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CHOLEST-5-ENE-1-BETA,3-ALPHA,21-TRIOL-3,21-DISULFATE

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CHOLEST-5-ENE-1-BETA,3-ALPHA,21-TRIOL-3,21-DISULFATE
SpectraBase Compound ID 6LWSF7lLROt
InChI InChI=1S/C27H46O9S2.2Na/c1-17(2)6-5-7-18(16-35-37(29,30)31)22-10-11-23-21-9-8-19-14-20(36-38(32,33)34)15-25(28)27(19,4)24(21)12-13-26(22,23)3;;/h8,17-18,20-25,28H,5-7,9-16H2,1-4H3,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2
InChIKey RQFYJVCYYIOTMO-UHFFFAOYSA-L
Mol Weight 622.7 g/mol
Molecular Formula C27H44Na2O9S2
Exact Mass 622.222214 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 682KXSv1Mnq
Name CHOLEST-5-ENE-1-BETA,3-ALPHA,21-TRIOL-3,21-DISULFATE
Compound Number 2
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C27H44Na2O9S2
InChI InChI=1S/C27H46O9S2.2Na/c1-17(2)6-5-7-18(16-35-37(29,30)31)22-10-11-23-21-9-8-19-14-20(36-38(32,33)34)15-25(28)27(19,4)24(21)12-13-26(22,23)3;;/h8,17-18,20-25,28H,5-7,9-16H2,1-4H3,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2
InChIKey RQFYJVCYYIOTMO-UHFFFAOYSA-L
Literature Reference Author X.FU,F.J.SCHMITZ,R.H.LEE,J.S.PAPKOFF,D.L.SLATE
Literature Reference Citation J.NAT.PROD.,57,1591(1994)
Literature Reference DOI 10.1021/np50113a023
Molecular Weight 622.741 g/mol
Solvent CD3OD
Source File Reference UWRU3410