CID 10394654 - ≥95% , CAS No.22255-10-3

CAS: 22255-10-3 Cat. No.: C970336 PubChem CID: 10394654

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Room temperature

Pureza

≥95%

Nomes e identificadores

• Sorrisos canónicos: CCCCCCCCCCCCCCCC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC=C4C3(CCC5(C4C(C(CC5)C)C)C)C)C)C
• IUPAC Name: [(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] hexadecanoate
• InChIKey: BHPGRVQWTLDDQX-IBZMRETLSA-N
• INCHI: 1S/C46H80O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(47)48-39-28-30-44(7)37(42(39,4)5)27-31-46(9)38(44)25-24-36-41-35(3)34(2)26-29-43(41,6)32-33-45(36,46)8/h24,34-35,37-39,41H,10-23,25-33H2,1-9H3/t34-,35+,37+,38-,39+,41+,43-,44+,45-,46-/m1/s1
• SMILES isoméricas: CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4[C@H]([C@@H](CC5)C)C)C)C)C)C
• CAS alternativo: 22255-10-3
• PubChem CID: 10394654
• Termos de entrada MeSH: alpha-amyrin palmitate

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Prenol lipids
• Subclass: Triterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Triterpenoids
• Alternative Parents: Fatty acid esters Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Triterpenoid - Fatty acid ester - Fatty acyl - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homopolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six 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

Propriedades químicas e físicas

• Peso molecular: 665.100 g/mol
• XLogP3: 16.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 16
• Exact Mass: 664.616 Da
• Monoisotopic Mass: 664.616 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 48
• Formal Charge: 0
• Complexity: 1100.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 10
• 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