Araloside X - ≥98% , CAS No.344911-90-6

CAS: 344911-90-6 Cat. No.: A664195 PubChem CID: 75412553

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: CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C)C2C1)C)C(=O)OC1C(C(C(C(O1)CO)O)O)O)C
• IUPAC Name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• InChIKey: WMSZDXQCLFUBAQ-FJNJJAFCSA-N
• INCHI: 1S/C60H98O28/c1-55(2)14-16-60(54(78)88-51-44(76)41(73)36(68)28(21-63)81-51)17-15-58(6)24(25(60)18-55)8-9-32-57(5)12-11-33(56(3,4)31(57)10-13-59(32,58)7)84-53-48(87-50-43(75)40(72)35(67)27(20-62)80-50)47(38(70)30(23-65)83-53)86-52-45(77)46(37(69)29(22-64)82-52)85-49-42(74)39(71)34(66)26(19-61)79-49/h8,25-53,61-77H,9-23H2,1-7H3/t25-,26+,27+,28+,29+,30+,31-,32+,33-,34+,35+,36+,37+,38+,39-,40-,41-,42+,43+,44+,45+,46-,47-,48+,49-,50-,51-,52-,53-,57-,58+,59+,60-/m0/s1
• Isómeros SMILES: C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
• CAS alternativo: 344911-90-6
• PubChem CID: 75412553

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Clase Prenol lipids
      • Subclass Terpene glycosides
        • Level5 Triterpene glycosides
          • Level6 Triterpene saponins

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Prenol lipids
• Subclass: Terpene glycosides
• Intermediate Tree Nodes: Triterpene glycosides
• Direct Parent: Triterpene saponins
• Alternative Parents: Triterpenoids Oligosaccharides Fatty acyl glycosides O-glycosyl compounds Oxanes Secondary alcohols Carboxylic acid esters Polyols Oxacyclic compounds Monocarboxylic acids and derivatives Acetals Primary alcohols Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Triterpene saponin - Triterpenoid - Oligosaccharide - Fatty acyl glycoside - O-glycosyl compound - Glycosyl compound - Fatty acyl - Oxane - Secondary alcohol - Carboxylic acid ester - Oxacycle - Organoheterocyclic compound - Polyol - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Acetal - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Carbonyl group - Alcohol - Aliphatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.
• 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: 1267.400 g/mol
• XLogP3: -0.700
• Hydrogen Bond Donor Count: 17
• Hydrogen Bond Acceptor Count: 28
• Rotatable Bond Count: 16
• Exact Mass: 1266.62 Da
• Monoisotopic Mass: 1266.62 Da
• Topological Polar Surface Area: 453.000 Ų
• Heavy Atom Count: 88
• Formal Charge: 0
• Complexity: 2440.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 33
• 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