Broussonetine A - ≥98% , CAS No.173220-07-0

CAS: 173220-07-0 Cat. No.: B664225 Peso molecular: 507.61 PubChem CID: 177262

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: C(CCCCC1C(C(C(N1)CO)O)OC2C(C(C(C(O2)CO)O)O)O)CCCCC(=O)CCCO
• IUPAC Name: 1-hydroxy-13-[(3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrrolidin-2-yl]tridecan-4-one
• InChIKey: LYIJINGICVFWEP-OWASOCSESA-N
• INCHI: 1S/C24H45NO10/c26-12-8-10-15(29)9-6-4-2-1-3-5-7-11-16-23(19(30)17(13-27)25-16)35-24-22(33)21(32)20(31)18(14-28)34-24/h16-28,30-33H,1-14H2/t16?,17-,18-,19+,20-,21+,22-,23-,24+/m1/s1
• Isómeros SMILES: C(CCCCC1[C@H]([C@H]([C@H](N1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CCCCC(=O)CCCO
• PubChem CID: 177262
• Peso molecular: 507.61

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: 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 Oxanes Pyrrolidines 1,2-aminoalcohols Ketones Secondary alcohols Oxacyclic compounds Dialkylamines Azacyclic compounds Acetals Polyols Organopnictogen compounds Organic oxides Primary alcohols Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Fatty acyl glycoside of mono- or disaccharide - Hexose monosaccharide - Alkyl glycoside - O-glycosyl compound - Glycosyl compound - Monosaccharide - Oxane - Pyrrolidine - Secondary alcohol - 1,2-aminoalcohol - Ketone - Organoheterocyclic compound - Secondary amine - Secondary aliphatic amine - Polyol - Acetal - Azacycle - Oxacycle - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Primary alcohol - Hydrocarbon derivative - Organic oxide - Carbonyl group - Amine - Organopnictogen compound - Aldehyde - Alcohol - Organic oxygen compound - Aliphatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 507.600 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 8
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 17
• Exact Mass: 507.304 Da
• Monoisotopic Mass: 507.304 Da
• Topological Polar Surface Area: 189.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 597.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 8
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1