[HEPTAKIS-(2,6-DI-O-METHYL)-BETA-CYCLODEXTRIN]-FENITROTHION

SpectraBase Compound ID	6A4429lEkbl
InChI	InChI=1S/C56H98O35.C9H12NO5PS/c1-64-15-22-36-29(57)43(71-8)50(78-22)86-37-23(16-65-2)80-52(45(73-10)30(37)58)88-39-25(18-67-4)82-54(47(75-12)32(39)60)90-41-27(20-69-6)84-56(49(77-14)34(41)62)91-42-28(21-70-7)83-55(48(76-13)35(42)63)89-40-26(19-68-5)81-53(46(74-11)33(40)61)87-38-24(17-66-3)79-51(85-36)44(72-9)31(38)59;1-7-6-8(4-5-9(7)10(11)12)15-16(17,13-2)14-3/h22-63H,15-21H2,1-14H3;4-6H,1-3H3/t22-,23-,24-,25-,26-,27-,28-,29+,30+,31+,32+,33+,34+,35+,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-;/m1./s1
InChIKey	TWKPSCGGGUATQF-GCADAJEBSA-N Google Search
Mol Weight	1608.6 g/mol
Molecular Formula	C65H110NO40PS
Exact Mass	1607.606245 g/mol

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SpectraBase Spectrum ID	F5M0J6EY8xe
Name	[HEPTAKIS-(2,6-DI-O-METHYL)-BETA-CYCLODEXTRIN]-FENITROTHION
Compound Number	DIMEB.#1
Copyright	Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula	C65H110NO40PS
InChI	InChI=1S/C56H98O35.C9H12NO5PS/c1-64-15-22-36-29(57)43(71-8)50(78-22)86-37-23(16-65-2)80-52(45(73-10)30(37)58)88-39-25(18-67-4)82-54(47(75-12)32(39)60)90-41-27(20-69-6)84-56(49(77-14)34(41)62)91-42-28(21-70-7)83-55(48(76-13)35(42)63)89-40-26(19-68-5)81-53(46(74-11)33(40)61)87-38-24(17-66-3)79-51(85-36)44(72-9)31(38)59;1-7-6-8(4-5-9(7)10(11)12)15-16(17,13-2)14-3/h22-63H,15-21H2,1-14H3;4-6H,1-3H3/t22-,23-,24-,25-,26-,27-,28-,29+,30+,31+,32+,33+,34+,35+,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-;/m1./s1
InChIKey	TWKPSCGGGUATQF-GCADAJEBSA-N
Literature Reference Author	D.L.CRUICKSHANK,N.M.ROUGIER,R.V.VICO,S.A.BOURNE,E.I.BUJAN,M. R.CAIRA,R.H.DEROSSI
Literature Reference Citation	BEIL.J.ORG.CHEM.,9,106(2013)
Literature Reference DOI	10.3762/bjoc.9.14
Solvent	CDCl3
Source File Reference	UWLU76962