Cholesteryl oleyl carbonate - ≥98% , CAS No.17110-51-9

CAS: 17110-51-9 Cat. No.: C132281 Fórmula: C₄₆H₈₀O₃ Peso molecular: 681.14 Número CE: 241-179-7

GRADE & PURITY ≥98%

Synonyms

CHOLESTERYL OLEYL CARBONATE [INCI] | DTXSID70889389 | CARBONIC ACID, CHOLESTERYL 9-OCTADECENYL ESTER, (Z)- | Cholest-5-en-3-ol (3.beta.)-, (9Z)-9-octadecenyl carbonate | Cholesterol Oleyl Carbonate | Cholest-5-en-3beta-yl (Z)-octadec-9-en-1-yl carbonate |

Storage

Store at 2-8°C

Shipped In

Wet ice

Visão geral

Cholesteryl oleyl carbonate(COC) is a carbonate ester of cholesterol and oleyl alcohol with carbonic acid that is used as a liquid crystal(LC) molecule. It has is a crystalline material with a helical structure

A esterified cholesterol derivative with liquid crystal applications.

COC can be incorporated in the polyethylene glycol(PEG)-polyurethane(PU) matrix that exhibits lower thrombogenicity and an improved haemocompatibility which can used as a biomaterial in biomedical applications. It may also be self-assembled with cadmium selenide(CdSe) quantum dots(QDs) for the fabrication of novel multifunctional switchable devices

Specifications

Sinónimos

CHOLESTERYL OLEYL CARBONATE [INCI] | DTXSID70889389 | CARBONIC ACID, CHOLESTERYL 9-OCTADECENYL ESTER, (Z)- | Cholest-5-en-3-ol (3.beta.)-, (9Z)-9-octadecenyl carbonate | Cholesterol Oleyl Carbonate | Cholest-5-en-3beta-yl (Z)-octadec-9-en-1-yl carbonate |

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Store at 2-8°C

Enviado em

Wet ice

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥98%

Nomes e identificadores

Pubchem Sid

488195720

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488195720

Sorrisos canónicos

CCCCCCCC\C=C/CCCCCCCCOC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(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] [(Z)-octadec-9-enyl] carbonate

InChIKey

XMPIMLRYNVGZIA-TZOMHRFMSA-N

INCHI

1S/C46H80O3/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-34-48-44(47)49-39-30-32-45(5)38(35-39)26-27-40-42-29-28-41(37(4)25-23-24-36(2)3)46(42,6)33-31-43(40)45/h14-15,26,36-37,39-43H,7-13,16-25,27-35H2,1-6H3/b15-14-/t37-,39+,40+,41-,42+,43+,45+,46-/m1/s1

SMILES isoméricas

CCCCCCCC/C=C\CCCCCCCCOC(=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

681.14

Reaxy-Rn

2068799

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2068799&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Classe Steroids and steroid derivatives
      • Subclass Cholestane steroids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Steroids and steroid derivatives
• Subclass: Cholestane steroids
• Intermediate Tree Nodes: Not available
• Direct Parent: Cholesterols and derivatives
• Alternative Parents: Delta-5-steroids Carbonic acid diesters Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Cholesterol - Delta-5-steroid - Carbonic acid diester - Carbonic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homopolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as cholesterols and derivatives. These are compounds containing a 3-hydroxylated cholestane core.
• 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

Propriedades químicas e físicas

• Rotação específica [α]: [α]D：-23° (C=2,CHCl3)
• Peso molecular: 681.100 g/mol
• XLogP3: 17.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 24
• Exact Mass: 680.611 Da
• Monoisotopic Mass: 680.611 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 49
• Formal Charge: 0
• Complexity: 1010.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 8
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1