Bequinostatin C , CAS No.152175-74-1

CAS: 152175-74-1 Cat. No.: B1260571 Molecular Weight: 486.5

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• Canonical Smiles: CCCCCC1=C(C(=C2C(=C1)C=CC3=C(C4=C(C=C32)C(=O)C5=C(C4=O)C(=CC(=C5)O)O)O)O)C(=O)O
• IUPAC Name: 1,7,9,11-tetrahydroxy-8,13-dioxo-3-pentylbenzo[a]tetracene-2-carboxylic acid
• InChIKey: NJGDHHRUAFIFFQ-UHFFFAOYSA-N
• INCHI: 1S/C28H22O8/c1-2-3-4-5-12-8-13-6-7-15-16(20(13)26(33)21(12)28(35)36)11-18-23(25(15)32)27(34)22-17(24(18)31)9-14(29)10-19(22)30/h6-11,29-30,32-33H,2-5H2,1H3,(H,35,36)
• Molecular Weight: 486.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthacenes
      • Subclass Tetracenequinones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthacenes
• Subclass: Tetracenequinones
• Intermediate Tree Nodes: Not available
• Direct Parent: Tetracenequinones
• Alternative Parents: Hydroxyanthraquinones Phenanthrols Naphthalenecarboxylic acids Naphthols and derivatives Salicylic acid and derivatives Aryl ketones 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Polyols Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Tetracenequinone - 9,10-anthraquinone - 1,4-anthraquinone - Hydroxyanthraquinone - Phenanthrol - Phenanthrene - 2-naphthalenecarboxylic acid - 2-naphthalenecarboxylic acid or derivatives - 1-naphthol - Hydroxybenzoic acid - Salicylic acid or derivatives - Aryl ketone - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Vinylogous acid - Ketone - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Polyol - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as tetracenequinones. These are polyaromatic hydrocarbon derivatives containing a tetracyclic cycle made up of four linearly fused benzene rings, one of which bears two ketone groups at position 1 and 4.
• 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

Chemical and Physical Properties

• Molecular Weight: 486.500 g/mol
• XLogP3: 7.000
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 5
• Exact Mass: 486.131 Da
• Monoisotopic Mass: 486.131 Da
• Topological Polar Surface Area: 152.000 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 874.000
• 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