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PENASULFATE_A;MAJOR_CONFORMER

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PENASULFATE_A;MAJOR_CONFORMER
SpectraBase Compound ID 3wSSmuwmcuQ
InChI InChI=1S/C36H69NO11S2.2Na/c1-4-5-6-17-24-31(2)25-18-15-16-20-28-34(48-50(43,44)45)33(47-49(40,41)42)27-19-13-11-9-7-8-10-12-14-21-29-35(38)37-30-23-22-26-32(37)36(39)46-3;;/h31-34H,4-30H2,1-3H3,(H,40,41,42)(H,43,44,45);;/q;2*+1/p-2/t31-,32+,33-,34-;;/m0../s1
InChIKey QPVFOIJNEXKJPS-QPDWFBOISA-L
Mol Weight 800.02753856 g/mol
Molecular Formula C36H67NNa2O11S2
Exact Mass 799.395093 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 912RWgg05iM
Name PENASULFATE_A;MAJOR_CONFORMER
Compound Number 3
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C36H67NNa2O11S2
InChI InChI=1S/C36H69NO11S2.2Na/c1-4-5-6-17-24-31(2)25-18-15-16-20-28-34(48-50(43,44)45)33(47-49(40,41)42)27-19-13-11-9-7-8-10-12-14-21-29-35(38)37-30-23-22-26-32(37)36(39)46-3;;/h31-34H,4-30H2,1-3H3,(H,40,41,42)(H,43,44,45);;/q;2*+1/p-2/t31-,32+,33-,34-;;/m0../s1
InChIKey QPVFOIJNEXKJPS-QPDWFBOISA-L
Literature Reference Author Y.NAKAO,T.MAKI,S.MATSUNAGA,R.W.M.V.SOEST,N.FUSETANI
Literature Reference Citation J.NAT.PROD.,67,1346(2004)
Literature Reference DOI 10.1021/np049939e
Molecular Weight 800.028 g/mol
Solvent CD3OD
Source File Reference UWMZ7394