Aristolactam AIIIa - ≥98% , CAS No.97399-91-2

CAS: 97399-91-2 Cat. No.: A1333489 PubChem CID: 10356352

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Verschickt in

Normal

Aktionsart

INHIBITOR

Reinheit

≥98%

Namen und Kennungen

Kanonisches Lächeln

COC1=C(C=C2C3=C(C=C4C=CC(=CC4=C31)O)NC2=O)O

IUPAC Name

4,14-dihydroxy-15-methoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one

InChIKey

PFXGXKFPTAJYHV-UHFFFAOYSA-N

INCHI

1S/C16H11NO4/c1-21-15-12(19)6-10-13-11(17-16(10)20)4-7-2-3-8(18)5-9(7)14(13)15/h2-6,18-19H,1H3,(H,17,20)

Isomere SMILES

COC1=C(C=C2C3=C(C=C4C=CC(=CC4=C31)O)NC2=O)O

PubChem CID

10356352

MeSH-Eintrag

Aristolactam AIIIa

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • Klasse Aristolactams

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Klasse: Aristolactams
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Aristolactams
• Alternative Parents: Phenanthrols Naphthols and derivatives Isoindolones Indoles and derivatives Anisoles Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Secondary carboxylic acid amides Lactams Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aristolactam - Phenanthrol - Phenanthrene - 2-naphthol - Naphthalene - Isoindolone - Indole or derivatives - Isoindole or derivatives - Anisole - Phenol ether - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Benzenoid - Lactam - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Ether - Azacycle - Organoheterocyclic compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as aristolactams. These are phenanthrenic compounds containing a five-membered lactam ring and a 1,3-dioxolane ring fused to the phenanthrene ring system.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 281.260 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 281.069 Da
• Monoisotopic Mass: 281.069 Da
• Topological Polar Surface Area: 78.800 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 442.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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