight 486.47 g/mol
Molecular Formula C23H29F7O3
Exact Mass 486.200492 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 8tsEOTE0HKf
Name Epiandrosterone (3.beta., 5.alpha.), 3-heptafluorobutyrate (ester)
Comments Computed using HOSE algorithm
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Exact Mass 486.200491932 u
Formula C23H29F7O3
InChI InChI=1S/C23H29F7O3/c1-19-9-7-13(33-18(32)21(24,25)22(26,27)23(28,29)30)11-12(19)3-4-14-15-5-6-17(31)20(15,2)10-8-16(14)19/h12-16H,3-11H2,1-2H3
InChIKey KDDZDQBAWGEPFE-UHFFFAOYSA-N
Molecular Weight 486.471 g/mol
SMILES C1C(CCC2(C1CCC1C2CCC2(C1CCC2=O)C)C)OC(=O)C(C(C(F)(F)F)(F)F)(F)F