CAS 23739-88-0 Triacetyl-beta-cyclodextrin - Materials / Alfa Chemistry

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Triacetyl-beta-cyclodextrin

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Catalog Number

ACM23739880-1

Product Name

Triacetyl-beta-cyclodextrin

Structure

CAS

23739-88-0

Category

Macrocycles

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

Molecular Weight

2017.8g/mol

Molecular Formula

C84H112O56

Canonical SMILES

CC(=O)OCC1C2C(C(C(O1)OC3C(OC(C(C3OC(=O)C)OC(=O)C)OC4C(OC(C(C4OC(=O)C)OC(=O)C)OC5C(OC(C(C5OC(=O)C)OC(=O)C)OC6C(OC(C(C6OC(=O)C)OC(=O)C)OC7C(OC(C(C7OC(=O)C)OC(=O)C)OC8C(OC(O2)C(C8OC(=O)C)OC(=O)C)COC(=O)C)COC(=O)C)COC(=O)C)COC(=O)C)COC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C

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

Complexity

3700

Covalently-Bonded Unit Count

Exact Mass

2016.591622g/mol

Formal Charge

Heavy Atom Count

140

MeSH Entry Terms

TA-beta-CD;triacetyl-beta-cyclodextrin