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7-Oxocholesteryl isocaproate

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

7-Oxocholesteryl isocaproate
SpectraBase Compound ID FwbHmrQHC3s
InChI InChI=1S/C33H54O3/c1-21(2)9-8-10-23(5)26-12-13-27-31-28(16-18-33(26,27)7)32(6)17-15-25(19-24(32)20-29(31)34)36-30(35)14-11-22(3)4/h20-23,25-28,31H,8-19H2,1-7H3
InChIKey PDESBZHGZFQUNA-UHFFFAOYSA-N
Mol Weight 498.8 g/mol
Molecular Formula C33H54O3
Exact Mass 498.407296 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 4kKM7jMwqOk
Name 7-Oxocholesteryl isocaproate
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 498.407295596 u
Formula C33H54O3
InChI InChI=1S/C33H54O3/c1-21(2)9-8-10-23(5)26-12-13-27-31-28(16-18-33(26,27)7)32(6)17-15-25(19-24(32)20-29(31)34)36-30(35)14-11-22(3)4/h20-23,25-28,31H,8-19H2,1-7H3
InChIKey PDESBZHGZFQUNA-UHFFFAOYSA-N
Molecular Weight 498.792 g/mol
SMILES C1(CCC2(C(C1)=CC(C1C2CCC2(C1CCC2C(CCCC(C)C)C)C)=O)C)OC(=O)CCC(C)C