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5.alpha.-Androstan-17.beta.-ol-3-one, chlorodifluoroacetate

View entire compound with spectra: 1 NMR

5.alpha.-Androstan-17.beta.-ol-3-one, chlorodifluoroacetate
SpectraBase Compound ID IsxfV9HItFf
InChI InChI=1S/C21H29ClF2O3/c1-19-9-7-13(25)11-12(19)3-4-14-15-5-6-17(27-18(26)21(22,23)24)20(15,2)10-8-16(14)19/h12,14-17H,3-11H2,1-2H3
InChIKey HHOMPIUQJGZSAN-UHFFFAOYSA-N
Mol Weight 402.91 g/mol
Molecular Formula C21H29ClF2O3
Exact Mass 402.177329 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID BLXtJgJgYdf
Name 5.alpha.-Androstan-17.beta.-ol-3-one, chlorodifluoroacetate
Comments Computed using HOSE algorithm
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Exact Mass 402.177328817 u
Formula C21H29ClF2O3
InChI InChI=1S/C21H29ClF2O3/c1-19-9-7-13(25)11-12(19)3-4-14-15-5-6-17(27-18(26)21(22,23)24)20(15,2)10-8-16(14)19/h12,14-17H,3-11H2,1-2H3
InChIKey HHOMPIUQJGZSAN-UHFFFAOYSA-N
Molecular Weight 402.910 g/mol
SMILES CC12CCC(CC2CCC2C1CCC1(C)C2CCC1OC(C(F)(F)Cl)=O)=O