3-beta-Chloro-5-alpha,6-alpha-(oxycarbonothioylthio)cholestane
TL;DR: 3-beta-Chloro-5-alpha,6-alpha-(oxycarbonothioylthio)cholestane (CAS 133586-86-4) is a chemical compound with molecular formula C28H45ClOS2 and molecular weight 496.26 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(1S,2R,5S,11S,13S,14S,17R,18R)-5-chloro-2,18-dimethyl-17-[(2R)-6-methylheptan-2-yl]-8-oxa-10-thiapentacyclo[11.7.0.02,7.07,11.014,18]icosane-9-thione
Also Known As: 3-beta-Chloro-5-alpha,6-alpha-(oxycarbonothioylthio)cholestane, 3beta-Chloro-5alpha-chloestano(6alpha,5-d)',3'-oxathiolane-2'-thione, 3-beta-Chloro-5-alpha-cholestano(6-alpha,5-d)',3'-oxathiolane-2'-thione, Cholestane, 3-chloro-5,6-(oxycarbonothioylthio)-, (3-beta,5-alpha,6-alpha)-, Cholestane, 3-chloro-5,6-(oxy(thioxomethylene)thio)-, (3-beta,5-alpha,6-alpha)-
| Molecular Formula | C28H45ClOS2 |
|---|---|
| Molecular Weight | 496.26 g/mol |
| LogP | 10.8 |
| Topological Polar Surface Area | 66.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 5 |
| Exact Mass | 496.26004 |
| Heavy Atoms | 32 |
| Complexity | 741.0 |
Chemical Identifiers
| CAS Number | 133586-86-4 |
|---|---|
| SMILES | C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]4C5([C@@]3(CC[C@@H](C5)Cl)C)OC(=S)S4)C |
| InChIKey | IQDCFVGWNDARML-XJSUPXGWSA-N |
Product Overview
3-beta-Chloro-5-alpha,6-alpha-(oxycarbonothioylthio)cholestane (CAS 133586-86-4), with molecular formula C28H45ClOS2 and molecular weight 496.26 g/mol. IUPAC: (1S,2R,5S,11S,13S,14S,17R,18R)-5-chloro-2,18-dimethyl-17-[(2R)-6-methylheptan-2-yl]-8-oxa-10-thiapentacyclo[11.7.0.02,7.07,11.014,18]icosane-9-thione.
Chemical Property Profile of 3-beta-Chloro-5-alpha,6-alpha-(oxycarbonothioylthio)cholestane
Property Insights of 3-beta-Chloro-5-alpha,6-alpha-(oxycarbonothioylthio)cholestane
The XLogP value of 10.8 indicates that 3-beta-Chloro-5-alpha,6-alpha-(oxycarbonothioylthio)cholestane is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 66.6 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-beta-Chloro-5-alpha,6-alpha-(oxycarbonothioylthio)cholestane. Following Lipinski's Rule of Five, 3-beta-Chloro-5-alpha,6-alpha-(oxycarbonothioylthio)cholestane has 0 hydrogen bond donor(s) and 3 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 3-beta-Chloro-5-alpha,6-alpha-(oxycarbonothioylthio)cholestane?
The CAS number of 3-beta-Chloro-5-alpha,6-alpha-(oxycarbonothioylthio)cholestane is 133586-86-4.
What is the molecular formula of 3-beta-Chloro-5-alpha,6-alpha-(oxycarbonothioylthio)cholestane?
The molecular formula of 3-beta-Chloro-5-alpha,6-alpha-(oxycarbonothioylthio)cholestane is C28H45ClOS2.
What is the molecular weight of 3-beta-Chloro-5-alpha,6-alpha-(oxycarbonothioylthio)cholestane?
The molecular weight of 3-beta-Chloro-5-alpha,6-alpha-(oxycarbonothioylthio)cholestane is 496.26 g/mol.
Where can I buy 3-beta-Chloro-5-alpha,6-alpha-(oxycarbonothioylthio)cholestane?
You can request a quote for 3-beta-Chloro-5-alpha,6-alpha-(oxycarbonothioylthio)cholestane directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-beta-Chloro-5-alpha,6-alpha-(oxycarbonothioylthio)cholestane?
Yes, KEHONG BIO provides custom synthesis services for 3-beta-Chloro-5-alpha,6-alpha-(oxycarbonothioylthio)cholestane and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.