21-Hydroxypregn-4-ene-3,11,20-trione, carbonate(2:1)

SpectraBase Compound ID	65OQADOH4YZ
InChI	InChI=1S/C43H54O9/c1-40-15-13-25(44)17-23(40)5-7-27-29-9-11-31(42(29,3)19-33(46)37(27)40)35(48)21-51-39(50)52-22-36(49)32-12-10-30-28-8-6-24-18-26(45)14-16-41(24,2)38(28)34(47)20-43(30,32)4/h17-18,27-32,37-38H,5-16,19-22H2,1-4H3/t27-,28-,29-,30-,31+,32+,37+,38+,40-,41-,42-,43-/m0/s1
InChIKey	XDQGIHBQSOSBKP-JJMUPDAXSA-N Google Search
Mol Weight	714.9 g/mol
Molecular Formula	C43H54O9
Exact Mass	714.376783 g/mol

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SpectraBase Spectrum ID	AwXtFqVzEWi
Name	21-Hydroxypregn-4-ene-3,11,20-trione, carbonate(2:1)
Source of Sample	M. L. LEWBART, CROZER-CHESTER MEDICAL CENTER, CHESTER, PENNSYLVANIA
CAS Registry Number	36623-75-3
Copyright	Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula	C43H54O9
InChI	InChI=1S/C43H54O9/c1-40-15-13-25(44)17-23(40)5-7-27-29-9-11-31(42(29,3)19-33(46)37(27)40)35(48)21-51-39(50)52-22-36(49)32-12-10-30-28-8-6-24-18-26(45)14-16-41(24,2)38(28)34(47)20-43(30,32)4/h17-18,27-32,37-38H,5-16,19-22H2,1-4H3/t27-,28-,29-,30-,31+,32+,37+,38+,40-,41-,42-,43-/m0/s1
InChIKey	XDQGIHBQSOSBKP-JJMUPDAXSA-N
Literature Reference	J. ORG. CHEM. 37, 3892(1972) Abstract-Chemical Abstracts= 78, 16355(1973)
Melting Point	136-139C
Molecular Weight	714.895996
Synonyms	PREGN-4-ENE-3,11,20-TRIONE, 21-HYDROXY-, CARBONATE /2 TO 1/
Technique	FILM (CAST FROM CHCl3)