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Methyl 3-methoxy-5-oxo-5,6-secocholestan-6-oate

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

Methyl 3-methoxy-5-oxo-5,6-secocholestan-6-oate
SpectraBase Compound ID DRNwFlAAjmV
InChI InChI=1S/C29H50O4/c1-19(2)9-8-10-20(3)23-11-12-24-22(18-27(31)33-7)25(14-16-28(23,24)4)29(5)15-13-21(32-6)17-26(29)30/h19-25H,8-18H2,1-7H3/t20-,21?,22+,23-,24+,25+,28-,29-/m1/s1
InChIKey NVHZEGZXYCCJEH-GVYYWOKYSA-N
Mol Weight 462.7 g/mol
Molecular Formula C29H50O4
Exact Mass 462.37091 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID BUUa0I7hy4I
Name Methyl 3-methoxy-5-oxo-5,6-secocholestan-6-oate
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 462.370910086 u
Formula C29H50O4
InChI InChI=1S/C29H50O4/c1-19(2)9-8-10-20(3)23-11-12-24-22(18-27(31)33-7)25(14-16-28(23,24)4)29(5)15-13-21(32-6)17-26(29)30/h19-25H,8-18H2,1-7H3/t20-,21?,22+,23-,24+,25+,28-,29-/m1/s1
InChIKey NVHZEGZXYCCJEH-GVYYWOKYSA-N
Molecular Weight 462.715 g/mol
SMILES [C@]12([C@]([C@@](CC(=O)OC)([H])[C@@]([C@@]3(C(CC(CC3)OC)=O)C)(CC1)[H])(CC[C@@]2([C@@](CCCC(C)C)(C)[H])[H])[H])C