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de-A,B-25,25-(Ethylenedioxy)-27-norcholest-8-en-8-yl trifluoromethanesulphonate

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de-A,B-25,25-(Ethylenedioxy)-27-norcholest-8-en-8-yl trifluoromethanesulphonate
SpectraBase Compound ID 8fVKtRxbBIr
InChI InChI=1S/C20H31F3O5S/c1-4-19(26-12-13-27-19)11-9-14(2)15-7-8-16-17(6-5-10-18(15,16)3)28-29(24,25)20(21,22)23/h6,14-16H,4-5,7-13H2,1-3H3/t14-,15-,16+,18-/m1/s1
InChIKey VRWPDLKZRHZYBZ-XLMAVXFVSA-N
Mol Weight 440.52 g/mol
Molecular Formula C20H31F3O5S
Exact Mass 440.18443 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 6oohaewpMny
Name de-A,B-25,25-(Ethylenedioxy)-27-norcholest-8-en-8-yl trifluoromethanesulphonate
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 440.184429756 u
Formula C20H31F3O5S
InChI InChI=1S/C20H31F3O5S/c1-4-19(26-12-13-27-19)11-9-14(2)15-7-8-16-17(6-5-10-18(15,16)3)28-29(24,25)20(21,22)23/h6,14-16H,4-5,7-13H2,1-3H3/t14-,15-,16+,18-/m1/s1
InChIKey VRWPDLKZRHZYBZ-XLMAVXFVSA-N
Molecular Weight 440.518 g/mol
SMILES C(S(OC=1[C@]2([C@]([C@]([C@@](CCC3(OCCO3)CC)(C)[H])([H])CC2)(C)CCC1)[H])(=O)=O)(F)(F)F