BRD7552 - ≥98%(HPLC) , CAS No.1137359-47-7

CAS: 1137359-47-7 Cat. No.: B166019 Molecular Weight: 711.63 PubChem CID: 23891512

GRADE & PURITY ≥98%(HPLC)

Synonyms

Ethyl 4-(((((2R，3R，4S，5R，6S)-4，5-bis((benzo[d][1，3]dioxol-5-ylcarbamoyl)oxy)-2-(hydroxymethyl)-6-methoxytetrahydro-2H-pyran-3-yl)oxy)carbonyl)amino)benzoate

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

Ethyl 4-(((((2R，3R，4S，5R，6S)-4，5-bis((benzo[d][1，3]dioxol-5-ylcarbamoyl)oxy)-2-(hydroxymethyl)-6-methoxytetrahydro-2H-pyran-3-yl)oxy)carbonyl)amino)benzoate

Specifications & Purity

≥98%(HPLC)

Biochemical and Physiological Mechanisms

PDX1 transcription factor inducer; up regulates PDX1 expression in both primary human islets and ductal cells. Induces epigenetic changes in the PDX1 promoter consistent with transcriptional activation. Increases insulin expression in PANC-1 cells, primar

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 488200606
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488200606
• Canonical Smiles: CCOC(=O)C1=CC=C(C=C1)NC(=O)OC2C(OC(C(C2OC(=O)NC3=CC4=C(C=C3)OCO4)OC(=O)NC5=CC6=C(C=C5)OCO6)OC)CO
• IUPAC Name: ethyl 4-[[(2R,3R,4S,5R,6S)-4,5-bis(1,3-benzodioxol-5-ylcarbamoyloxy)-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxycarbonylamino]benzoate
• InChIKey: AAOLIMLEFKWKOY-IXMSMLDRSA-N
• INCHI: 1S/C33H33N3O15/c1-3-43-29(38)17-4-6-18(7-5-17)34-31(39)49-26-25(14-37)48-30(42-2)28(51-33(41)36-20-9-11-22-24(13-20)47-16-45-22)27(26)50-32(40)35-19-8-10-21-23(12-19)46-15-44-21/h4-13,25-28,30,37H,3,14-16H2,1-2H3,(H,34,39)(H,35,40)(H,36,41)/t25-,26-,27+,28-,30+/m1/s1
• Isomeric SMILES: CCOC(=O)C1=CC=C(C=C1)NC(=O)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2OC(=O)NC3=CC4=C(C=C3)OCO4)OC(=O)NC5=CC6=C(C=C5)OCO6)OC)CO
• PubChem CID: 23891512
• Molecular Weight: 711.63

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates
        • Level5 Glycosyl compounds
          • Level6 O-glycosyl compounds

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Glycosyl compounds
• Direct Parent: O-glycosyl compounds
• Alternative Parents: Phenylcarbamic acid esters Benzoic acid esters Benzodioxoles Benzoyl derivatives Oxanes Monosaccharides Carbamate esters Carboxylic acid esters Acetals Oxacyclic compounds Monocarboxylic acids and derivatives Carbonyl compounds Organonitrogen compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Primary alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: O-glycosyl compound - Phenylcarbamic acid ester - Benzoate ester - Benzodioxole - Benzoic acid or derivatives - Benzoyl - Monocyclic benzene moiety - Benzenoid - Oxane - Monosaccharide - Carbamic acid ester - Carboxylic acid ester - Oxacycle - Acetal - Organoheterocyclic compound - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Carbonyl group - Alcohol - Organopnictogen compound - Organic oxide - Primary alcohol - Hydrocarbon derivative - Organonitrogen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.
• 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

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 71.16, Max Conc. mM: 100
• Molecular Weight: 711.600 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 15
• Rotatable Bond Count: 14
• Exact Mass: 711.191 Da
• Monoisotopic Mass: 711.191 Da
• Topological Polar Surface Area: 217.000 Ų
• Heavy Atom Count: 51
• Formal Charge: 0
• Complexity: 1200.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• 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