AG003UZM

23739-88-0 | Triacetyl-β-cyclodextrin

AG003UZM

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CAS Number	23739-88-0
Catalog Number	AG003UZM(AGN-PC-0QZVC3)
Chemical Name	Triacetyl-β-cyclodextrin
IUPAC Name	[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36R,37S,38R,39S,40R,41S,42R,43S,44R,45S,46R,47S,48R,49S)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecaacetyloxy-10,15,20,25,30,35-hexakis(acetyloxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl acetate
InChI	InChI=1S/C84H112O56/c1-29(85)106-22-50-57-64(113-36(8)92)71(120-43(15)99)78(127-50)135-58-51(23-107-30(2)86)129-80(73(122-45(17)101)65(58)114-37(9)93)137-60-53(25-109-32(4)88)131-82(75(124-47(19)103)67(60)116-39(11)95)139-62-55(27-111-34(6)90)133-84(77(126-49(21)105)69(62)118-41(13)97)140-63-56(28-112-35(7)91)132-83(76(125-48(20)104)70(63)119-42(14)98)138-61-54(26-110-33(5)89)130-81(74(123-46(18)102)68(61)117-40(12)96)136-59-52(24-108-31(3)87)128-79(134-57)72(121-44(16)100)66(59)115-38(10)94/h50-84H,22-28H2,1-21H3/t50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71+,72+,73+,74+,75+,76+,77+,78-,79-,80-,81-,82-,83-,84-/m1/s1
InChI Key	NOPKOJDDVCBPTP-DJSZNTTKSA-N
MDL Number	MFCD00074981
Molecular Formula	C84H112O56
Molecular Weight	2017.7545
SMILES	CC(O[C@H]1[C@@]2([H])C(O[C@@](O[C@@]3([H])[C@@H]([C@H]([C@](O[C@@]4([H])[C@@H]([C@H]([C@](O[C@@]5([H])[C@@H]([C@H]([C@](O[C@]6([H])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@](O[C@@H]6COC(C)=O)([H])O[C@@]7([H])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@](O[C@@H]7COC(C)=O)([H])O[C@@]8([H])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@](O[C@@H]8COC(C)=O)([H])O2)([H])O[C@@H]5COC(C)=O)OC(C)=O)OC(C)=O)([H])O[C@@H]4COC(C)=O)OC(C)=O)OC(C)=O)([H])O[C@@H]3COC(C)=O)OC(C)=O)OC(C)=O)([H])[C@@H]1OC(C)=O)COC(C)=O)=O
Synonyms	TA-beta-CD, triacetyl-beta-cyclodextrin, Triacetyl-beta-cyclodextrin, 23739-88-0, Triacetyl-|A-cyclodextrin, beta-Cyclodextrin Henicosaacetate, Tri-O-acetyl-b-cyclodextrin, DTXSID80746575, PUBCHEM_71311472, MFCD00074981, AKOS026674406, J-015198, |A-Cyclodextrin heneicosaacetate, .beta.-Cyclodextrin, heneicosaacetate, Heptakis-(2,3,6-tri-O-acetyl)-beta-cyclodextrin,

Complexity	3700
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	35
Defined Bond Stereocenter Count	0
Exact Mass	2016.592g/mol
Formal Charge	0
Heavy Atom Count	140
Hydrogen Bond Acceptor Count	56
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	2017.764g/mol
Monoisotopic Mass	2016.592g/mol
Rotatable Bond Count	49
Topological Polar Surface Area	682A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	-3

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number