Prostephanaberrine - ≥97% , CAS No.105608-27-3

CAS: 105608-27-3 Cat. No.: P987954 PubChem CID: 184517

GRAU & PUREZA ≥97%

Storage

Room temperature

Especificações

Especificações e pureza

≥97%

Condições de armazenamento de armazenamento

Room temperature

Pureza

≥97%

Nomes e identificadores

Sorrisos canónicos

CN1CCC23C1(CC(C4=CC5=C(C=C42)OCO5)O)C(=O)C(=CC3)OC

IUPAC Name

(1R,11S,13S)-11-hydroxy-15-methoxy-20-methyl-5,7-dioxa-20-azapentacyclo[11.4.3.01,13.02,10.04,8]icosa-2,4(8),9,15-tetraen-14-one

InChIKey

AFTBFIOTWHPFTG-MJXNMMHHSA-N

INCHI

1S/C19H21NO5/c1-20-6-5-18-4-3-14(23-2)17(22)19(18,20)9-13(21)11-7-15-16(8-12(11)18)25-10-24-15/h3,7-8,13,21H,4-6,9-10H2,1-2H3/t13-,18+,19+/m0/s1

SMILES isoméricas

CN1CC[C@@]23[C@@]1(C[C@@H](C4=CC5=C(C=C42)OCO5)O)C(=O)C(=CC3)OC

CAS alternativo

105608-27-3

PubChem CID

184517

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Phenanthrenes and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Phenanthrenes and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenanthrenes and derivatives
• Alternative Parents: Tetralins Indoles and derivatives Benzodioxoles Cyclohexenones Aralkylamines N-alkylpyrrolidines Trialkylamines Secondary alcohols Oxacyclic compounds Azacyclic compounds Acetals Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenanthrene - Tetralin - Benzodioxole - Indole or derivatives - Cyclohexenone - Aralkylamine - N-alkylpyrrolidine - Pyrrolidine - Ketone - Secondary alcohol - Tertiary amine - Tertiary aliphatic amine - Acetal - Oxacycle - Organoheterocyclic compound - Azacycle - Hydrocarbon derivative - Amine - Alcohol - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene.
• 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: 343.400 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 343.142 Da
• Monoisotopic Mass: 343.142 Da
• Topological Polar Surface Area: 68.200 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 635.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

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

The CAS Number is 105608-27-3. InChIKey AFTBFIOTWHPFTG-MJXNMMHHSA-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.