Peracetylated β-cyclodextrin

CAS Registry Number®

23739-88-0
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CAS Name

Peracetylated β-cyclodextrin

Molecular Formula

C84H112O56

Molecular Mass

2017.75

Cite this Page

Peracetylated β-cyclodextrin.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/ChemicalDetail.aspx?ref=23739-88-0 (retrieved 2024-03-28) (CAS RN: 23739-88-0).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

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

InChIKey

InChIKey=NOPKOJDDVCBPTP-XEHVGNMASA-N

SMILES

O(C(C)=O)[C@H]1[C@]2([C@@H](COC(C)=O)O[C@@]([C@@H]1OC(C)=O)(O[C@]3([C@H](OC(C)=O)[C@@H](OC(C)=O)[C@](O[C@@H]3COC(C)=O)(O[C@]4([C@H](OC(C)=O)[C@@H](OC(C)=O)[C@](O[C@@H]4COC(C)=O)(O[C@]5([C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@](O[C@]6([C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@](O[C@]7([C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@](O[C@]8([C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@](O2)(O[C@@H]8COC(C)=O)[H])[H])(O[C@@H]7COC(C)=O)[H])[H])(O[C@@H]6COC(C)=O)[H])[H])(O[C@@H]5COC(C)=O)[H])[H])[H])[H])[H])[H])[H])[H]

Canonical SMILES

O=C(OCC1OC2OC3C(OC(OC4C(OC(OC5C(OC(OC6C(OC(OC7C(OC(OC8C(OC(OC1C(OC(=O)C)C2OC(=O)C)C(OC(=O)C)C8OC(=O)C)COC(=O)C)C(OC(=O)C)C7OC(=O)C)COC(=O)C)C(OC(=O)C)C6OC(=O)C)COC(=O)C)C(OC(=O)C)C5OC(=O)C)COC(=O)C)C(OC(=O)C)C4OC(=O)C)COC(=O)C)C(OC(=O)C)C3OC(=O)C)COC(=O)C)C

Other Names for this Substance

  • β-Cyclodextrin, 2A,2B,2C,2D,2E,2F,2G,3A,3B,3C,3D,3E,3F,3G,6A,6B,6C,6D,6E,6F,6G-heneicosaacetate
  • β-Cyclodextrin, heneicosaacetate
  • 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]nonatetracontane, β-cyclodextrin deriv.
  • Peracetylated β-cyclodextrin
  • β-Cyclodextrin peracetate

Deleted or Replaced CAS Registry Numbers

28288-23-5, 153177-40-3

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