20-Thioxopregn-4-en-3-one
TL;DR: 20-Thioxopregn-4-en-3-one (CAS 5717-03-3) is a chemical compound with molecular formula C21H30OS and molecular weight 330.20 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(8S,9S,10R,13S,14S,17S)-17-ethanethioyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Also Known As: 20-Thioxopregn-4-en-3-one, Pregn-4-en-3-one, 20-thioxo-, 20-Sulfanylidenepregn-4-en-3-one, 4-07-00-02401 (Beilstein Handbook Reference), (1S,3aS,3bS,9aR,9bS,11aS)-1-ethanethioyl-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one
| Molecular Formula | C21H30OS |
|---|---|
| Molecular Weight | 330.20 g/mol |
| LogP | 4.5 |
| Topological Polar Surface Area | 49.2 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 330.20175 |
| Heavy Atoms | 23 |
| Complexity | 591.0 |
Chemical Identifiers
| CAS Number | 5717-03-3 |
|---|---|
| SMILES | CC(=S)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C |
| InChIKey | IEIGEIUTWOWTAV-LEKSSAKUSA-N |
Product Overview
20-Thioxopregn-4-en-3-one (CAS 5717-03-3), with molecular formula C21H30OS and molecular weight 330.20 g/mol. IUPAC: (8S,9S,10R,13S,14S,17S)-17-ethanethioyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.
Chemical Property Profile of 20-Thioxopregn-4-en-3-one
Property Insights of 20-Thioxopregn-4-en-3-one
The XLogP value of 4.5 indicates that 20-Thioxopregn-4-en-3-one is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 49.2 Ų, 20-Thioxopregn-4-en-3-one exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 20-Thioxopregn-4-en-3-one has 0 hydrogen bond donor(s) and 2 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 20-Thioxopregn-4-en-3-one?
The CAS number of 20-Thioxopregn-4-en-3-one is 5717-03-3.
What is the molecular formula of 20-Thioxopregn-4-en-3-one?
The molecular formula of 20-Thioxopregn-4-en-3-one is C21H30OS.
What is the molecular weight of 20-Thioxopregn-4-en-3-one?
The molecular weight of 20-Thioxopregn-4-en-3-one is 330.20 g/mol.
Where can I buy 20-Thioxopregn-4-en-3-one?
You can request a quote for 20-Thioxopregn-4-en-3-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 20-Thioxopregn-4-en-3-one?
Yes, KEHONG BIO provides custom synthesis services for 20-Thioxopregn-4-en-3-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.