(1S,3S,5R,6S,8S,10R,11S,13S,15R,16S,18S,20R,21S,23S,25R,26S,28S,30R,31S,33S,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

Base Information

• Chemical Name: (1S,3S,5R,6S,8S,10R,11S,13S,15R,16S,18S,20R,21S,23S,25R,26S,28S,30R,31S,33S,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
• CAS No.: 7585-39-9
• Molecular Formula: C42H70O35
• Molecular Weight: 1135
• Hs Code.: 29400000
• European Community (EC) Number: 231-493-2

Synonyms:beta-cyclodextrin;betadex;cyclo-epta-amylose;Cycloheptaamylose;cyclomaltoheptaose

Chemical Property of (1S,3S,5R,6S,8S,10R,11S,13S,15R,16S,18S,20R,21S,23S,25R,26S,28S,30R,31S,33S,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

Chemical Property:

• Appearance/Colour: white powder
• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 298-300 °C
• Refractive Index: 1.7500 (estimate)
• Boiling Point: 1578.5oC at 760 mmHg
• PKA: 11.73±0.70(Predicted)
• Flash Point: 908.5oC
• PSA: 554.05000
• Density: 1.624 g/cm3
• LogP: -15.23060
• Storage Temp.: +15C to +30C
• Solubility.: 1 M NaOH: 50 mg/mL
• Water Solubility.: Soluble in water and ammonium hydroxide.
• XLogP3: -15
• Hydrogen Bond Donor Count: 21
• Hydrogen Bond Acceptor Count: 35
• Rotatable Bond Count: 7
• Exact Mass: 1134.3697639
• Heavy Atom Count: 77
• Complexity: 1480

Purity/Quality:

99% ^*data from raw suppliers

Cyclomaltoheptaose ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38-20
• Safety Statements: 26-36-24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Biological Agents -> Polysaccharides
• Canonical SMILES: 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
• Isomeric 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
• Description: Cyclodextrins refer to a family of compounds consisting of sugar molecules bound together in ring (cyclic oligosaccharides). It is produced from starch through enzymatic conversion. Beta-cyclodextrin is the 7-membered sugar ring molecular form of cyclodextrin. Cyclodextrin has various applications. In the pharmaceutical industry, it can be used as complexing agents for increasing the solubility of poorly soluble drug as well as increasing their bioavailability and stability. It can also alleviate the gastrointestinal drug irritation, and prevent drug-drug and drug-excipient interactions. It can also be used in food, pharmaceutical, drug delivery, and chemical industries, as well as agriculture and environmental engineering.
• Uses: Use to solubilize non-polar compounds such as fatty acids, lipids and cholesterol. Reported useful for the selective precipitation of enantiomeric, positional or structural isomersβ-Cyclodextrin is used with dansyl chloride to form water-soluble complexes for fluorescent labeling of proteins. It is an active ingredient of household odor eliminator. It is also used in personal care products like toothpastes, skin creams and dusting powders. It finds applications in the cosmetic industry for products like detergents and perfumes for the controlled release of fragrances. Further, it is used to produce HPLC columns allowing chiral enantiomers separation. In addition to this, it is used to decrease the level of cholesterol in milk fat. β-Cyclodextrin is a cyclic oligosaccharide produced from starch via enzymatic conversion. β-Cyclodextrin is commonly used to produce HPLC columns allowing chiral enantiomers separation.

Technology Process of (1S,3S,5R,6S,8S,10R,11S,13S,15R,16S,18S,20R,21S,23S,25R,26S,28S,30R,31S,33S,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

There total 159 articles about (1S,3S,5R,6S,8S,10R,11S,13S,15R,16S,18S,20R,21S,23S,25R,26S,28S,30R,31S,33S,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 which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 30.0%

1-deoxy-1-fluoro-α-D-glucose (2106-10-7) → β‐cyclodextrin (7585-39-9) + alpha cyclodextrin (10016-20-3)

Guidance literature:

With sodium hydroxide; cyclodextrin-α(1-4)glucosyltransferase; In water; at 45 ℃; for 0.333333h; pH=6.0, sodium acetate buffer;

DOI:10.1016/S0040-4039(00)85277-6

Reference yield:

C42H70O35*C9H10O3 → m-methoxyphenylacetic acid (1798-09-0) + β‐cyclodextrin (7585-39-9)

Guidance literature:

With phosphate buffer; In water-d2; at 25 ℃; Equilibrium constant; Thermodynamic data; standard molar enthalpy Δ_rH⁰, standard molar Gibbs energy Δ_rG⁰, standard molar entropy Δ_rS⁰;

DOI:10.1021/jp962715n

Reference yield:

C42H70O35*C10H12O2 → 4-Phenylbutyric acid (1821-12-1) + β‐cyclodextrin (7585-39-9)

Guidance literature:

With phosphate buffer; In water-d2; at 25 ℃; Equilibrium constant; Thermodynamic data; standard molar enthalpy Δ_rH⁰, standard molar Gibbs energy Δ_rG⁰, standard molar entropy Δ_rS⁰;

DOI:10.1021/jp962715n

upstream raw materials:

mono-6-deoxy-6-(p-tolylsulphonyl)-β-cyclodextrin

mono(6-azido-6-deoxy)β-cyclodextrin

6^A-O-<2-<4-(2-methylpropyl)phenyl>propanoyl>-β-cyclodextrin

6^A-O-<2-<4-(2-methylpropyl)phenyl>propanoyl>-β-cyclodextrin

Downstream raw materials:

Heptakis(2,6-di-O-butyl)-β-cyclodextrin

β-cyclodextrin-p-nitrophenol complex

C₄₂H₇₀O₃₅*C₁₃H₁₄ClNO₂

C₄₂H₇₀O₃₅*C₂₅H₂₂O₁₀

Refernces

Diisobuty laluminium hydride (DIBAL-H) promoted secondary rim regioselective demethylations of permethylated β-cyclodextrin: A mechanistic proposal

10.1002/ejoc.200901230

The research investigates the use of diisobutylaluminium hydride (DIBAL-H) to promote secondary rim regioselective bis-de-O-methylation of permethylated β-cyclodextrin, resulting in products like diol 5, tetrol 6, and hexol 7. The study explores the mechanism behind this reaction, contrasting it with the selective bis-de-O-benzylation of perbenzylated cyclodextrins. Key chemicals involved include permethylated β-cyclodextrin (4), DIBAL-H, and various intermediates and products such as 2A,3B-dihydroxy-per-O-methyl-β-cyclodextrin (5), 2A,3B,2E,3D-tetrahydroxy-per-O-methyl-β-cyclodextrin (6), and 2A,3B,2E,3D,2F,3G-hexahydroxy-per-O-methyl-β-cyclodextrin (7). The research also involves the synthesis of alcohols 8 and 13 to study their reactivity towards DIBAL-H, providing insights into the stepwise mechanism of the demethylation process.

Cyclodextrin complexation of a stilbene and the self-assembly of a simple molecular device

10.1039/b310519a

The research investigates the cyclodextrin complexation of a stilbene and the self-assembly of a simple molecular device. Key chemicals involved include (E)-4-tert-Butyl-4'-oxystilbene (1'), α-cyclodextrin (αCD), β-cyclodextrin (βCD), N-(6A-deoxy-α-cyclodextrin-6A-yl)-N'-(6A-deoxy-β-cyclodextrin-6A-yl)urea (2), and N,N-bis(6A-deoxy-β-cyclodextrin-6Ayl)urea (3). The study explores how the stilbene 1' can be photoisomerized between its (E) and (Z) isomers, and how these isomers interact with cyclodextrins to form inclusion complexes. The research also examines the formation of binary and ternary complexes, such as 2·(E)-1' and 2·(Z)-1'·4', where 4' represents 4-methylbenzoate. These interactions are studied using techniques like UV-vis spectroscopy and 1H NMR spectroscopy to understand the dynamics of complexation and isomerization, revealing the potential for constructing molecular devices that can be controlled by photochemical and thermal processes.

NMR (¹H, ROESY) spectroscopic and molecular modelling investigations of supramolecular complex of β-cyclodextrin and curcumin

10.1016/j.foodchem.2014.05.094

This research aimed to enhance the solubility of curcumin, a nutraceutical with limited water solubility, by forming an inclusion complex with β-cyclodextrin. The study employed phase solubility analysis, 1H and 2D ROESY NMR spectroscopy, and molecular modeling to investigate the interaction topology and geometry between curcumin and β-cyclodextrin. The results demonstrated a linear increase in curcumin solubility with increasing β-cyclodextrin concentration, confirming the formation of a 1:1 or 1:2 inclusion complex. The research concluded that the hydrophobic aromatic rings of curcumin were covered by the cavity of β-cyclodextrin, which enhanced its aqueous solubility.

Development and in Vitro Evaluation of a Microbicide Gel Formulation for a Novel Non-Nucleoside Reverse Transcriptase Inhibitor Belonging to the N-Dihydroalkyloxybenzyloxopyrimidines (N-DABOs) Family

10.1021/acs.jmedchem.5b01979

The research focuses on the development and in vitro evaluation of a microbicide gel formulation containing a novel non-nucleoside reverse transcriptase inhibitor (NNRTI) belonging to the N-dihydroalkyloxybenzyloxopyrimidines (N-DABOs) family for preventing HIV transmission. The study involves the synthesis of new N-DABO derivatives, which were found to inhibit HIV-1 replication at nanomolar concentrations and demonstrated high selectivity indices. The most promising compound, 25e, was formulated into a vaginal microbicide gel and tested for stability and antiviral activity. The gel formulation of 25e was effective against HIV-1 and maintained stability over time. The research also includes molecular modeling to study the binding mode of these compounds and the development of a predictive QSAR model. Key chemicals used in the study include various N-DABO derivatives, TZM-bl cells for antiviral activity assays, WST-1 for cytotoxicity assays, and β-cyclodextrins for enhancing drug solubility in the gel formulation.

Synthesis and characterization of novel multi-functional host compunds. 3. β-cyclodextrin derivatives bearing Schiff base moiety

10.1080/00397919108020830

This study focuses on the synthesis and characterization of four novel β-cyclodextrin derivatives bearing a Schiff base moiety. The researchers aimed to create multi-functional host compounds that combine the hydrophobic binding site of β-cyclodextrin with the metal coordination site of the Schiff base moiety, potentially mimicking the activity of metalloenzymes. The new host molecules were synthesized using salicylaldehyde and various β-cyclodextrin derivatives (compounds 1, 2, 3, and 4) through a convenient method with satisfactory yields. The synthesized compounds (5, 6, 7, and 8) were characterized using 1H-NMR, FT-IR, and FAB-MS spectra, confirming the formation of the C=N bond and the disappearance of the CHO group. The study also demonstrated the formation of metal complexes, specifically with Cu(II), through FT-IR and UV-Vis spectra analysis. The results showed shifts in IR bands and the appearance of UV-Vis bands associated with d-d transitions, indicating successful coordination between the Schiff base group and Cu(II). The detailed analytical data for each compound is provided in the experimental section, highlighting the successful design and synthesis of these multi-functional host compounds.

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