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Methyl 7.alpha.-methoxy-3-oxo-5.beta.-cholanoate
SpectraBase Compound ID 14XVYZBxeVs
InChI InChI=1S/C26H42O4/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(27)14-17(25)15-22(24)29-4/h16-17,19-22,24H,6-15H2,1-5H3/t16-,17+,19-,20+,21+,22-,24+,25+,26-/m1/s1
InChIKey NJFZNEPCFGLHGH-ZTMFVMPLSA-N
Mol Weight 418.6 g/mol
Molecular Formula C26H42O4
Exact Mass 418.30831 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID JbkuFFNN8Ri
Name Methyl 7.alpha.-methoxy-3-oxo-5.beta.-cholanoate
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 418.308309828 u
Formula C26H42O4
InChI InChI=1S/C26H42O4/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(27)14-17(25)15-22(24)29-4/h16-17,19-22,24H,6-15H2,1-5H3/t16-,17+,19-,20+,21+,22-,24+,25+,26-/m1/s1
InChIKey NJFZNEPCFGLHGH-ZTMFVMPLSA-N
Molecular Weight 418.618 g/mol
SMILES [C@]12(CC[C@]3([C@]([C@@]2([C@@](C[C@]2([C@@]1(CCC(C2)=O)C)[H])(OC)[H])[H])(CC[C@@]3([C@](C)(CCC(=O)OC)[H])[H])[H])C)[H]
Spectrum/Structure Validation Score (Vapor Phase IR) 0.881754