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

CAS: 24516-39-0 Cat. No.: C352383 Formula: C₄₉H₈₆O₂ Peso molecolare: 707.21 PubChem CID: 16219158

QUALITÀ & PUREZZA ≥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

Specifiche

Sinonimi

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,

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Store at -20°C

Spedito in

Ice chest + Ice pads

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Purezza

≥95%

Nomi e identificatori

Pubchem Sid

504768387

Pubchem Sid Url

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

Sorrisi canonici

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

Isomeri 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 Germania

3

PubChem CID

16219158

Peso molecolare

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
• Descrizione: 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

Proprietà chimiche e fisiche

• Peso molecolare: 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