3-beta-Iodo-6,6-ethylene-alpha-sulfonyl-beta-thio-5-alpha-cholestane
TL;DR: 3-beta-Iodo-6,6-ethylene-alpha-sulfonyl-beta-thio-5-alpha-cholestane (CAS 133738-01-9) is a chemical compound with molecular formula C29H49IO2S2 and molecular weight 620.22 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(3S,5S,6S,8S,9S,10R,13R,14S,17R)-3-iodo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]spiro[1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6,2'-1,3-dithiolane] 1',1'-dioxide
Also Known As: 3-beta-Iodo-6,6-ethylene-alpha-sulfonyl-beta-thio-5-alpha-cholestane, Cholestan-6-one, 3-iodo-, cyclic 1,2-ethanediyl mercaptole, S,S-dioxide, (3-beta,5-alpha,6-alpha)-, (1R,2'S,3aS,3bS,5aS,7S,9aR,9bS,11aR)-7-Iodo-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]hexadecahydro-1'lambda~6~-spiro[cyclopenta[a]phenanthrene-5,2'-[1,3]dithiolane]-1',1'-dione, (3S,5S,6S,8S,9S,10R,13R,14S,17R)-3-iodo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]spiro[1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6,2'-1,3-dithiolane] 1',1'-dioxide, 3-Iodo-10,13-dimethyl-17-(6-methylheptan-2-yl)hexadecahydrospiro[cyclopenta[a]phenanthrene-6,2'-[1,3]dithiolane]-1',1'-dione
| Molecular Formula | C29H49IO2S2 |
|---|---|
| Molecular Weight | 620.22 g/mol |
| LogP | 8.3791 |
| Topological Polar Surface Area | 34.14 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 5 |
| Exact Mass | 620.22186 |
| Heavy Atoms | 34 |
| Complexity | 873.3564 |
Chemical Identifiers
| CAS Number | 133738-01-9 |
|---|---|
| SMILES | C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@]4([C@@H]5[C@@]3(CC[C@@H](C5)I)C)SCCS4(=O)=O)C |
Product Overview
3-beta-Iodo-6,6-ethylene-alpha-sulfonyl-beta-thio-5-alpha-cholestane (CAS 133738-01-9), with molecular formula C29H49IO2S2 and molecular weight 620.22 g/mol. IUPAC: (3S,5S,6S,8S,9S,10R,13R,14S,17R)-3-iodo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]spiro[1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6,2'-1,3-dithiolane] 1',1'-dioxide.
Chemical Property Profile of 3-beta-Iodo-6,6-ethylene-alpha-sulfonyl-beta-thio-5-alpha-cholestane
Property Insights of 3-beta-Iodo-6,6-ethylene-alpha-sulfonyl-beta-thio-5-alpha-cholestane
The XLogP value of 8.3791 indicates that 3-beta-Iodo-6,6-ethylene-alpha-sulfonyl-beta-thio-5-alpha-cholestane is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 34.14 Ų, 3-beta-Iodo-6,6-ethylene-alpha-sulfonyl-beta-thio-5-alpha-cholestane exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-beta-Iodo-6,6-ethylene-alpha-sulfonyl-beta-thio-5-alpha-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-Iodo-6,6-ethylene-alpha-sulfonyl-beta-thio-5-alpha-cholestane?
The CAS number of 3-beta-Iodo-6,6-ethylene-alpha-sulfonyl-beta-thio-5-alpha-cholestane is 133738-01-9.
What is the molecular formula of 3-beta-Iodo-6,6-ethylene-alpha-sulfonyl-beta-thio-5-alpha-cholestane?
The molecular formula of 3-beta-Iodo-6,6-ethylene-alpha-sulfonyl-beta-thio-5-alpha-cholestane is C29H49IO2S2.
What is the molecular weight of 3-beta-Iodo-6,6-ethylene-alpha-sulfonyl-beta-thio-5-alpha-cholestane?
The molecular weight of 3-beta-Iodo-6,6-ethylene-alpha-sulfonyl-beta-thio-5-alpha-cholestane is 620.22 g/mol.
Where can I buy 3-beta-Iodo-6,6-ethylene-alpha-sulfonyl-beta-thio-5-alpha-cholestane?
You can request a quote for 3-beta-Iodo-6,6-ethylene-alpha-sulfonyl-beta-thio-5-alpha-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-Iodo-6,6-ethylene-alpha-sulfonyl-beta-thio-5-alpha-cholestane?
Yes, KEHONG BIO provides custom synthesis services for 3-beta-Iodo-6,6-ethylene-alpha-sulfonyl-beta-thio-5-alpha-cholestane and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.