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4,5-Secocholest-6-en-4-oic acid, 5-oxo-

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4,5-Secocholest-6-en-4-oic acid, 5-oxo-
SpectraBase Compound ID 1h9VWuRm6Sy
InChI InChI=1S/C27H44O3/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/h11,14,18-23H,6-10,12-13,15-17H2,1-5H3,(H,29,30)
InChIKey IWMALUQRZLVFJE-UHFFFAOYSA-N
Mol Weight 416.6 g/mol
Molecular Formula C27H44O3
Exact Mass 416.329045 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID lX6mdJ6qGu
Name 4,5-Secocholest-6-en-4-oic acid, 5-oxo-
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 416.329045274 u
Formula C27H44O3
InChI InChI=1S/C27H44O3/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/h11,14,18-23H,6-10,12-13,15-17H2,1-5H3,(H,29,30)
InChIKey IWMALUQRZLVFJE-UHFFFAOYSA-N
Molecular Weight 416.646 g/mol
SMILES C(CCC1(C(=O)C=CC2C1CCC1(C2CCC1C(CCCC(C)C)C)C)C)C(=O)O