cholesteryl butyrate - ≥95%(GC) , CAS No.521-13-1

CAS: 521-13-1 Cat. No.: C135950 Fórmula: C₃₁H₅₂O₂ Peso molecular: 456.76

GRADE & PURITY ≥95%(GC)

Synonyms

50QA4YCP7F | Cholesterol Butyrate | Butyric Acid Cholesterol Ester | DTXSID101341216 | EINECS 208-304-7 | Cholest-5-en-3-ol (3beta)-, 3-butanoate | 3.beta.-Butanoyloxycholest-5-ene | CHOLEST-5-EN-3-BETA-YL BUTANOATE | HY-W013122 | cholesteryl n-butyrate |

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

50QA4YCP7F | Cholesterol Butyrate | Butyric Acid Cholesterol Ester | DTXSID101341216 | EINECS 208-304-7 | Cholest-5-en-3-ol (3beta)-, 3-butanoate | 3.beta.-Butanoyloxycholest-5-ene | CHOLEST-5-EN-3-BETA-YL BUTANOATE | HY-W013122 | cholesteryl n-butyrate |

Especificaciones y pureza

≥95%(GC)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%(GC)

Nombres e identificadores

Pubchem Sid

488187273

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488187273

Sonrisas canónicas

CCCC(=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] butanoate

InChIKey

CKDZWMVGDHGMFR-GTPODGLVSA-N

INCHI

1S/C31H52O2/c1-7-9-29(32)33-24-16-18-30(5)23(20-24)12-13-25-27-15-14-26(22(4)11-8-10-21(2)3)31(27,6)19-17-28(25)30/h12,21-22,24-28H,7-11,13-20H2,1-6H3/t22-,24+,25+,26-,27+,28+,30+,31-/m1/s1

Isómeros SMILES

CCCC(=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

456.76

Reaxy-Rn

2065754

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2065754&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

• Peso molecular: 456.700 g/mol
• XLogP3: 9.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 9
• Exact Mass: 456.397 Da
• Monoisotopic Mass: 456.397 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 722.000
• 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

Preguntas frecuentes

What is the purity of this product, and how is it determined?

This product is supplied at ≥95% purity, determined by gas chromatography (GC). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 521-13-1, the molecular formula is C31H52O2, and the molecular weight is 456.76 g/mol. InChIKey CKDZWMVGDHGMFR-GTPODGLVSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.