Cholesteryl erucate - ≥95% , CAS No.24516-39-0

CAS: 24516-39-0 Cat. No.: C352383 Formule: C₄₉H₈₆O₂ Poids moléculaire: 707.21 PubChem CID: 16219158

QUALITÉ & PURETÉ ≥95%

Synonyms

CE(22:1) | LMST01020025 | cholesteryl (13Z)-docosenoate | MFCD00037704 | cholesterol erucate | Cholest-5-en-3b-yl (13Z-docosenoic acid) | Cholest-5-en-3-ol (3b)-, 3-(13Z)-13-docosenoate | J-015550 | Cholesteryl erucate, >=95% | Cholesteryl erucate | [(3S,

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Spécifications

Synonymes

CE(22:1) | LMST01020025 | cholesteryl (13Z)-docosenoate | MFCD00037704 | cholesterol erucate | Cholest-5-en-3b-yl (13Z-docosenoic acid) | Cholest-5-en-3-ol (3b)-, 3-(13Z)-13-docosenoate | J-015550 | Cholesteryl erucate, >=95% | Cholesteryl erucate | [(3S,

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥95%

Noms et identifiants

Pubchem Sid

504768387

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504768387

Sourires canoniques

CCCCCCCCC=CCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

IUPAC Name

[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-docos-13-enoate

InChIKey

SQHUGNAFKZZXOT-QXAJUEOOSA-N

INCHI

1S/C49H86O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-47(50)51-42-34-36-48(5)41(38-42)30-31-43-45-33-32-44(40(4)28-26-27-39(2)3)49(45,6)37-35-46(43)48/h14-15,30,39-40,42-46H,7-13,16-29,31-38H2,1-6H3/b15-14-/t40-,42+,43+,44-,45+,46+,48+,49-/m1/s1

Isomères SMILES

CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C

WGK Allemagne

3

PubChem CID

16219158

Poids moléculaire

707.21

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Classe Steroids and steroid derivatives
      • Subclass Steroid esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Steroids and steroid derivatives
• Subclass: Steroid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Cholesteryl esters
• Alternative Parents: Cholesterols and derivatives Delta-5-steroids Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Cholesteryl ester - Cholesterol - Cholestane-skeleton - Delta-5-steroid - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as cholesteryl esters. These are compounds containing an esterified cholestane moiety.
• External Descriptors: Steryl esters

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

Propriétés chimiques et physiques

• Poids moléculaire: 707.200 g/mol
• XLogP3: 18.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 26
• Exact Mass: 706.663 Da
• Monoisotopic Mass: 706.663 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 51
• Formal Charge: 0
• Complexity: 1040.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 8
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1