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3-Hydroxy-16,22-dioxocholestan-26-oic acid

View entire compound with spectra: 1 NMR, and 1 MS (GC)

3-Hydroxy-16,22-dioxocholestan-26-oic acid
SpectraBase Compound ID JMgiRt44eJJ
InChI InChI=1S/C27H42O5/c1-15(25(31)32)5-8-22(29)16(2)24-23(30)14-21-19-7-6-17-13-18(28)9-11-26(17,3)20(19)10-12-27(21,24)4/h15-21,24,28H,5-14H2,1-4H3,(H,31,32)
InChIKey YTJNQAHVNWYWIX-UHFFFAOYSA-N
Mol Weight 446.6 g/mol
Molecular Formula C27H42O5
Exact Mass 446.303224 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID JB4o5o4PzDF
Name 3-Hydroxy-16,22-dioxocholestan-26-oic acid
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 446.303224447 u
Formula C27H42O5
InChI InChI=1S/C27H42O5/c1-15(25(31)32)5-8-22(29)16(2)24-23(30)14-21-19-7-6-17-13-18(28)9-11-26(17,3)20(19)10-12-27(21,24)4/h15-21,24,28H,5-14H2,1-4H3,(H,31,32)
InChIKey YTJNQAHVNWYWIX-UHFFFAOYSA-N
Molecular Weight 446.628 g/mol
SMILES C1(CCC2(C(C1)CCC1C2CCC2(C1CC(C2C(C(CCC(C)C(O)=O)=O)C)=O)C)C)O