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

CAS: 20290-10-2 Cat. No.: M1329155 Formula: C₂₃H₂₇NO₉ Molecular Weight: 461.5 EC Number: 633-836-5 PubChem CID: 5360621

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: 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
• Isomeric 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 Germany: 3
• RTECS: LZ6500700
• PubChem CID: 5360621
• Molecular Weight: 461.5

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Class: 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
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 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