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Tetrahydrosolasodin-3-one

View entire compound with spectra: 1 NMR, and 1 FTIR

Tetrahydrosolasodin-3-one
SpectraBase Compound ID 1S2DyDYo4WP
InChI InChI=1S/C27H45NO2/c1-17(16-28)6-5-7-18(2)25-24(30)15-23-21-9-8-19-14-20(29)10-12-26(19,3)22(21)11-13-27(23,25)4/h8,17-18,21-25,30H,5-7,9-16,28H2,1-4H3
InChIKey ZVAOKNSKDDSOCU-UHFFFAOYSA-N
Mol Weight 415.7 g/mol
Molecular Formula C27H45NO2
Exact Mass 415.34503 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID H97qmRjmch2
Name Tetrahydrosolasodin-3-one
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 415.345029691 u
Formula C27H45NO2
InChI InChI=1S/C27H45NO2/c1-17(16-28)6-5-7-18(2)25-24(30)15-23-21-9-8-19-14-20(29)10-12-26(19,3)22(21)11-13-27(23,25)4/h8,17-18,21-25,30H,5-7,9-16,28H2,1-4H3
InChIKey ZVAOKNSKDDSOCU-UHFFFAOYSA-N
Molecular Weight 415.662 g/mol
SMILES C(N)C(C)CCCC(C)C1C(O)CC2C1(C)CCC1C3(C)CCC(=O)CC3=CCC21
Spectrum/Structure Validation Score (Vapor Phase IR) 0.897032