Adonifoline - ≥95% , CAS No.115712-88-4

CAS: 115712-88-4 Cat. No.: A935320 PubChem CID: 15736564

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1C2(CC3(CO1)C(O3)(C(=O)OCC4=CCN5C4C(CC5)OC2=O)C)O
• IUPAC Name: (1R,20R)-4-hydroxy-5,10-dimethyl-2,6,9,12-tetraoxa-17-azapentacyclo[12.5.1.14,8.08,10.017,20]henicos-14-ene-3,11-dione
• InChIKey: MYOFCWPLRKBPJD-AQYQBICXSA-N
• INCHI: 1S/C18H23NO7/c1-10-18(22)8-17(9-24-10)16(2,26-17)14(20)23-7-11-3-5-19-6-4-12(13(11)19)25-15(18)21/h3,10,12-13,22H,4-9H2,1-2H3/t10?,12-,13-,16?,17?,18?/m1/s1
• Isomeric SMILES: CC1C2(CC3(CO1)C(O3)(C(=O)OCC4=CCN5[C@H]4[C@@H](CC5)OC2=O)C)O
• PubChem CID: 15736564
• MeSH Entry Terms: adonifoline

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Macrolides and analogues

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Macrolides and analogues
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Macrolides and analogues
• Alternative Parents: Alkaloids and derivatives Pyrrolizines Oxanes Dicarboxylic acids and derivatives N-alkylpyrrolidines Tertiary alcohols Pyrrolines Trialkylamines Amino acids and derivatives Carboxylic acid esters Lactones Oxacyclic compounds Dialkyl ethers Azacyclic compounds Epoxides Hydrocarbon derivatives Carbonyl compounds Organic oxides
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Senecionan-skeleton - Macrolide - Alkaloid or derivatives - Pyrrolizine - Dicarboxylic acid or derivatives - Oxane - N-alkylpyrrolidine - Tertiary alcohol - Pyrroline - Pyrrolidine - Amino acid or derivatives - Carboxylic acid ester - Lactone - Tertiary aliphatic amine - Tertiary amine - Carboxylic acid derivative - Dialkyl ether - Oxirane - Ether - Oxacycle - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Amine - Organic oxygen compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - Alcohol - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.
• 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

• Molecular Weight: 365.400 g/mol
• XLogP3: -1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 0
• Exact Mass: 365.147 Da
• Monoisotopic Mass: 365.147 Da
• Topological Polar Surface Area: 97.800 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 722.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 4
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1