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3-Thioacetoxycholest-4-one

View entire compound with spectra: 1 NMR, and 1 FTIR

3-Thioacetoxycholest-4-one
SpectraBase Compound ID ERFNpDgUfiN
InChI InChI=1S/C29H48OS/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(30-21(4)31)14-16-28(22,5)27(24)15-17-29(25,26)6/h18-20,23-27H,7-17H2,1-6H3
InChIKey BKUNAQXRDHIMCG-UHFFFAOYSA-N
Mol Weight 444.8 g/mol
Molecular Formula C29H48OS
Exact Mass 444.342587 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID FaQGRUQwzD0
Name 3-Thioacetoxycholest-4-one
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 444.342587339 u
Formula C29H48OS
InChI InChI=1S/C29H48OS/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(30-21(4)31)14-16-28(22,5)27(24)15-17-29(25,26)6/h18-20,23-27H,7-17H2,1-6H3
InChIKey BKUNAQXRDHIMCG-UHFFFAOYSA-N
Molecular Weight 444.762 g/mol
SMILES C1(CCC2(C(=C1)CCC1C2CCC2(C1CCC2C(CCCC(C)C)C)C)C)OC(C)=S
Spectrum/Structure Validation Score (Vapor Phase IR) 0.931185