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Pregn-4-ene-3,12,20-trione

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

Pregn-4-ene-3,12,20-trione
SpectraBase Compound ID 1ntLmXWcMj1
InChI InChI=1S/C21H28O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)18(15)11-19(24)21(16,17)3/h10,15-18H,4-9,11H2,1-3H3/t15-,16+,17-,18-,20-,21+/m0/s1
InChIKey BDFMJYFTJSHIQO-XRFJLBFOSA-N
Mol Weight 328.45 g/mol
Molecular Formula C21H28O3
Exact Mass 328.203845 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID HdmV3Zl7NpB
Name Pregn-4-ene-3,12,20-trione
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 328.203844759 u
Formula C21H28O3
InChI InChI=1S/C21H28O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)18(15)11-19(24)21(16,17)3/h10,15-18H,4-9,11H2,1-3H3/t15-,16+,17-,18-,20-,21+/m0/s1
InChIKey BDFMJYFTJSHIQO-XRFJLBFOSA-N
Molecular Weight 328.452 g/mol
SMILES C1(CC[C@]2(C(=C1)CC[C@]1([C@@]3(CC[C@](C(C)=O)([C@@]3(C)C(C[C@]21[H])=O)[H])[H])[H])C)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.822352