Cholesterol 2,4-Dichlorobenzoate - ≥98%(GC) , CAS No.32832-01-2

CAS: 32832-01-2 Cat. No.: C135079 Molecular Weight: 559.66 EC Number: 251-248-3

GRADE & PURITY ≥98%(GC)

Synonyms

Cholest-5-en-3-ol (3beta)-, 2,4-dichlorobenzoate | Cholesteryl 2,4-Dichlorobenzoate | DTXSID301014897 | Q27231561 | Cholesterol 2,4-Dichlorobenzoate | 2,4-Dichlorobenzoic acid cholesteryl ester | CHOLEST-5-EN-3.BETA.-YL 2,4-DICHLOROBENZOATE | CHOLESTERYL

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Cholest-5-en-3-ol (3beta)-, 2, 4-dichlorobenzoate | Cholesteryl 2, 4-Dichlorobenzoate | DTXSID301014897 | Q27231561 | Cholesterol 2, 4-Dichlorobenzoate | 2, 4-Dichlorobenzoic acid cholesteryl ester | CHOLEST-5-EN-3.BETA.-YL 2, 4-DICHLOROBENZOATE | CHOLESTERYL

Specifications & Purity

≥98%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Canonical Smiles: CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C5=C(C=C(C=C5)Cl)Cl)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] 2,4-dichlorobenzoate
• InChIKey: NZZFKZMKJPWVDL-XBGNAKIGSA-N
• INCHI: 1S/C34H48Cl2O2/c1-21(2)7-6-8-22(3)28-13-14-29-26-11-9-23-19-25(38-32(37)27-12-10-24(35)20-31(27)36)15-17-33(23,4)30(26)16-18-34(28,29)5/h9-10,12,20-22,25-26,28-30H,6-8,11,13-19H2,1-5H3/t22-,25+,26+,28-,29+,30+,33+,34-/m1/s1
• Isomeric 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)C5=C(C=C(C=C5)Cl)Cl)C)C
• Molecular Weight: 559.66
• Reaxy-Rn: 6989392
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6989392&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Steroids and steroid derivatives
• Subclass: Cholestane steroids
• Intermediate Tree Nodes: Not available
• Direct Parent: Cholesterols and derivatives
• Alternative Parents: Delta-5-steroids Benzoic acid esters 4-halobenzoic acids and derivatives 2-halobenzoic acids and derivatives Dichlorobenzenes Benzoyl derivatives Aryl chlorides Vinylogous halides Carboxylic acid esters Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Cholesterol - Delta-5-steroid - Benzoate ester - 2-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - Benzoic acid or derivatives - Benzoyl - 1,3-dichlorobenzene - Halobenzene - Chlorobenzene - Aryl chloride - Monocyclic benzene moiety - Aryl halide - Benzenoid - Vinylogous halide - Carboxylic acid ester - Carboxylic acid derivative - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Aromatic homopolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 559.600 g/mol
• XLogP3: 12.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 8
• Exact Mass: 558.303 Da
• Monoisotopic Mass: 558.303 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 884.000
• 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

References

1. Fang Li, Nuotong Shen, Limin Zhang, Chen Yang, Zijun Ma, Junhao Gao, Bing Li, Fengshan Shen, Weijun Kong.  (2025)  Skin-Conformal Multifunctional Microfluidic Colorimetric Detection Device for Multiplexed Sweat Analysis.  ACS Sensors,      [PMID:40746283] [10.1021/acssensors.5c01354]