Cholesterol n-Octanoate - ≥95%(GC) , CAS No.1182-42-9

CAS: 1182-42-9 Cat. No.: C153361 Peso molecular: 512.86

GRADE & PURITY ≥95%(GC)

Synonyms

Cholesteryl Octanoate (Caprylate) | D95346 | Bio1_000474 | 3.BETA.-(OCTANOYLOXY)CHOLEST-5-ENE | Cholesteryl caprylate, United States Pharmacopeia (USP) Reference Standard | J-003724 | Cholesterol n-Caprylate | SCHEMBL161053 | Cholesteryl n-octanoate | SKL

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

Cholesteryl Octanoate (Caprylate) | D95346 | Bio1_000474 | 3.BETA.-(OCTANOYLOXY)CHOLEST-5-ENE | Cholesteryl caprylate, United States Pharmacopeia (USP) Reference Standard | J-003724 | Cholesterol n-Caprylate | SCHEMBL161053 | Cholesteryl n-octanoate | SKL

Especificaciones y pureza

≥95%(GC)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%(GC)

Nombres e identificadores

• Pubchem Sid: 488187286
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488187286
• Sonrisas canónicas: CCCCCCCC(=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] octanoate
• InChIKey: SKLBBRQPVZDTNM-SJTWHRLHSA-N
• INCHI: 1S/C35H60O2/c1-7-8-9-10-11-15-33(36)37-28-20-22-34(5)27(24-28)16-17-29-31-19-18-30(26(4)14-12-13-25(2)3)35(31,6)23-21-32(29)34/h16,25-26,28-32H,7-15,17-24H2,1-6H3/t26-,28+,29+,30-,31+,32+,34+,35-/m1/s1
• Isómeros SMILES: CCCCCCCC(=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: 512.86
• Reaxy-Rn: 2066980
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2066980&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: 512.799 g/mol
• XLogP3: 12.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 13
• Exact Mass: 512.459 Da
• Monoisotopic Mass: 512.459 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 782.000
• 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