16,17-Dihydroxyviolanthrone - ≥95% , CAS No.128-59-6

CAS: 128-59-6 Cat. No.: D302330 Peso molecular: 488.49

GRADE & PURITY ≥95%

Synonyms

W-108372 | 16,17-Dihydroxyanthra[9,1,2-cde]-benzo[rst]pentaphene-5,10-dione | 16,17-Dihydroxyanthra[9,1,2-cde]benzo[rst]pentaphene-5,10-dione | Dinaphtho[1,3-cd:3',2',1'-lm]perylene-5,10-dione, 16,17-dihydroxy- | UNII-GA294C8LU4 | 30,34-dihydroxynonacyclo

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Sinónimos

W-108372 | 16, 17-Dihydroxyanthra[9, 1, 2-cde]-benzo[rst]pentaphene-5, 10-dione | 16, 17-Dihydroxyanthra[9, 1, 2-cde]benzo[rst]pentaphene-5, 10-dione | Dinaphtho[1, 3-cd:3', 2', 1'-lm]perylene-5, 10-dione, 16, 17-dihydroxy- | UNII-GA294C8LU4 | 30, 34-dihydroxynonacyclo

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature, Desiccated

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C2C(=C1)C3=CC(=C4C5=C(C=CC(=C35)C2=O)C6=C7C4=C(C=C8C7=C(C=C6)C(=O)C9=CC=CC=C98)O)O
• IUPAC Name: 30,34-dihydroxynonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2(34),3(16),4(13),5(33),6,8,10,14,17(31),18,20(32),22,24,26,28-hexadecaene-12,21-dione
• InChIKey: MGYICCKROPVHMA-UHFFFAOYSA-N
• INCHI: 1S/C34H16O4/c35-25-13-23-15-5-1-3-7-19(15)33(37)21-11-9-17-18-10-12-22-28-24(16-6-2-4-8-20(16)34(22)38)14-26(36)32(30(18)28)31(25)29(17)27(21)23/h1-14,35-36H
• Isómeros SMILES: C1=CC=C2C(=C1)C3=CC(=C4C5=C(C=CC(=C35)C2=O)C6=C7C4=C(C=C8C7=C(C=C6)C(=O)C9=CC=CC=C98)O)O
• Peso molecular: 488.49
• Reaxy-Rn: 2030453
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2030453&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Pyrenes
      • Subclass Benzopyrenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Pyrenes
• Subclass: Benzopyrenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzopyrenes
• Alternative Parents: Chrysenes Phenanthrols Anthracenes Naphthols and derivatives 1-hydroxy-2-unsubstituted benzenoids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Benzo-a-pyrene - Chrysene - Phenanthrol - Phenanthrene - Anthracene - 1-naphthol - 2-naphthol - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homopolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzopyrenes. These are organic compounds containing a benzene fused to a pyrene(benzo[def]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

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 488.500 g/mol
• XLogP3: 7.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 488.105 Da
• Monoisotopic Mass: 488.105 Da
• Topological Polar Surface Area: 74.600 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 942.000
• 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