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3,11-Dioxo-20β-hydroxypregn-4-en-21-oic acid

View entire compound with spectra: 1 NMR, and 2 FTIR

3,11-Dioxo-20β-hydroxypregn-4-en-21-oic acid
SpectraBase Compound ID ZPEUvOKy5A
InChI InChI=1S/C21H28O5/c1-20-8-7-12(22)9-11(20)3-4-13-14-5-6-15(18(24)19(25)26)21(14,2)10-16(23)17(13)20/h9,13-15,17-18,24H,3-8,10H2,1-2H3,(H,25,26)/t13-,14-,15+,17+,18-,20-,21-/m0/s1
InChIKey XEXHGGJWBLYHQD-PYQSIAAHSA-N
Mol Weight 360.45 g/mol
Molecular Formula C21H28O5
Exact Mass 360.193674 g/mol

Transmission Infrared (IR) Spectrum

Transmission Infrared (IR) Spectrum

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SpectraBase Spectrum ID LwMyVTlXwZ6
Name 3,11-Dioxo-20β-hydroxypregn-4-en-21-oic acid
Source of Sample M. L. LEWBART, CROZER-CHESTER MEDICAL CENTER, CHESTER, PENNSYLVANIA
CAS Registry Number 27149-72-0
Copyright Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C21H28O5
InChI InChI=1S/C21H28O5/c1-20-8-7-12(22)9-11(20)3-4-13-14-5-6-15(18(24)19(25)26)21(14,2)10-16(23)17(13)20/h9,13-15,17-18,24H,3-8,10H2,1-2H3,(H,25,26)/t13-,14-,15+,17+,18-,20-,21-/m0/s1
InChIKey XEXHGGJWBLYHQD-PYQSIAAHSA-N
Literature Reference J. ORG. CHEM. 36, 586(1971) Abstract-Chemical Abstracts= 74, 88204(1971)
Melting Point 199-201C
Molecular Weight 360.450012
Synonyms PREGN-4-EN-21-OIC ACID, 3,11-DIOXO- 20B-HYDROXY-,
Technique KBr WAFER