Cholesteryl benzoate - ≥96% , CAS No.604-32-0

CAS: 604-32-0 Cat. No.: C113813 Formula: C₃₄H₅₀O₂ Molecular Weight: 490.76 Beilstein Registry Number: 3225829 EC Number: 210-064-3

GRADE & PURITY ≥96%

Synonyms

Cholest-5-en-3-yl benzoate # | 5-Cholesten-3.beta.-ol benzoate | Cholesteryl benzoate, 98% | Q-200844 | Cholest-5-en-3-ol (3beta)-, benzoate | 3b-(Benzoyloxy)cholest-5-ene | J-640214 | 5-CHOLESTEN-3-YL BENZOATE | [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl

Storage

Room temperature

Shipped In

Normal

Overview

An emulsifying agent

Specifications

Synonyms

Cholest-5-en-3-yl benzoate # | 5-Cholesten-3.beta.-ol benzoate | Cholesteryl benzoate, 98% | Q-200844 | Cholest-5-en-3-ol (3beta)-, benzoate | 3b-(Benzoyloxy)cholest-5-ene | J-640214 | 5-CHOLESTEN-3-YL BENZOATE | [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl

Specifications & Purity

≥96%

Storage

Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

Pubchem Sid

488192162

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488192162

Canonical Smiles

CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C5=CC=CC=C5)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] benzoate

InChIKey

UVZUFUGNHDDLRQ-LLHZKFLPSA-N

INCHI

1S/C34H50O2/c1-23(2)10-9-11-24(3)29-16-17-30-28-15-14-26-22-27(36-32(35)25-12-7-6-8-13-25)18-20-33(26,4)31(28)19-21-34(29,30)5/h6-8,12-14,23-24,27-31H,9-11,15-22H2,1-5H3/t24-,27+,28+,29-,30+,31+,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=CC=CC=C5)C)C

WGK Germany

3

Molecular Weight

490.76

Beilstein

3225829

Reaxy-Rn

2066354

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2066354&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 Benzoyl derivatives Carboxylic acid esters Monocarboxylic acids and derivatives Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Cholesterol - Delta-5-steroid - Benzoate ester - Benzoic acid or derivatives - Benzoyl - Benzenoid - Monocyclic benzene moiety - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - 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

• x_specific_rotation: -10° (C=5,THF)
• x_melt_point_char: 149-151°C
• Molecular Weight: 490.800 g/mol
• XLogP3: 10.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 8
• Exact Mass: 490.381 Da
• Monoisotopic Mass: 490.381 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 806.000
• 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