NAV

Cholesteryl chloride

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
Cholesteryl chloride
DrugBank Accession Number
DB14045
Background

Cholesteryl chloride, also known as 3-chlorocholest-5-ene, is an organochloride derivative of cholesterol. It is presented as a liquid crystal that forms clockwise liquid crystals.

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 405.11
Monoisotopic: 404.3209791
Chemical Formula
C27H45Cl
Synonyms
  • 3-Chlorocholest-5-ene
  • 3-Chlorocholestene
  • Cholesterol chloride
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
Not Available
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as cholestane steroids. These are steroids with a structure containing the 27-carbon cholestane skeleton.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Steroids and steroid derivatives
Sub Class
Cholestane steroids
Direct Parent
Cholestane steroids
Alternative Parents
Halogenated steroids / Delta-5-steroids / Organochlorides / Hydrocarbon derivatives / Alkyl chlorides
Substituents
3-halo-steroid / Aliphatic homopolycyclic compound / Alkyl chloride / Alkyl halide / Cholestane-skeleton / Delta-5-steroid / Halo-steroid / Hydrocarbon derivative / Organochloride / Organohalogen compound
Molecular Framework
Aliphatic homopolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
39EHZ05V39
CAS number
910-31-6
InChI Key
OTVRYZXVVMZHHW-DPAQBDIFSA-N
InChI
InChI=1S/C27H45Cl/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
IUPAC Name
(1R,3aS,3bS,7S,9aR,9bS,11aR)-7-chloro-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene
SMILES
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](Cl)CC[C@]4(C)[C@H]3CC[C@]12C

References

General References
Not Available
ChemSpider
83818
ZINC
ZINC000006844021
Wikipedia
Cholesteryl_chloride

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility7.39e-06 mg/mLALOGPS
logP8.15ALOGPS
logP8.47Chemaxon
logS-7.7ALOGPS
Physiological Charge0Chemaxon
Hydrogen Acceptor Count0Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area0 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity123.67 m3·mol-1Chemaxon
Polarizability52.01 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0004900000-f7522d7f0a332efa0fc5
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-2003900000-16db8d1b7037367e85a1
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0001900000-24e03c269fd22cc05eab
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0abd-9222000000-f7d7e8b63352cf086f30
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-3008900000-78102acd7ec8ba4b19d3
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-052f-5790000000-8396872351f2b181d623
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-199.59972
predicted
DeepCCS 1.0 (2019)
[M+H]+201.99527
predicted
DeepCCS 1.0 (2019)
[M+Na]+207.84575
predicted
DeepCCS 1.0 (2019)

Drug created at May 24, 2018 21:48 / Updated at June 12, 2020 16:53