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

CAS: 60984-63-6 Cat. No.: M304129 Formula: C₄₄H₇₆N₂O₃₄ Peso molecolare: 1177.07

GRADE & PURITY ≥99%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifiche e purezza

≥99%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥99%

Nomi e identificatori

Pubchem Sid

504765948

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504765948

Sorrisi canonici

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

Isomeri 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 molecolare

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
    • Classe Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: 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
• Descrizione: 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

Proprietà chimiche e fisiche

• Peso molecolare: 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