1,3-Distearyl-2-octanoylglycerol , CAS No.121043-30-9

CAS: 121043-30-9 Cat. No.: D968529 Molecular Weight: 752.21 PubChem CID: 129341

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC
• IUPAC Name: (3-octadecanoyloxy-2-(113C)octanoyloxypropyl) octadecanoate
• InChIKey: ROSIALNPQYBSCH-RBMVYKJLSA-N
• INCHI: 1S/C47H90O6/c1-4-7-10-13-15-17-19-21-23-25-27-29-31-34-36-39-45(48)51-42-44(53-47(50)41-38-33-12-9-6-3)43-52-46(49)40-37-35-32-30-28-26-24-22-20-18-16-14-11-8-5-2/h44H,4-43H2,1-3H3/i47+1
• Isomeric SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)O[13C](=O)CCCCCCC
• PubChem CID: 129341
• Molecular Weight: 752.21

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Glycerolipids
      • Subclass Triradylcglycerols

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Glycerolipids
• Subclass: Triradylcglycerols
• Intermediate Tree Nodes: Not available
• Direct Parent: Triacylglycerols
• Alternative Parents: Tricarboxylic acids and derivatives Fatty acid esters Carboxylic acid esters Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Triacyl-sn-glycerol - Tricarboxylic acid or derivatives - Fatty acid ester - Fatty acyl - Carboxylic acid ester - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages.
• 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: 752.200 g/mol
• XLogP3: 19.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 46
• Exact Mass: 751.677 Da
• Monoisotopic Mass: 751.677 Da
• Topological Polar Surface Area: 78.900 Ų
• Heavy Atom Count: 53
• Formal Charge: 0
• Complexity: 733.000
• Isotope Atom Count: 1
• 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