Cucurbit[7]uril (CB[7]) hydrate - ≥95% , CAS No.259886-50-5

CAS: 259886-50-5 Cat. No.: C395771 Molecular Weight: 1162.96(anhydrous basis) EC Number: 811-749-5

GRADE & PURITY ≥95%

Synonyms

3,5,8,10,13,15,18,20,23,25,28,30,33,35,36,38,40,42,46,48,50,52,54,56,58,60,62,64-octacosazadocosacyclo[30.3.3.3^{6,7.3^{11,12.3^{16,17.3^{21,22.3^{26,27.2^{2,36.2^{31,38.1^{3,35.1^{5,8.1^{10,13.1^{15,18.1^{20,23.1^{25,28.1^{30,33.1^{40,46.1^{42,64.1^{48,5

Storage

Room temperature

Shipped In

Normal

Overview

Product Describtion:

Cucurbit[7]uril is an emerging candidate for pharmaceutical excipients.Cucurbit[7]uril enhances photosensitization of porphyrins in Neuroblastoma cells.

Specifications

Synonyms

3, 5, 8, 10, 13, 15, 18, 20, 23, 25, 28, 30, 33, 35, 36, 38, 40, 42, 46, 48, 50, 52, 54, 56, 58, 60, 62, 64-octacosazadocosacyclo[30.3.3.3^{6, 7.3^{11, 12.3^{16, 17.3^{21, 22.3^{26, 27.2^{2, 36.2^{31, 38.1^{3, 35.1^{5, 8.1^{10, 13.1^{15, 18.1^{20, 23.1^{25, 28.1^{30, 33.1^{40, 46.1^{42, 64.1^{48, 5

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488195662
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488195662
• Canonical Smiles: C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5C%13C%14N(C5=O)CN5C%15C(N1C5=O)N1CN3C(=O)N4CN6C(=O)N7CN9C(=O)N2CN8C(=O)N%10CN%11C(=O)N%12CN%13C(=O)N%14CN%15C1=O
• IUPAC Name: 3,5,8,10,13,15,18,20,23,25,28,30,33,35,36,38,40,42,46,48,50,52,54,56,58,60,62,64-octacosazadocosacyclo[30.3.3.36,7.311,12.316,17.321,22.326,27.22,36.231,38.13,35.15,8.110,13.115,18.120,23.125,28.130,33.140,46.142,64.148,50.152,54.156,58.160,62]heptacontane-39,41,43,44,45,47,49,51,53,55,57,59,61,63-tetradecone
• InChIKey: ZDOBFUIMGBWEAB-UHFFFAOYSA-N
• INCHI: 1S/C42H42N28O14/c71-29-43-1-44-16-18-48(30(44)72)4-52-20-22-56(34(52)76)8-60-24-26-64(38(60)80)12-68-28-27-67(41(68)83)11-63-25-23-59(37(63)79)7-55-21-19-51(33(55)75)3-47(29)17-15(43)45-2-46(16)32(74)50(18)6-54(20)36(78)58(22)10-62(24)40(82)66(26)14-70(28)42(84)69(27)13-65(25)39(81)61(23)9-57(21)35(77)53(19)5-49(17)31(45)73/h15-28H,1-14H2
• Isomeric SMILES: C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5C%13C%14N(C5=O)CN5C%15C(N1C5=O)N1CN3C(=O)N4CN6C(=O)N7CN9C(=O)N2CN8C(=O)N%10CN%11C(=O)N%12CN%13C(=O)N%14CN%15C1=O
• Molecular Weight: 1162.96(anhydrous basis)
• Reaxy-Rn: 8609049
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8609049&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Peptidomimetics
      • Subclass Oligoureas

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Peptidomimetics
• Subclass: Oligoureas
• Intermediate Tree Nodes: Not available
• Direct Parent: Oligoureas
• Alternative Parents: Imidazolidinones Ureas Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Oligourea - Imidazolidinone - Imidazolidine - Carbonic acid derivative - Urea - Azacycle - Organoheterocyclic compound - Carbonyl group - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as oligoureas. These are compounds containing several urea groups linked to each other. Urea is an organic compound with the formula CO(NH2)2.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Moisture sensitive
• Molecular Weight: 1163.000 g/mol
• XLogP3: -8.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 0
• Exact Mass: 1162.34 Da
• Monoisotopic Mass: 1162.34 Da
• Topological Polar Surface Area: 330.000 Ų
• Heavy Atom Count: 84
• Formal Charge: 0
• Complexity: 2540.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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

References

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2. Siying Ren, Wen-Chao Geng, Xuexian Cui, Bian Wu, Zhe Zheng.  (2023)  A Label-Free and Continuous Fluorescence Detection for L–DOPA Decarboxylase Activity Based on Supramolecular Tandem Assay.  ChemistrySelect,  8  (2): (e202203646).  [PMID:] [10.1002/slct.202203646]

3. Yi He, Xiangjian Liao, Haonan Wu, Jialiang Huang, Yi Zhang, Yanyu Peng, Zhen Wang, Xin Cao, Caijun Wu, Xiaojun Luo.  (2022)  A controllable SERS biosensor for ultrasensitive detection of miRNAs based on porous MOFs and subject-object recognition ability.  SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,      [PMID:36512966] [10.1016/j.saa.2022.122134]

4. Lingxia Qin, Xinxin Ren, Kaiyue Hu, Di Wu, Zhiyong Guo, Sui Wang, Linwen Jiang, Yufang Hu.  (2022)  Supramolecular Host-Guest Interaction-Driven Electrochemical Recognition for Pyrophosphate and Alkaline Phosphatase Analysis.  CHEMBIOCHEM,  23  (20): (e202200413).  [PMID:35997506] [10.1002/cbic.202200413]

5. Guangliang Hou, Shenxi Min, Yuhan Zhao, Bin Dong, Lina Zhang, Dahua Li, Weichun Wu, Huifang Zhu, Bo Song.  (2020)  Emission shift of an amphiphilic α-cyanostilbene derivative through concentration-driven two-step assembly with cucurbit[7]uril.  DYES AND PIGMENTS,      [PMID:] [10.1016/j.dyepig.2020.108460]

6. Di Wu, Lingxia Qin, Yeping Cen, Jin Lu, Shaohua Ma, Yufang Hu.  (2024)  Advanced electrochemical detection of pyrophosphatase activity in LNCaP cells utilizing in-situ redox of copper.  MICROCHEMICAL JOURNAL,      [PMID:] [10.1016/j.microc.2024.111808]