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2.alpha.-Methyl-5.alpha.-androstan-3.alpha.-ol-17-one, trifluoroacetate

View entire compound with spectra: 1 NMR

2.alpha.-Methyl-5.alpha.-androstan-3.alpha.-ol-17-one, trifluoroacetate
SpectraBase Compound ID IJ0lPxpvh09
InChI InChI=1S/C22H31F3O3/c1-12-11-21(3)13(10-17(12)28-19(27)22(23,24)25)4-5-14-15-6-7-18(26)20(15,2)9-8-16(14)21/h12-17H,4-11H2,1-3H3
InChIKey BKHHXJMARITBBD-UHFFFAOYSA-N
Mol Weight 400.48 g/mol
Molecular Formula C22H31F3O3
Exact Mass 400.222529 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID CAN3VwnfIJ
Name 2.alpha.-Methyl-5.alpha.-androstan-3.alpha.-ol-17-one, trifluoroacetate
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 400.222529344 u
Formula C22H31F3O3
InChI InChI=1S/C22H31F3O3/c1-12-11-21(3)13(10-17(12)28-19(27)22(23,24)25)4-5-14-15-6-7-18(26)20(15,2)9-8-16(14)21/h12-17H,4-11H2,1-3H3
InChIKey BKHHXJMARITBBD-UHFFFAOYSA-N
Molecular Weight 400.482 g/mol
SMILES CC12C3C(C4C(CC3)(C)C(=O)CC4)CCC2CC(C(C1)C)OC(C(F)(F)F)=O