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Ethyl 3,7,12-trihydroxycholan-24-oate

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

Ethyl 3,7,12-trihydroxycholan-24-oate
SpectraBase Compound ID HTU7D4I90J2
InChI InChI=1S/C26H44O5/c1-5-31-23(30)9-6-15(2)18-7-8-19-24-20(14-22(29)26(18,19)4)25(3)11-10-17(27)12-16(25)13-21(24)28/h15-22,24,27-29H,5-14H2,1-4H3
InChIKey FPDXMWHJGOCDQJ-UHFFFAOYSA-N
Mol Weight 436.6 g/mol
Molecular Formula C26H44O5
Exact Mass 436.318875 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 5CMJ7yQYLZW
Name Ethyl 3,7,12-trihydroxycholan-24-oate
Comments Computed using HOSE algorithm
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Exact Mass 436.318874512 u
Formula C26H44O5
InChI InChI=1S/C26H44O5/c1-5-31-23(30)9-6-15(2)18-7-8-19-24-20(14-22(29)26(18,19)4)25(3)11-10-17(27)12-16(25)13-21(24)28/h15-22,24,27-29H,5-14H2,1-4H3
InChIKey FPDXMWHJGOCDQJ-UHFFFAOYSA-N
Molecular Weight 436.633 g/mol
SMILES C12(C(C3C(CC4C(C3CC2O)(CCC(O)C4)C)O)CCC1C(CCC(=O)OCC)C)C