Cholesteryl hemisuccinate(CHEMS) - Moligand™,≥97% , CAS No.1510-21-0

CAS: 1510-21-0 Cat. No.: C132483 Peso molecular: 486.74 Número EC: 216-148-6

GRADE & PURITY Moligand™, ≥97%

Synonyms

DTXSID10934145 | T3J4KS4201 | Cholesteryl hydrogen succinate | Cholesterol Hydrogen Succinate | E10155 | 3-(3-CHOLESTERYLOXYCARBONYL)PROPIONIC ACID | Succinic Acid Monocholesterol Ester | BP-29634 | Cholesterol hemisuccinate | 3beta-Hydroxy-5-cholestene 3

Storage

Room temperature

Shipped In

Normal

Descripción general

Cholesteryl hemisuccinate (CHEMS) is an acidic cholesterol ester. It self assembles into bilayers in alkaline and neutral aqueous media. CHEMS exhibits pH sensitive polymorphism. It consists of succinic acid esterified to the beta-hydroxyl group of cholesterol. This chemical modification results in the ability of CHEMS to adopt a lamellar assembly in suitable aqueous media, whereas cholesterol forms monohydrate crystals in an aqueous environment.

Specifications

Sinónimos

DTXSID10934145 | T3J4KS4201 | Cholesteryl hydrogen succinate | Cholesterol Hydrogen Succinate | E10155 | 3-(3-CHOLESTERYLOXYCARBONYL)PROPIONIC ACID | Succinic Acid Monocholesterol Ester | BP-29634 | Cholesterol hemisuccinate | 3beta-Hydroxy-5-cholestene 3

Especificaciones y pureza

Moligand™, ≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Grado

Moligand™

Tipo de acción

INHIBITOR

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 488183659
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488183659
• Sonrisas canónicas: CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CCC(=O)O)C)C
• IUPAC Name: 4-[[(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]oxy]-4-oxobutanoic acid
• InChIKey: WLNARFZDISHUGS-MIXBDBMTSA-N
• INCHI: 1S/C31H50O4/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(35-29(34)14-13-28(32)33)15-17-30(22,4)27(24)16-18-31(25,26)5/h9,20-21,23-27H,6-8,10-19H2,1-5H3,(H,32,33)/t21-,23+,24+,25-,26+,27+,30+,31-/m1/s1
• Isómeros SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)CCC(=O)O)C)C
• Peso molecular: 486.74
• Reaxy-Rn: 3502962
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3502962&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 Dicarboxylic acids and derivatives Carboxylic acid esters Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Cholesteryl ester - Cholesterol - Cholestane-skeleton - Delta-5-steroid - Dicarboxylic acid or derivatives - Carboxylic acid ester - Carboxylic acid - 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

• Rotación específica [α]: -34° (C=2,CHCl3)
• Punto de fusión (°C): 178℃
• Peso molecular: 486.700 g/mol
• XLogP3: 8.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 10
• Exact Mass: 486.371 Da
• Monoisotopic Mass: 486.371 Da
• Topological Polar Surface Area: 63.600 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 815.000
• 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

Referencias

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