Actinodaphnine - ≥95% , CAS No.517-69-1

CAS: 517-69-1 Cat. No.: A1306832 PubChem CID: 160502

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: COC1=C(C=C2CC3C4=C(C2=C1)C5=C(C=C4CCN3)OCO5)O
• IUPAC Name: (12S)-17-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaen-16-ol
• InChIKey: VYJUHRAQPIBWNV-LBPRGKRZSA-N
• INCHI: 1S/C18H17NO4/c1-21-14-7-11-10(5-13(14)20)4-12-16-9(2-3-19-12)6-15-18(17(11)16)23-8-22-15/h5-7,12,19-20H,2-4,8H2,1H3/t12-/m0/s1
• 異性体SMILES: COC1=C(C=C2C[C@H]3C4=C(C2=C1)C5=C(C=C4CCN3)OCO5)O
• 代替CAS番号: 517-69-1
• PubChem CID: 160502
• MeSH用語: actinodaphine

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• 分類: Aporphines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Aporphines
• Alternative Parents: Phenanthrenes and derivatives Benzoquinolines Tetrahydroisoquinolines Naphthalenes Benzodioxoles Anisoles Aralkylamines Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Oxacyclic compounds Dialkylamines Azacyclic compounds Acetals Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aporphine - Benzoquinoline - Phenanthrene - Naphthalene - Quinoline - Tetrahydroisoquinoline - Benzodioxole - Anisole - Aralkylamine - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Benzenoid - Organoheterocyclic compound - Oxacycle - Secondary amine - Azacycle - Acetal - Ether - Secondary aliphatic amine - Hydrocarbon derivative - Organic oxygen compound - Organonitrogen compound - Organic nitrogen compound - Organooxygen compound - Amine - Organopnictogen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as aporphines. These are quinoline alkaloids containing the dibenzo[de,g]quinoline ring system or a dehydrogenated derivative thereof.
• External Descriptors: Isoquinoline alkaloids

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: 311.300 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 311.116 Da
• Monoisotopic Mass: 311.116 Da
• Topological Polar Surface Area: 60.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 460.000
• 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