Bernardioside A - ≥98% , CAS No.121368-52-3

CAS: 121368-52-3 Cat. No.: B974329 PubChem CID: 14699964

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Room temperature

Pureza

≥98%

Nomes e identificadores

• Sorrisos canónicos: CC1(CCC2(C(C1)C3=CCC4C(C3(CC2O)C)(CCC5C4(CC(C(C5(C)CO)OC6C(C(C(C(O6)CO)O)O)O)O)C)C)C(=O)O)C
• IUPAC Name: (4aR,5R,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• InChIKey: XFVGJHHHDVZQFB-FWVVSBQTSA-N
• INCHI: 1S/C36H58O11/c1-31(2)11-12-36(30(44)45)19(13-31)18-7-8-23-32(3)14-20(39)28(47-29-27(43)26(42)25(41)21(16-37)46-29)33(4,17-38)22(32)9-10-34(23,5)35(18,6)15-24(36)40/h7,19-29,37-43H,8-17H2,1-6H3,(H,44,45)/t19-,20-,21+,22+,23+,24+,25+,26-,27+,28-,29-,32-,33-,34+,35+,36+/m0/s1
• SMILES isoméricas: C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)(C[C@@H]([C@@H]([C@@]3(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C
• PubChem CID: 14699964

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Prenol lipids
• Subclass: Terpene glycosides
• Intermediate Tree Nodes: Triterpene glycosides
• Direct Parent: Triterpene saponins
• Alternative Parents: Triterpenoids 12-alpha-hydroxysteroids Fatty acyl glycosides of mono- and disaccharides Hexoses O-glycosyl compounds Beta hydroxy acids and derivatives Oxanes Secondary alcohols Cyclic alcohols and derivatives Acetals Polyols Carboxylic acids Oxacyclic compounds Monocarboxylic acids and derivatives Carbonyl compounds Organic oxides Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Triterpene saponin - Triterpenoid - 12-hydroxysteroid - Hydroxysteroid - 12-alpha-hydroxysteroid - Steroid - Fatty acyl glycoside - Fatty acyl glycoside of mono- or disaccharide - Hexose monosaccharide - Glycosyl compound - O-glycosyl compound - Beta-hydroxy acid - Fatty acyl - Oxane - Monosaccharide - Hydroxy acid - Cyclic alcohol - Secondary alcohol - Organoheterocyclic compound - Oxacycle - Carboxylic acid derivative - Carboxylic acid - Acetal - Polyol - Monocarboxylic acid or derivatives - Primary alcohol - Carbonyl group - Alcohol - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Aliphatic heteropolycyclic compound
• Descrição: 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

Propriedades químicas e físicas

• Peso molecular: 666.800 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 8
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 5
• Exact Mass: 666.398 Da
• Monoisotopic Mass: 666.398 Da
• Topological Polar Surface Area: 197.000 Ų
• Heavy Atom Count: 47
• Formal Charge: 0
• Complexity: 1270.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 16
• 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

Perguntas frequentes

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 121368-52-3. InChIKey XFVGJHHHDVZQFB-FWVVSBQTSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.