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

CAS: 1183-04-6 Cat. No.: C166248 Formule: C₃₇H₆₄O₂ Poids moléculaire: 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

Synonymes

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

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

504765220

Pubchem Sid Url

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

Sourires canoniques

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

Isomères SMILES

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

Poids moléculaire

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
• Description: 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

Propriétés chimiques et physiques

• Solubilité: Chloroform (Slightly), Methanol (Slightly)
• Indice de réfraction: -29°(C=2,CHCl3)
• Point de fusion (°C): 81-84°C
• Poids moléculaire: 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