Carvedilol Glucuronide - ≥95% , CAS No.114869-83-9

CAS: 114869-83-9 Cat. No.: C1284428 分子式: C₃₀H₃₄N₂O₁₀ 分子量: 582.6 PubChem CID: 49849580

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

仕様と純度

≥95%

保管条件

Room temperature

入荷

Normal

純度

≥95%

名前と識別子

• カノニカル・スマイル: COC1=CC=CC=C1OCCNCC(COC2=CC=CC3=C2C4=CC=CC=C4N3)OC5C(C(C(C(O5)C(=O)O)O)O)O
• IUPAC Name: (2S,3S,4S,5R,6R)-6-[1-(9H-carbazol-4-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• InChIKey: PUVQFGCELBOSRN-VKTJNCFWSA-N
• INCHI: 1S/C30H34N2O10/c1-38-21-10-4-5-11-22(21)39-14-13-31-15-17(41-30-27(35)25(33)26(34)28(42-30)29(36)37)16-40-23-12-6-9-20-24(23)18-7-2-3-8-19(18)32-20/h2-12,17,25-28,30-35H,13-16H2,1H3,(H,36,37)/t17?,25-,26-,27+,28-,30+/m0/s1
• 異性体SMILES: COC1=CC=CC=C1OCCNCC(COC2=CC=CC3=C2C4=CC=CC=C4N3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O
• PubChem CID: 49849580
• 分子量: 582.6

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • 分類 Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates
        • Level5 Sugar acids and derivatives
          • Level6 Glucuronic acid derivatives
            • Level7 Glucuronides
              • Level8 O-glucuronides

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 分類: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Sugar acids and derivatives - Glucuronic acid derivatives - Glucuronides
• Direct Parent: O-glucuronides
• Alternative Parents: Carbazoles Hexoses O-glycosyl compounds Indoles Phenoxy compounds Anisoles Methoxybenzenes Alkyl aryl ethers Beta hydroxy acids and derivatives Oxanes Pyrans Pyrroles Heteroaromatic compounds Secondary alcohols Amino acids Acetals Dialkylamines Carboxylic acids Azacyclic compounds Oxacyclic compounds Monocarboxylic acids and derivatives Polyols Organic oxides Hydrocarbon derivatives Carbonyl compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-o-glucuronide - O-glucuronide - Carbazole - Hexose monosaccharide - Glycosyl compound - O-glycosyl compound - Indole - Indole or derivatives - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - Beta-hydroxy acid - Monocyclic benzene moiety - Hydroxy acid - Monosaccharide - Benzenoid - Oxane - Pyran - Pyrrole - Heteroaromatic compound - Secondary alcohol - Amino acid or derivatives - Amino acid - Secondary amine - Polyol - Organoheterocyclic compound - Acetal - Carboxylic acid derivative - Carboxylic acid - Secondary aliphatic amine - Ether - Monocarboxylic acid or derivatives - Azacycle - Oxacycle - Organopnictogen compound - Organonitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Alcohol - Organic nitrogen compound - Carbonyl group - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an 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

化学的性質と物理的性質

• 分子量: 582.600 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 13
• Exact Mass: 582.221 Da
• Monoisotopic Mass: 582.221 Da
• Topological Polar Surface Area: 172.000 Ų
• Heavy Atom Count: 42
• Formal Charge: 0
• Complexity: 853.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• 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