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

CAS: 24516-39-0 Cat. No.: C352383 分子式: C₄₉H₈₆O₂ 分子量: 707.21 PubChem CID: 16219158

グレード＆純度 ≥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

仕様

同義語

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,

仕様と純度

≥95%

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

純度

≥95%

名前と識別子

パブケム・シド

504768387

パブケム・シド・ウル

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

カノニカル・スマイル

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

異性体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ドイツ

3

PubChem CID

16219158

分子量

707.21

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 分子量: 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