Gossypolone , CAS No.4547-72-2

CAS: 4547-72-2 Cat. No.: G1356302 Molecular Weight: 546.5 EC Number: 636-929-9

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Names and Identifiers

• Canonical Smiles: CC1=C(C(=C2C(=C(C(=C(C2=C1O)C(C)C)O)O)C=O)O)C3=C(C(=O)C4=C(C(=O)C(=O)C(=C4C3=O)C=O)C(C)C)C
• IUPAC Name: 7-(8-formyl-3-methyl-1,4,6,7-tetraoxo-5-propan-2-ylnaphthalen-2-yl)-2,3,5,8-tetrahydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde
• InChIKey: FKZWANMBYLDTNI-UHFFFAOYSA-N
• INCHI: 1S/C30H26O10/c1-9(2)15-21-19(13(7-31)25(35)29(15)39)27(37)17(11(5)23(21)33)18-12(6)24(34)22-16(10(3)4)30(40)26(36)14(8-32)20(22)28(18)38/h7-10,33,35,37,39H,1-6H3
• Molecular Weight: 546.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Prenol lipids
      • Subclass Sesquiterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Sesquiterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Sesquiterpenoids
• Alternative Parents: Naphthols and derivatives Hydroquinones Aryl-aldehydes Vinylogous acids Cyclic ketones Polyols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Sesquiterpenoid - Cadinane sesquiterpenoid - 1-naphthol - 2-naphthol - Naphthalene - Hydroquinone - Aryl-aldehyde - Benzenoid - Vinylogous acid - Cyclic ketone - Polyol - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aldehyde - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.
• 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: 546.500 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 5
• Exact Mass: 546.153 Da
• Monoisotopic Mass: 546.153 Da
• Topological Polar Surface Area: 183.000 Ų
• Heavy Atom Count: 40
• Formal Charge: 0
• Complexity: 1300.000
• 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