Rebaudioside A - 10mM in DMSO , CAS No.58543-16-1

CAS: 58543-16-1 Cat. No.: R424893 Fórmula: C₄₄H₇₀O₂₃ Peso molecular: 967.01 Beilstein Registry Number: 6470556 Número EC: 611-696-6 PubChem CID: 6918840

CALIDAD & PUREZA 10mM in DMSO

Synonyms

DTXSID8047898 | B3FUD0528F | 1-O-(13alpha-{[beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->3)]-beta-D-glucopyranosyl]oxy}-18-oxo-5beta,8alpha,9beta,10alpha-kaur-16-en-18-yl)-beta-D-glucopyranose | Chrysanta AR-P | DTXCID50819922 | CBDivE_001904 |

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Especificaciones

Sinónimos

DTXSID8047898 | B3FUD0528F | 1-O-(13alpha-{[beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->3)]-beta-D-glucopyranosyl]oxy}-18-oxo-5beta,8alpha,9beta,10alpha-kaur-16-en-18-yl)-beta-D-glucopyranose | Chrysanta AR-P | DTXCID50819922 | CBDivE_001904 |

Especificaciones y pureza

10mM in DMSO

Condiciones de almacenamiento de almacenamiento

Store at -80°C

Enviado en

Dry ice packs + Cold packs

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Tipo de acción

INHIBITOR

Nombres e identificadores

Pubchem Sid

528763355

Sonrisas canónicas

CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)OC6C(C(C(C(O6)CO)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)(C)C(=O)OC8C(C(C(C(O8)CO)O)O)O

IUPAC Name

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4S,5R,9S,10R,13S)-13-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

InChIKey

HELXLJCILKEWJH-NCGAPWICSA-N

INCHI

1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1

Isómeros SMILES

C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O

WGK Alemania

3

RTECS

NZ8174800

PubChem CID

6918840

Peso molecular

967.01

Beilstein

6470556

Reaxy-Rn

6470556

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Prenol lipids
• Subclass: Terpene glycosides
• Intermediate Tree Nodes: Diterpene glycosides
• Direct Parent: Steviol glycosides
• Alternative Parents: Oligosaccharides Kaurane diterpenoids 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: Steviol glycoside - Oligosaccharide - Diterpenoid - Kaurane diterpenoid - Fatty acyl glycoside - Glycosyl compound - O-glycosyl compound - Fatty acyl - Oxane - Carboxylic acid ester - Secondary alcohol - Oxacycle - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Acetal - Carboxylic acid derivative - Polyol - Organooxygen compound - Organic oxygen compound - Organic oxide - Alcohol - Hydrocarbon derivative - Carbonyl group - Primary alcohol - Aliphatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as steviol glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically linked to a steviol (a diterpenoid based on a 13-Hydroxykaur-16-en-18-oic acid) moiety.
• 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

• Rotación específica [α]: -33° (C=1,H2O)
• Punto de fusión (°C): 235°C(lit.)
• Peso molecular: 967.000 g/mol
• XLogP3: -2.800
• Hydrogen Bond Donor Count: 14
• Hydrogen Bond Acceptor Count: 23
• Rotatable Bond Count: 13
• Exact Mass: 966.431 Da
• Monoisotopic Mass: 966.431 Da
• Topological Polar Surface Area: 374.000 Ų
• Heavy Atom Count: 67
• Formal Charge: 0
• Complexity: 1760.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 26
• 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