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#5;[1-S-[1-ALPHA-(4R*,5S*),3-ALPHA,4-BETA,5-ALPHA,6-ALPHA-(2E,4R*,6R*),7-BETA]]-1-[4-ACETYLOXY-5-METHYL-3-METHYLENE-6-PHENYLHEXYL]-4,7-BIS-(ACETYLOXY)-6-HYDROX
SpectraBase Compound ID 9ymsedQSAGa
InChI InChI=1S/C42H56O16/c1-12-24(2)22-25(3)18-19-32(46)55-35-34(54-29(7)44)40(21-20-26(4)33(53-28(6)43)27(5)23-31-16-14-13-15-17-31)57-36(37(47)50-9)41(38(48)51-10,56-30(8)45)42(35,58-40)39(49)52-11/h13-19,24-25,27,33-36H,4,12,20-23H2,1-3,5-11H3/b19-18+/t24-,25+,27-,33-,34+,35+,36+,40-,41+,42-/m0/s1
InChIKey ULPBHBNOMFBTHC-YLGDGHHYSA-N
Mol Weight 816.9 g/mol
Molecular Formula C42H56O16
Exact Mass 816.356836 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID FfOfvPcfPCK
Name #5;[1-S-[1-ALPHA-(4R*,5S*),3-ALPHA,4-BETA,5-ALPHA,6-ALPHA-(2E,4R*,6R*),7-BETA]]-1-[4-ACETYLOXY-5-METHYL-3-METHYLENE-6-PHENYLHEXYL]-4,7-BIS-(ACETYLOXY)-6-HYDROX
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C42H56O16
InChI InChI=1S/C42H56O16/c1-12-24(2)22-25(3)18-19-32(46)55-35-34(54-29(7)44)40(21-20-26(4)33(53-28(6)43)27(5)23-31-16-14-13-15-17-31)57-36(37(47)50-9)41(38(48)51-10,56-30(8)45)42(35,58-40)39(49)52-11/h13-19,24-25,27,33-36H,4,12,20-23H2,1-3,5-11H3/b19-18+/t24-,25+,27-,33-,34+,35+,36+,40-,41+,42-/m0/s1
InChIKey ULPBHBNOMFBTHC-YLGDGHHYSA-N
Literature Reference Author P.J.SIDEBOTTOM,R.M.HIGHCOCK,S.J.LANE,P.A.PROCOPIOU,N.S.WATSO N
Literature Reference Citation J.ANTIBIOTICS,45,648(1992)
Literature Reference DOI 10.7164/antibiotics.45.648
Molecular Weight 816.897 g/mol
Sample ID 45874
Solvent CDCl3