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4,5-Secocholestan-4-oic acid, 5-oxo-

View entire compound with spectra: 1 NMR, 1 FTIR, and 2 MS (GC)

4,5-Secocholestan-4-oic acid, 5-oxo-
SpectraBase Compound ID 6gaiCDNIQUa
InChI InChI=1S/C27H46O3/c1-18(2)8-6-9-19(3)21-12-13-22-20-11-14-24(28)27(5,16-7-10-25(29)30)23(20)15-17-26(21,22)4/h18-23H,6-17H2,1-5H3,(H,29,30)
InChIKey OWWVTPOEWPWAJU-UHFFFAOYSA-N
Mol Weight 418.7 g/mol
Molecular Formula C27H46O3
Exact Mass 418.344695 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID LeKflJ45uDR
Name 4,5-Secocholestan-4-oic acid, 5-oxo-
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 418.344695338 u
Formula C27H46O3
InChI InChI=1S/C27H46O3/c1-18(2)8-6-9-19(3)21-12-13-22-20-11-14-24(28)27(5,16-7-10-25(29)30)23(20)15-17-26(21,22)4/h18-23H,6-17H2,1-5H3,(H,29,30)
InChIKey OWWVTPOEWPWAJU-UHFFFAOYSA-N
Molecular Weight 418.662 g/mol
SMILES C12(C)C(C3C(CC2)C(CCCC(O)=O)(C)C(CC3)=O)CCC1C(CCCC(C)C)C