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21,27-Dinor-13,17-secoergosta-12,17(20),24-trien-26-oic acid, 4,4,8,17-tetramethyl-, methyl ester, (5.alpha.,14.alpha.,17E,24E)-

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

21,27-Dinor-13,17-secoergosta-12,17(20),24-trien-26-oic acid, 4,4,8,17-tetramethyl-, methyl ester, (5.alpha.,14.alpha.,17E,24E)-
SpectraBase Compound ID 4TQooRWXSoH
InChI InChI=1S/C31H50O2/c1-22(11-9-12-23(2)21-28(32)33-8)13-15-25-24(3)14-16-27-30(25,6)20-17-26-29(4,5)18-10-19-31(26,27)7/h11,14,21,25-27H,9-10,12-13,15-20H2,1-8H3/b22-11-,23-21+/t25-,26?,27+,30+,31+/m1/s1
InChIKey XPTWRZCAXFDQGL-SKMAFTIQSA-N
Mol Weight 454.7 g/mol
Molecular Formula C31H50O2
Exact Mass 454.381081 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID F3CpY9vRFHk
Name 21,27-Dinor-13,17-secoergosta-12,17(20),24-trien-26-oic acid, 4,4,8,17-tetramethyl-, methyl ester, (5.alpha.,14.alpha.,17E,24E)-
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 454.381080848 u
Formula C31H50O2
InChI InChI=1S/C31H50O2/c1-22(11-9-12-23(2)21-28(32)33-8)13-15-25-24(3)14-16-27-30(25,6)20-17-26-29(4,5)18-10-19-31(26,27)7/h11,14,21,25-27H,9-10,12-13,15-20H2,1-8H3/b22-11-,23-21+/t25-,26?,27+,30+,31+/m1/s1
InChIKey XPTWRZCAXFDQGL-SKMAFTIQSA-N
Molecular Weight 454.739 g/mol
SMILES [C@]12([C@@]([C@]3(CCCC(C3CC2)(C)C)C)(CC=C([C@]1(CC\C(=C/CC\C(=C\C(=O)OC)C)C)[H])C)[H])C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.958878