Nyasicoside - ≥98% , CAS No.111518-94-6

CAS: 111518-94-6 Cat. No.: N1305697 PubChem CID: 10648327

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥98%

Nomes e identificadores

Sorrisos canónicos

C1=CC(=C(C=C1C#CCC(C(C2=CC(=C(C=C2)O)O)O)OC3C(C(C(C(O3)CO)O)O)O)O)O

IUPAC Name

(2R,3R,4S,5S,6R)-2-[(1R,2R)-1,5-bis(3,4-dihydroxyphenyl)-1-hydroxypent-4-yn-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

InChIKey

STEZVHWESYNLGU-XRWAXFQNSA-N

INCHI

1S/C23H26O11/c24-10-18-20(30)21(31)22(32)23(34-18)33-17(19(29)12-5-7-14(26)16(28)9-12)3-1-2-11-4-6-13(25)15(27)8-11/h4-9,17-32H,3,10H2/t17-,18-,19-,20-,21+,22-,23-/m1/s1

SMILES isoméricas

C1=CC(=C(C=C1C#CC[C@H]([C@@H](C2=CC(=C(C=C2)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O

PubChem CID

10648327

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Classe Fatty Acyls
      • Subclass Fatty acyl glycosides

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Fatty Acyls
• Subclass: Fatty acyl glycosides
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty acyl glycosides of mono- and disaccharides
• Alternative Parents: Alkyl glycosides Hexoses O-glycosyl compounds Fatty alcohols Catechols 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Benzene and substituted derivatives Oxanes Secondary alcohols Polyols Acetals Oxacyclic compounds Primary alcohols Aromatic alcohols Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Fatty acyl glycoside of mono- or disaccharide - Alkyl glycoside - Hexose monosaccharide - Glycosyl compound - O-glycosyl compound - Fatty alcohol - Catechol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Benzenoid - Monosaccharide - Oxane - Secondary alcohol - Organoheterocyclic compound - Oxacycle - Acetal - Polyol - Organic oxygen compound - Aromatic alcohol - Alcohol - Hydrocarbon derivative - Organooxygen compound - Primary alcohol - Aromatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. These are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.
• 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

Propriedades químicas e físicas

• Peso molecular: 478.400 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 9
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 7
• Exact Mass: 478.148 Da
• Monoisotopic Mass: 478.148 Da
• Topological Polar Surface Area: 201.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 708.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 7
• 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