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Pregnan-3.alpha.-ol-20-one, 2-ethylbutyrate

View entire compound with spectra: 1 NMR

Pregnan-3.alpha.-ol-20-one, 2-ethylbutyrate
SpectraBase Compound ID ATxP4IhIudb
InChI InChI=1S/C27H44O3/c1-6-18(7-2)25(29)30-20-12-14-26(4)19(16-20)8-9-21-23-11-10-22(17(3)28)27(23,5)15-13-24(21)26/h18-24H,6-16H2,1-5H3
InChIKey VYKFDAHXKZXRNK-UHFFFAOYSA-N
Mol Weight 416.6 g/mol
Molecular Formula C27H44O3
Exact Mass 416.329045 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID CqngHO0wT35
Name Pregnan-3.alpha.-ol-20-one, 2-ethylbutyrate
Comments Computed using HOSE algorithm
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Exact Mass 416.329045274 u
Formula C27H44O3
InChI InChI=1S/C27H44O3/c1-6-18(7-2)25(29)30-20-12-14-26(4)19(16-20)8-9-21-23-11-10-22(17(3)28)27(23,5)15-13-24(21)26/h18-24H,6-16H2,1-5H3
InChIKey VYKFDAHXKZXRNK-UHFFFAOYSA-N
Molecular Weight 416.646 g/mol
SMILES C1CC2(C(CC1OC(C(CC)CC)=O)CCC1C2CCC2(C1CCC2C(=O)C)C)C