(+)-Stepharine , CAS No.193686

CAS: 193686 Cat. No.: S1026536 Fórmula: C₁₈H₁₉NO₃ Peso molecular: 297.300

Storage

Room temperature

Specifications

Condições de armazenamento de armazenamento

Room temperature

Nomes e identificadores

• Sorrisos canónicos: COC1=C(C2=C3[C@@H](CC24C=CC(=O)C=C4)NCCC3=C1)OC
• IUPAC Name: (4R)-10,11-dimethoxyspiro[5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-2,4'-cyclohexa-2,5-diene]-1'-one
• InChIKey: OGJKMZVUJJYWKO-CYBMUJFWSA-N
• INCHI: 1S/C18H19NO3/c1-21-14-9-11-5-8-19-13-10-18(6-3-12(20)4-7-18)16(15(11)13)17(14)22-2/h3-4,6-7,9,13,19H,5,8,10H2,1-2H3/t13-/m1/s1
• Peso molecular: 297.300

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • Classe Proaporphines

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Classe: Proaporphines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Proaporphines
• Alternative Parents: Tetrahydroisoquinolines Indanes Anisoles Aralkylamines Alkyl aryl ethers Cyclic ketones Dialkylamines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Proaporphine - Tetrahydroisoquinoline - Indane - Anisole - Alkyl aryl ether - Aralkylamine - Benzenoid - Ketone - Cyclic ketone - Secondary aliphatic amine - Ether - Secondary amine - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Amine - Organic nitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as proaporphines. These are benzylisoquinoline derivatives characterized by the presence of a spirocyclohexane ring that can occur in various oxidation levels, from cyclohexadienone to cyclohexanol.
• 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

Propriedades químicas e físicas

• Peso molecular: 297.300 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 297.136 Da
• Monoisotopic Mass: 297.136 Da
• Topological Polar Surface Area: 47.600 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 510.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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

Perguntas frequentes

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 193686, the molecular formula is C18H19NO3, and the molecular weight is 297.300 g/mol. InChIKey OGJKMZVUJJYWKO-CYBMUJFWSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.