Cholest-5-en-3-one - 3-(3'-piperidinylpropene)-ketal - Optional[Vapor Phase IR] - Spectrum

SpectraBase Compound ID	5GeLUTqDZ6x
InChI	InChI=1S/C35H59NO2/c1-25(2)10-9-11-26(3)30-14-15-31-29-13-12-27-22-35(19-18-33(27,4)32(29)16-17-34(30,31)5)37-24-28(38-35)23-36-20-7-6-8-21-36/h12,25-26,28-32H,6-11,13-24H2,1-5H3
InChIKey	GXUGWZGOERQCFL-UHFFFAOYSA-N Google Search
Mol Weight	525.9 g/mol
Molecular Formula	C35H59NO2
Exact Mass	525.45458 g/mol

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SpectraBase Spectrum ID	63vtdFlq1fm
Name	Cholest-5-en-3-one - 3-(3'-piperidinylpropene)-ketal
Comments	Computed using SmartSpectra Model v1.42
Copyright	Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	525.454580142 u
Formula	C35H59NO2
InChI	InChI=1S/C35H59NO2/c1-25(2)10-9-11-26(3)30-14-15-31-29-13-12-27-22-35(19-18-33(27,4)32(29)16-17-34(30,31)5)37-24-28(38-35)23-36-20-7-6-8-21-36/h12,25-26,28-32H,6-11,13-24H2,1-5H3
InChIKey	GXUGWZGOERQCFL-UHFFFAOYSA-N
Molecular Weight	525.862 g/mol
SMILES	C12(C(C3CC=C4C(C3CC2)(CCC2(OC(CN3CCCCC3)CO2)C4)C)CCC1C(CCCC(C)C)C)C
Spectrum/Structure Validation Score (Vapor Phase IR)	0.922566