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

View entire compound with spectra: 1 FTIR

6.beta.-Hydroxy-17-oxo-4,5-secoandrostan-4-oic acid
SpectraBase Compound ID WSh0Nu1byI
InChI InChI=1S/C19H30O4/c1-18(8-3-4-17(22)23)11-12(20)10-13-14(18)7-9-19(2)15(13)5-6-16(19)21/h12-15,20H,3-11H2,1-2H3,(H,22,23)
InChIKey FWDHMHLFXCMZLZ-UHFFFAOYSA-N
Mol Weight 322.45 g/mol
Molecular Formula C19H30O4
Exact Mass 322.214409 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 1WrJ7bpD7H0
Name 6.beta.-Hydroxy-17-oxo-4,5-secoandrostan-4-oic acid
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 322.214409442 u
Formula C19H30O4
InChI InChI=1S/C19H30O4/c1-18(8-3-4-17(22)23)11-12(20)10-13-14(18)7-9-19(2)15(13)5-6-16(19)21/h12-15,20H,3-11H2,1-2H3,(H,22,23)
InChIKey FWDHMHLFXCMZLZ-UHFFFAOYSA-N
Molecular Weight 322.445 g/mol
SMILES C(CCC1(CC(CC2C1CCC1(C2CCC1=O)C)O)C)C(O)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.831545