Super Squalene; trans-Squalene;AddaVax , CAS No.1105

CAS: 1105 Cat. No.: S1047639 Molecular Weight: 410.700

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(=CCCC(=CCCC(=CCCC=C(C)CCC=C(C)CCC=C(C)C)C)C)C
• IUPAC Name: 2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
• InChIKey: YYGNTYWPHWGJRM-UHFFFAOYSA-N
• INCHI: 1S/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3
• Molecular Weight: 410.700

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Triterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Triterpenoids
• Alternative Parents: Branched unsaturated hydrocarbons Unsaturated aliphatic hydrocarbons Acyclic olefins
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Triterpenoid - Branched unsaturated hydrocarbon - Unsaturated aliphatic hydrocarbon - Unsaturated hydrocarbon - Olefin - Acyclic olefin - Hydrocarbon - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
• External Descriptors: a small molecule

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: 410.700 g/mol
• XLogP3: 11.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 15
• Exact Mass: 410.391 Da
• Monoisotopic Mass: 410.391 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 578.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 4
• The total count of all stereochemical bonds: 4
• Covalently-Bonded Unit Count: 1