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Methyl 7-hydroxy-3-methoxycholan-24-oate

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

Methyl 7-hydroxy-3-methoxycholan-24-oate
SpectraBase Compound ID 5oU6zOGm5df
InChI InChI=1S/C26H44O4/c1-16(6-9-23(28)30-5)19-7-8-20-24-21(11-13-26(19,20)3)25(2)12-10-18(29-4)14-17(25)15-22(24)27/h16-22,24,27H,6-15H2,1-5H3
InChIKey NNSQLMYVCSICIT-UHFFFAOYSA-N
Mol Weight 420.6 g/mol
Molecular Formula C26H44O4
Exact Mass 420.32396 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 1e3hRMbonTn
Name Methyl 7-hydroxy-3-methoxycholan-24-oate
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 420.323959893 u
Formula C26H44O4
InChI InChI=1S/C26H44O4/c1-16(6-9-23(28)30-5)19-7-8-20-24-21(11-13-26(19,20)3)25(2)12-10-18(29-4)14-17(25)15-22(24)27/h16-22,24,27H,6-15H2,1-5H3
InChIKey NNSQLMYVCSICIT-UHFFFAOYSA-N
Molecular Weight 420.634 g/mol
SMILES C1C(CC2C(C3C(C(O)C2)C2C(CC3)(C(CC2)C(C)CCC(=O)OC)C)(C)C1)OC