Mono-(6-ethanediamine-6-deoxy)-β-cyclodextrin - ≥99% , CAS No.60984-63-6

CAS: 60984-63-6 Cat. No.: M304129 Peso molecular: 1177.07

GRADE & PURITY ≥99%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥99%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥99%

Nombres e identificadores

• Pubchem Sid: 504765948
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504765948
• Sonrisas canónicas: C(CNCC1C2C(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)N
• 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-[(2-aminoethylamino)methyl]-10,15,20,25,30,35-hexakis(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
• InChIKey: NVTGXPLADYDNKR-LZITWAFGSA-N
• INCHI: 1S/C44H76N2O34/c45-1-2-46-3-10-31-17(53)24(60)38(67-10)75-32-11(4-47)69-40(26(62)19(32)55)77-34-13(6-49)71-42(28(64)21(34)57)79-36-15(8-51)73-44(30(66)23(36)59)80-37-16(9-52)72-43(29(65)22(37)58)78-35-14(7-50)70-41(27(63)20(35)56)76-33-12(5-48)68-39(74-31)25(61)18(33)54/h10-44,46-66H,1-9,45H2/t10-,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-,43-,44-/m1/s1
• Isómeros SMILES: C(CNC[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)N
• Peso molecular: 1177.07
• Reaxy-Rn: 49846255
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=49846255&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Not available
• Direct Parent: Oligosaccharides
• Alternative Parents: Aminosaccharides Oxanes Secondary alcohols Polyols Oxacyclic compounds Dialkylamines Acetals Primary alcohols Organopnictogen compounds Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Oligosaccharide - Amino saccharide - Oxane - Secondary alcohol - Acetal - Secondary aliphatic amine - Oxacycle - Organoheterocyclic compound - Secondary amine - Polyol - Organic nitrogen compound - Primary alcohol - Primary amine - Organonitrogen compound - Hydrocarbon derivative - Primary aliphatic amine - Organopnictogen compound - Amine - Alcohol - Aliphatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 1177.100 g/mol
• XLogP3: -15.700
• Hydrogen Bond Donor Count: 22
• Hydrogen Bond Acceptor Count: 36
• Rotatable Bond Count: 10
• Exact Mass: 1176.43 Da
• Monoisotopic Mass: 1176.43 Da
• Topological Polar Surface Area: 572.000 Ų
• Heavy Atom Count: 80
• Formal Charge: 0
• Complexity: 1900.000
• 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: 1

Referencias

1. Haibin Lu, Weifang Tong, Meixu Jiang, Huimin Liu, Chen Meng, Kai Wang, Xupeng Mu.  (2024)  Mitochondria-Targeted Multifunctional Nanoprodrugs by Inhibiting Metabolic Reprogramming for Combating Cisplatin-Resistant Lung Cancer.  ACS Nano,      [PMID:39088743] [10.1021/acsnano.4c04024]