Cucurbit[5]uril , CAS No.259886-49-2

CAS: 259886-49-2 Cat. No.: C1315819 Formule: C₃0H₃0N₂0O₁0 Poids moléculaire: 962.83 PubChem CID: 6096206

Storage

Room temperature

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Specifications

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Noms et identifiants

Sourires canoniques

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

InChIKey

VKSVEHYLRGITRK-UHFFFAOYSA-N

INCHI

1S/C30H30N20O10/c51-21-31-1-32-12-14-36(22(32)52)4-40-16-18-44(26(40)56)8-48-20-19-47(29(48)59)7-43-17-15-39(25(43)55)3-35(21)13-11(31)33-2-34(12)24(54)38(14)6-42(16)28(58)46(18)10-50(20)30(60)49(19)9-45(17)27(57)41(15)5-37(13)23(33)53/h11-20H,1-10H2

Isomères SMILES

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

PubChem CID

6096206

Poids moléculaire

962.83

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: 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

Propriétés chimiques et physiques

• Poids moléculaire: 830.700 g/mol
• XLogP3: -5.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 0
• Exact Mass: 830.245 Da
• Monoisotopic Mass: 830.245 Da
• Topological Polar Surface Area: 236.000 Ų
• Heavy Atom Count: 60
• Formal Charge: 0
• Complexity: 1740.000
• 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