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#12A;[2,2,3-BETA,4,4-D(5)]-17-ALPHA,21-DIHYDROXY-3-ALPHA-SULFOOXY-5-ALPHA-PREGNAN-20-ONE-SODIUM-SALT;[2,2,3-BETA,4,4-D(5)]-ALLO-THS-3-SULFATE-SODIUM-SALT

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#12A;[2,2,3-BETA,4,4-D(5)]-17-ALPHA,21-DIHYDROXY-3-ALPHA-SULFOOXY-5-ALPHA-PREGNAN-20-ONE-SODIUM-SALT;[2,2,3-BETA,4,4-D(5)]-ALLO-THS-3-SULFATE-SODIUM-SALT
SpectraBase Compound ID DavzcWD2c2v
InChI InChI=1S/C21H34O7S.Na/c1-19-8-5-14(28-29(25,26)27)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,24)18(23)12-22;/h13-17,22,24H,3-12H2,1-2H3,(H,25,26,27);/q;+1/p-1/t13-,14+,15+,16-,17-,19-,20-,21-;/m0./s1/i5D2,11D2,14D;
InChIKey MCLISZBFEYLDCH-SEIGTMDCSA-M
Mol Weight 457.56827817 g/mol
Molecular Formula C21H282H5NaO7S
Exact Mass 457.215853 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID Ai4Vm7ociZj
Name #12A;[2,2,3-BETA,4,4-D(5)]-17-ALPHA,21-DIHYDROXY-3-ALPHA-SULFOOXY-5-ALPHA-PREGNAN-20-ONE-SODIUM-SALT;[2,2,3-BETA,4,4-D(5)]-ALLO-THS-3-SULFATE-SODIUM-SALT
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C21H282H5NaO7S
InChI InChI=1S/C21H34O7S.Na/c1-19-8-5-14(28-29(25,26)27)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,24)18(23)12-22;/h13-17,22,24H,3-12H2,1-2H3,(H,25,26,27);/q;+1/p-1/t13-,14+,15+,16-,17-,19-,20-,21-;/m0./s1/i5D2,11D2,14D;
InChIKey MCLISZBFEYLDCH-SEIGTMDCSA-M
Literature Reference Author K.MITAMURA,T.MABUCHI,K.NAGAE,M.NAKAJIMA,R.MATSUMOTO,S.FUJIOK A,F.SATO,R.SATOH,T.I
Literature Reference Citation STEROIDS,77,1423(2012)
Literature Reference DOI 10.1016/j.steroids.2012.08.007
Molecular Weight 457.569 g/mol
Sample ID 70734
Solvent CD3OD