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17.beta.-Hydroxy-6-oxo-4,5-secoandrostan-4-oic acid methyl ester

View entire compound with spectra: 1 FTIR

17.beta.-Hydroxy-6-oxo-4,5-secoandrostan-4-oic acid methyl ester
SpectraBase Compound ID JPAK8aRWwcd
InChI InChI=1S/C20H32O4/c1-19(9-4-5-18(23)24-3)12-13(21)11-14-15(19)8-10-20(2)16(14)6-7-17(20)22/h14-17,22H,4-12H2,1-3H3
InChIKey CQCXFUNRYXWEPX-UHFFFAOYSA-N
Mol Weight 336.5 g/mol
Molecular Formula C20H32O4
Exact Mass 336.23006 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 5ctK0vurMfD
Name 17.beta.-Hydroxy-6-oxo-4,5-secoandrostan-4-oic acid methyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 336.230059506 u
Formula C20H32O4
InChI InChI=1S/C20H32O4/c1-19(9-4-5-18(23)24-3)12-13(21)11-14-15(19)8-10-20(2)16(14)6-7-17(20)22/h14-17,22H,4-12H2,1-3H3
InChIKey CQCXFUNRYXWEPX-UHFFFAOYSA-N
Molecular Weight 336.472 g/mol
SMILES C(CCC1(CC(CC2C1CCC1(C2CCC1O)C)=O)C)C(=O)OC
Spectrum/Structure Validation Score (Vapor Phase IR) 0.931689