Cucurbit[6]uril hydrate - ≥97% , CAS No.80262-44-8

CAS: 80262-44-8 Cat. No.: C131548 Fórmula: C₃₆H₃₆N₂₄O₁₂ · xH₂O Peso molecular: 996.82 (anhydrous basis) Beilstein Registry Number: 4933186 Número EC: 805-571-7

GRADE & PURITY ≥97%

Synonyms

SCHEMBL16272338 | DTXSID101317823 | SCHEMBL13527759 | CHEBI:51432 | Cucurbit[6]uril (CB[6]) hydrate, 99% | Cucurbit[n]uril b | 3,5,8,10,13,15,18,20,23,25,28,30,31,33,35,37,41,43,45,47,49,51,53,55-tetracosazanonadecacyclo[25.3.3.36,7.311,12.316,17.321,22.2

Storage

Room temperature

Shipped In

Normal

Descripción general

Cucurbit[6]uril hydrate is a compound that forms cavitands for host-guest complexation. Cavitands formed with Cucurbit[6]uril have been described to host small molecules, transition metals and lanthanides, and intercalating Pt(II) complexes. Cucurbit[6]uril is also described to increase the cytotoxicity of some Pt(II)-based intercalators, and as Cucurbit[n]uril (n = 6, 7, 8) compounds were further shown to prevent metal complex degradation by glutathione, they have been indicated as potential drug delivery cavitands of interest. Cucurbit[6]uril has also been described to form highly symmetric columnar channels as hydrate crystals.
A host molecule forming host-guest complexes

Specifications

Sinónimos

SCHEMBL16272338 | DTXSID101317823 | SCHEMBL13527759 | CHEBI:51432 | Cucurbit[6]uril (CB[6]) hydrate, 99% | Cucurbit[n]uril b | 3,5,8,10,13,15,18,20,23,25,28,30,31,33,35,37,41,43,45,47,49,51,53,55-tetracosazanonadecacyclo[25.3.3.36,7.311,12.316,17.321,22.2

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

Pubchem Sid

508816521

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/508816521

Sonrisas canónicas

C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5C%13C(N1C5=O)N1CN3C(=O)N4CN6C(=O)N7CN9C(=O)N2CN8C(=O)N%10CN%11C(=O)N%12CN%13C1=O

IUPAC Name

3,5,8,10,13,15,18,20,23,25,28,30,31,33,35,37,41,43,45,47,49,51,53,55-tetracosazanonadecacyclo[25.3.3.36,7.311,12.316,17.321,22.22,31.226,33.13,30.15,8.110,13.115,18.120,23.125,28.135,41.137,55.143,45.147,49.151,53]hexacontane-34,36,38,39,40,42,44,46,48,50,52,54-dodecone

InChIKey

MSBXTPRURXJCPF-UHFFFAOYSA-N

INCHI

1S/C36H36N24O12/c61-25-37-1-38-14-16-42(26(38)62)4-46-18-20-50(30(46)66)8-54-22-24-58(34(54)70)11-57-23-21-53(33(57)69)7-49-19-17-45(29(49)65)3-41(25)15-13(37)39-2-40(14)28(64)44(16)6-48(18)32(68)52(20)10-56(22)36(72)60(24)12-59(23)35(71)55(21)9-51(19)31(67)47(17)5-43(15)27(39)63/h13-24H,1-12H2

Isómeros SMILES

C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5C%13C(N1C5=O)N1CN3C(=O)N4CN6C(=O)N7CN9C(=O)N2CN8C(=O)N%10CN%11C(=O)N%12CN%13C1=O

WGK Alemania

3

Peso molecular

996.82 (anhydrous basis)

Beilstein

4933186

Reaxy-Rn

4173784

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4173784&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: 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
• Descripción: 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

Propiedades químicas y físicas

• Sensibilidad: Hygroscopic
• Peso molecular: 996.800 g/mol
• XLogP3: -6.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 0
• Exact Mass: 996.294 Da
• Monoisotopic Mass: 996.294 Da
• Topological Polar Surface Area: 283.000 Ų
• Heavy Atom Count: 72
• Formal Charge: 0
• Complexity: 2140.000
• 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