3-oxopregn-4-ene-21-nitrile
TL;DR: 3-oxopregn-4-ene-21-nitrile (CAS 31236-75-6) is a chemical compound with molecular formula C21H29NO and molecular weight 311.22 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]acetonitrile
Also Known As: 3-oxopregn-4-ene-21-nitrile, Pregn-4-ene-21-nitrile,3-oxo- (8CI,9CI), 2-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]acetonitrile
| Molecular Formula | C21H29NO |
|---|---|
| Molecular Weight | 311.22 g/mol |
| LogP | 4.3 |
| Topological Polar Surface Area | 40.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 311.2249 |
| Heavy Atoms | 23 |
| Complexity | 611.0 |
Chemical Identifiers
| CAS Number | 31236-75-6 |
|---|---|
| SMILES | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2CC#N)CCC4=CC(=O)CC[C@]34C |
| InChIKey | TUAZDZYCCPGYGC-CBQIQWOPSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-oxopregn-4-ene-21-nitrile (CAS 31236-75-6), with molecular formula C21H29NO and molecular weight 311.22 g/mol. IUPAC: 2-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]acetonitrile.
Chemical Property Profile of 3-oxopregn-4-ene-21-nitrile
Property Insights of 3-oxopregn-4-ene-21-nitrile
The XLogP value of 4.3 indicates that 3-oxopregn-4-ene-21-nitrile is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 40.9 Ų, 3-oxopregn-4-ene-21-nitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-oxopregn-4-ene-21-nitrile 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 3-oxopregn-4-ene-21-nitrile?
The CAS number of 3-oxopregn-4-ene-21-nitrile is 31236-75-6.
What is the molecular formula of 3-oxopregn-4-ene-21-nitrile?
The molecular formula of 3-oxopregn-4-ene-21-nitrile is C21H29NO.
What is the molecular weight of 3-oxopregn-4-ene-21-nitrile?
The molecular weight of 3-oxopregn-4-ene-21-nitrile is 311.22 g/mol.
Where can I buy 3-oxopregn-4-ene-21-nitrile?
You can request a quote for 3-oxopregn-4-ene-21-nitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-oxopregn-4-ene-21-nitrile?
Yes, KEHONG BIO provides custom synthesis services for 3-oxopregn-4-ene-21-nitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.