Apogossypol hexaacetate - ≥95% , CAS No.105201-55-6

CAS: 105201-55-6 Cat. No.: A996304 Molecular Weight: 714.800 EC Number: 634-648-6

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=CC2=C(C(=C(C=C2C(=C1C3=C(C4=CC(=C(C(=C4C=C3C)C(C)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C(C)C
• IUPAC Name: [3,8-diacetyloxy-6-methyl-4-propan-2-yl-7-(1,6,7-triacetyloxy-3-methyl-5-propan-2-ylnaphthalen-2-yl)naphthalen-2-yl] acetate
• InChIKey: MBTWPLWRPAVISC-UHFFFAOYSA-N
• INCHI: 1S/C40H42O12/c1-17(2)33-27-13-19(5)35(37(49-23(9)43)29(27)15-31(47-21(7)41)39(33)51-25(11)45)36-20(6)14-28-30(38(36)50-24(10)44)16-32(48-22(8)42)40(52-26(12)46)34(28)18(3)4/h13-18H,1-12H3
• Molecular Weight: 714.800

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Hexacarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Hexacarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Hexacarboxylic acids and derivatives
• Alternative Parents: Naphthalenes Carboxylic acid esters Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Hexacarboxylic acid or derivatives - Naphthalene - Benzenoid - Carboxylic acid ester - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups.
• 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: 714.800 g/mol
• XLogP3: 7.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 15
• Exact Mass: 714.268 Da
• Monoisotopic Mass: 714.268 Da
• Topological Polar Surface Area: 158.000 Ų
• Heavy Atom Count: 52
• Formal Charge: 0
• Complexity: 1240.000
• 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