Heptakis(2,3,6-tri-O-methyl)-β-cyclodextrin - ≥98% , CAS No.55216-11-0

CAS: 55216-11-0 Cat. No.: H121049 Peso molecular: 1429.54 Beilstein Registry Number: 78748

GRADE & PURITY ≥98%

Synonyms

Heptakis(2,3,6-tri-O-methyl)-beta-cyclodextrin | HY-W145501 | TRIMEB | TRI-O-METHYL-.BETA.-CYCLODEXTRIN | .beta.-Cyclodextrin, 2A,2B,2C,2D,2E,2F,2G,3A,3B,3C,3D,3E,3F,3G,6A,6B,6C,6D,6E,6F,6G-heneicosa-O-methyl- | CYDEX-.BETA. | 2,3,6-TRIMETHYL-.BETA.-CYCLO

Storage

Store at 2-8°C

Shipped In

Wet ice

Descripción general

product description：

Heptakis(2,3,6-tri-O-methyl)-β-cyclodextrin is a β-cyclodextrin derivative that finds potential use in pharmaceutical, food and cosmetic applications. Its attractive features include: the non-polar cavity desirable for its use as a molecular host for a wide range of molecules and its affinity for organic compounds in solution as well as crystalline phases.

application： 

Heptakis(2,3,6-tri-O-methyl)-β-cyclodextrin may be used:

• To investigate the crystal structure of its complexes with m-iodophenol, 4-biphenylacetic acid and (R)- and (S)-flurbiprofen by X-ray analysis.

• To study the candidature of its complex with vitamin A for potential application as a drug delivery system for ophthalmic applications by high sensitivity fluorescence spectrometry and high pressure liquid chromatography (HPLC).

• In the determination of analyte composition in commercial samples by HPLC coupled to mass spectrometry (MS).

Specifications

Sinónimos

Heptakis(2, 3, 6-tri-O-methyl)-beta-cyclodextrin | HY-W145501 | TRIMEB | TRI-O-METHYL-.BETA.-CYCLODEXTRIN | .beta.-Cyclodextrin, 2A, 2B, 2C, 2D, 2E, 2F, 2G, 3A, 3B, 3C, 3D, 3E, 3F, 3G, 6A, 6B, 6C, 6D, 6E, 6F, 6G-heneicosa-O-methyl- | CYDEX-.BETA. | 2, 3, 6-TRIMETHYL-.BETA.-CYCLO

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 504757535
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504757535
• Sonrisas canónicas: COCC1C2C(C(C(O1)OC3C(OC(C(C3OC)OC)OC4C(OC(C(C4OC)OC)OC5C(OC(C(C5OC)OC)OC6C(OC(C(C6OC)OC)OC7C(OC(C(C7OC)OC)OC8C(OC(O2)C(C8OC)OC)COC)COC)COC)COC)COC)COC)OC)OC
• IUPAC Name: (1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-5,10,15,20,25,30,35-heptakis(methoxymethyl)-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
• InChIKey: DSDAICPXUXPBCC-MWDJDSKUSA-N
• INCHI: 1S/C63H112O35/c1-64-22-29-36-43(71-8)50(78-15)57(85-29)93-37-30(23-65-2)87-59(52(80-17)44(37)72-9)95-39-32(25-67-4)89-61(54(82-19)46(39)74-11)97-41-34(27-69-6)91-63(56(84-21)48(41)76-13)98-42-35(28-70-7)90-62(55(83-20)49(42)77-14)96-40-33(26-68-5)88-60(53(81-18)47(40)75-12)94-38-31(24-66-3)86-58(92-36)51(79-16)45(38)73-10/h29-63H,22-28H2,1-21H3/t29-,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-,57-,58-,59-,60-,61-,62-,63-/m1/s1
• Isómeros SMILES: COC[C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3OC)OC)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4OC)OC)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5OC)OC)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6OC)OC)O[C@@H]7[C@H](O[C@@H]([C@@H]([C@H]7OC)OC)O[C@@H]8[C@H](O[C@H](O2)[C@@H]([C@H]8OC)OC)COC)COC)COC)COC)COC)COC)OC)OC
• WGK Alemania: 3
• Peso molecular: 1429.54
• Beilstein: 78748
• Reaxy-Rn: 16197124
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=16197124&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Not available
• Direct Parent: Oligosaccharides
• Alternative Parents: Oxanes Oxacyclic compounds Dialkyl ethers Acetals Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Oligosaccharide - Oxane - Oxacycle - Organoheterocyclic compound - Ether - Dialkyl ether - Acetal - Hydrocarbon derivative - Aliphatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Propiedades químicas y físicas

• Solubilidad: Soluble in water (50 mg/mL).
• Rotación específica [α]: 160°(C=1,CHCl3)
• Punto de fusión (°C): 159°C
• Peso molecular: 1429.500 g/mol
• XLogP3: -3.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 35
• Rotatable Bond Count: 28
• Exact Mass: 1428.7 Da
• Monoisotopic Mass: 1428.7 Da
• Topological Polar Surface Area: 323.000 Ų
• Heavy Atom Count: 98
• Formal Charge: 0
• Complexity: 1800.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 35
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1