Morphine-6-glucuronide - ≥95% , CAS No.20290-10-2

CAS: 20290-10-2 Cat. No.: M1329155 分子式: C₂₃H₂₇NO₉ 分子量: 461.5 EC番号: 633-836-5 PubChem CID: 5360621

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: CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(C=C4)OC6C(C(C(C(O6)C(=O)O)O)O)O
• IUPAC Name: (2S,3S,4S,5R,6R)-6-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• InChIKey: GNJCUHZOSOYIEC-GAROZEBRSA-N
• INCHI: 1S/C23H27NO9/c1-24-7-6-23-10-3-5-13(31-22-17(28)15(26)16(27)19(33-22)21(29)30)20(23)32-18-12(25)4-2-9(14(18)23)8-11(10)24/h2-5,10-11,13,15-17,19-20,22,25-28H,6-8H2,1H3,(H,29,30)/t10-,11+,13-,15-,16-,17+,19-,20-,22+,23-/m0/s1
• 異性体SMILES: CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3[C@H](C=C4)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O
• WGKドイツ: 3
• RTECS: LZ6500700
• PubChem CID: 5360621
• 分子量: 461.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • 分類 Morphinans

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• 分類: Morphinans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Morphinans
• Alternative Parents: O-glucuronides Phenanthrenes and derivatives O-glycosyl compounds Tetralins Coumarans Alkyl aryl ethers Aralkylamines Beta hydroxy acids and derivatives 1-hydroxy-2-unsubstituted benzenoids Pyrans Piperidines Monosaccharides Oxanes Trialkylamines Secondary alcohols Amino acids Monocarboxylic acids and derivatives Acetals Carboxylic acids Azacyclic compounds Polyols Oxacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Morphinan - 1-o-glucuronide - O-glucuronide - Phenanthrene - Glucuronic acid or derivatives - Glycosyl compound - O-glycosyl compound - Tetralin - Coumaran - Alkyl aryl ether - Beta-hydroxy acid - 1-hydroxy-2-unsubstituted benzenoid - Aralkylamine - Benzenoid - Hydroxy acid - Monosaccharide - Oxane - Piperidine - Pyran - Amino acid or derivatives - Tertiary aliphatic amine - Tertiary amine - Amino acid - Secondary alcohol - Azacycle - Oxacycle - Polyol - Carboxylic acid derivative - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Carboxylic acid - Acetal - Ether - Hydrocarbon derivative - Organic nitrogen compound - Amine - Organic oxygen compound - Carbonyl group - Alcohol - Organopnictogen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as morphinans. These are polycyclic compounds with a four-ring skeleton with three condensed six-member rings forming a partially hydrogenated phenanthrene moiety, one of which is aromatic while the two others are alicyclic.
• External Descriptors: morphinane alkaloid

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: 461.500 g/mol
• XLogP3: -2.900
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 3
• Exact Mass: 461.169 Da
• Monoisotopic Mass: 461.169 Da
• Topological Polar Surface Area: 149.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 839.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 10
• 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