Cholesterol Decanoate - ≥95% , CAS No.1183-04-6

CAS: 1183-04-6 Cat. No.: C166248 Fórmula: C₃₇H₆₄O₂ Peso molecular: 540.921

GRADE & PURITY ≥95%

Synonyms

16J5BGD5AE | NSC-168210 | CHOLEST-5-EN-3-.BETA.-YL DECANOATE | NS-01124 | Spectrum5_001648 | (3I(2))-cholest-5-en-3-yl decanoate | Cholesteryl n-decanoate, ~95% (HPLC; detection at 205 nm) | C0618 | Cholest-5-en-3-beta-yl decanoate | cholest-5-en-3beta-yl

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

16J5BGD5AE | NSC-168210 | CHOLEST-5-EN-3-.BETA.-YL DECANOATE | NS-01124 | Spectrum5_001648 | (3I(2))-cholest-5-en-3-yl decanoate | Cholesteryl n-decanoate, ~95% (HPLC; detection at 205 nm) | C0618 | Cholest-5-en-3-beta-yl decanoate | cholest-5-en-3beta-yl

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥95%

Nomes e identificadores

Pubchem Sid

504765220

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504765220

Sorrisos canónicos

CCCCCCCCCC(=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] decanoate

InChIKey

LJGMGXXCKVFFIS-IATSNXCDSA-N

INCHI

1S/C37H64O2/c1-7-8-9-10-11-12-13-17-35(38)39-30-22-24-36(5)29(26-30)18-19-31-33-21-20-32(28(4)16-14-15-27(2)3)37(33,6)25-23-34(31)36/h18,27-28,30-34H,7-17,19-26H2,1-6H3/t28-,30+,31+,32-,33+,34+,36+,37-/m1/s1

SMILES isoméricas

CCCCCCCCCC(=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

Peso molecular

540.921

Reaxy-Rn

1917517

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1917517&ln=

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
• Descrição: This compound belongs to the class of organic compounds known as cholesteryl esters. These are compounds containing an esterified cholestane moiety.
• 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

• Solubilidade: Chloroform (Slightly), Methanol (Slightly)
• Índice de refração: -29°(C=2,CHCl3)
• Ponto de fusão (°C): 81-84°C
• Peso molecular: 540.900 g/mol
• XLogP3: 13.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 15
• Exact Mass: 540.491 Da
• Monoisotopic Mass: 540.491 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 39
• Formal Charge: 0
• Complexity: 812.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 8
• 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