Cholesteryl pelargonate - ≥97% , CAS No.1182-66-7

CAS: 1182-66-7 Cat. No.: C470167 Fórmula: C₃₆H₆₂O₂ Peso molecular: 526.89 Beilstein Registry Number: 3179820 Número EC: 214-658-3

GRADE & PURITY ≥97%

Synonyms

CHOLESTERYL NONANOATE | Cholest-5-ene-3-beta-yl nonanoate | HY-W127350 | Nonanoic Acid Cholesterol Ester | Cholesterol Nonanoate | Cholesteryl pelar | CHOLESTERIN PELARGONATE | AKOS015839906 | Cholesteryl nonylate | Q5104326 | (3S,9S,10R,13R,14S,17R)-10,1

Storage

Room temperature

Specifications

Sinónimos

CHOLESTERYL NONANOATE | Cholest-5-ene-3-beta-yl nonanoate | HY-W127350 | Nonanoic Acid Cholesterol Ester | Cholesterol Nonanoate | Cholesteryl pelar | CHOLESTERIN PELARGONATE | AKOS015839906 | Cholesteryl nonylate | Q5104326 | (3S,9S,10R,13R,14S,17R)-10,1

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

Pubchem Sid

504760786

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504760786

Sonrisas canónicas

CCCCCCCCC(=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] nonanoate

InChIKey

WCLNGBQPTVENHV-MKQVXYPISA-N

INCHI

1S/C36H62O2/c1-7-8-9-10-11-12-16-34(37)38-29-21-23-35(5)28(25-29)17-18-30-32-20-19-31(27(4)15-13-14-26(2)3)36(32,6)24-22-33(30)35/h17,26-27,29-33H,7-16,18-25H2,1-6H3/t27-,29+,30+,31-,32+,33+,35+,36-/m1/s1

Isómeros SMILES

CCCCCCCCC(=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 Alemania

3

Peso molecular

526.89

Beilstein

3179820

Reaxy-Rn

2067164

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2067164&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: 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
• Descripción: 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

Propiedades químicas y físicas

• Solubilidad: Soluble in chloroform, tetrahydrofuran
• Rotación específica [α]: [α]25/D -30°, c = 2 in chloroform
• Punto de fusión (°C): 74-77 °C
• Peso molecular: 526.900 g/mol
• XLogP3: 12.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 14
• Exact Mass: 526.475 Da
• Monoisotopic Mass: 526.475 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 797.000
• 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