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Cholesterol, 7-oxo-, butyrate

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

Cholesterol, 7-oxo-, butyrate
SpectraBase Compound ID CwfcMgU30ox
InChI InChI=1S/C31H50O3/c1-7-9-28(33)34-23-14-16-30(5)22(18-23)19-27(32)29-25-13-12-24(21(4)11-8-10-20(2)3)31(25,6)17-15-26(29)30/h19-21,23-26,29H,7-18H2,1-6H3
InChIKey WDYDGJPNHRXYHO-UHFFFAOYSA-N
Mol Weight 470.7 g/mol
Molecular Formula C31H50O3
Exact Mass 470.375995 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 58tiNcnuP5o
Name Cholesterol, 7-oxo-, butyrate
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 470.375995467 u
Formula C31H50O3
InChI InChI=1S/C31H50O3/c1-7-9-28(33)34-23-14-16-30(5)22(18-23)19-27(32)29-25-13-12-24(21(4)11-8-10-20(2)3)31(25,6)17-15-26(29)30/h19-21,23-26,29H,7-18H2,1-6H3
InChIKey WDYDGJPNHRXYHO-UHFFFAOYSA-N
Molecular Weight 470.738 g/mol
SMILES C1CC2(C(CC1OC(CCC)=O)=CC(C1C2CCC2(C1CCC2C(CCCC(C)C)C)C)=O)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.905345