beta-Cyclodextrin hydrate - ≥98% , CAS No.68168-23-0

CAS: 68168-23-0 Cat. No.: B665398 Summenformel: C₄₂H₇₀O₃₅ · xH₂O Molekulargewicht: 1134.98 (anhydrous basis) PubChem CID: 53486154

QUALITÄT & REINHEIT ≥98%

Synonyms

β-Schardinger dextrin hydrate|Schardinger β-Dextrin hydrate|Schardinger beta-dextrin hydrate|Cycloheptaamylose hydrate

Storage

Room temperature

Shipped In

Normal

Übersicht

β-cyclodextrin (β-CD), a well-known macrocyclic oligosaccharide member of the CD family, is composed of seven D-glucose units connected via α(1→4) glycosidic bonds. Its ability to form several inclusion complexes with organic as well as inorganic compounds makes it a potential candidate in solid and solution state determinations.

Spezifikationen

Synonyme

β-Schardinger dextrin hydrate | Schardinger β-Dextrin hydrate | Schardinger beta-dextrin hydrate | Cycloheptaamylose hydrate

Spezifikationen & Reinheit

≥98%

Anmeldung

β-Cyclodextrin hydrate may be used: To form an inclusion complex with norfloxacin for subsequent analysis using high performance liquid chromatography (HPLC). As a precursor of heptakis-(2,3-diacetyl-6-sulfato)-β-cyclodextrin for use as a chiral selector

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥98%

Namen und Kennungen

Pubchem Sid

528768656

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/528768656

Kanonisches Lächeln

C(C1C2C(C(C(O1)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(C(C7O)O)OC8C(OC(O2)C(C8O)O)CO)CO)CO)CO)CO)CO)O)O)O.O

IUPAC Name

(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-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-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol;hydrate

InChIKey

JNSAKCOAFBFODP-ZQOBQRRWSA-N

INCHI

1S/C42H70O35.H2O/c43-1-8-29-15(50)22(57)36(64-8)72-30-9(2-44)66-38(24(59)17(30)52)74-32-11(4-46)68-40(26(61)19(32)54)76-34-13(6-48)70-42(28(63)21(34)56)77-35-14(7-49)69-41(27(62)20(35)55)75-33-12(5-47)67-39(25(60)18(33)53)73-31-10(3-45)65-37(71-29)23(58)16(31)51;/h8-63H,1-7H2;1H2/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-;/m1./s1

Isomere SMILES

C([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]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](O[C@@H]([C@@H]([C@H]7O)O)O[C@@H]8[C@H](O[C@H](O2)[C@@H]([C@H]8O)O)CO)CO)CO)CO)CO)CO)O)O)O.O

PubChem CID

53486154

Molekulargewicht

1134.98 (anhydrous basis)

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Klasse: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Not available
• Direct Parent: Oligosaccharides
• Alternative Parents: Oxanes Secondary alcohols Polyols Oxacyclic compounds Acetals Primary alcohols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Oligosaccharide - Oxane - Secondary alcohol - Oxacycle - Organoheterocyclic compound - Polyol - Acetal - Organic oxide - Hydrocarbon derivative - Primary alcohol - Alcohol - Aliphatic heteropolycyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Löslichkeit: Slightly soluble in water (18.5 g/L at 25°C).
• Schmelzpunkt (°C): 288° dec.
• Molekulargewicht: 1153.000 g/mol
• Hydrogen Bond Donor Count: 22
• Hydrogen Bond Acceptor Count: 36
• Rotatable Bond Count: 7
• Exact Mass: 1152.38 Da
• Monoisotopic Mass: 1152.38 Da
• Topological Polar Surface Area: 555.000 Ų
• Heavy Atom Count: 78
• Formal Charge: 0
• Complexity: 1480.000
• 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: 2

XLogP3