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

CAS: 1182-42-9 Cat. No.: C153361 Molecular Weight: 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

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

Specifications & Purity

≥95%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥95%(GC)

Names and Identifiers

• Pubchem Sid: 488187286
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488187286
• Canonical Smiles: 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
• Isomeric 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
• Molecular Weight: 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
    • Class Steroids and steroid derivatives
      • Subclass Steroid esters

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

Chemical and Physical Properties

• Molecular Weight: 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