Cholesteryl chloride
Star0
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
- Weight
- Average: 405.11
Monoisotopic: 404.3209791 - Chemical Formula
- C27H45Cl
- Synonyms
- 3-Chlorocholest-5-ene
- 3-Chlorocholestene
- Cholesterol chloride
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
- Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API
- 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- External Links
- ChemSpider
- 83818
- ZINC
- ZINC000006844021
- Wikipedia
- Cholesteryl_chloride
Clinical Trials
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
Property Value Source Water Solubility 7.39e-06 mg/mL ALOGPS logP 8.15 ALOGPS logP 8.47 Chemaxon logS -7.7 ALOGPS Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 0 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 0 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 123.67 m3·mol-1 Chemaxon Polarizability 52.01 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0004900000-f7522d7f0a332efa0fc5 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-2003900000-16db8d1b7037367e85a1 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0001900000-24e03c269fd22cc05eab Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0abd-9222000000-f7d7e8b63352cf086f30 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-3008900000-78102acd7ec8ba4b19d3 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-052f-5790000000-8396872351f2b181d623 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 199.59972 predictedDeepCCS 1.0 (2019) [M+H]+ 201.99527 predictedDeepCCS 1.0 (2019) [M+Na]+ 207.84575 predictedDeepCCS 1.0 (2019)
Drug created at May 24, 2018 21:48 / Updated at June 12, 2020 16:53