Naltrexone 3-acetate
TL;DR: Naltrexone 3-acetate (CAS 111129-14-7) is a chemical compound with molecular formula C22H25NO5 and molecular weight 383.17 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
Also Known As: Naltrexone 3-acetate, 14-O-Acetylnaltrexone, 3-O-Acetylnaltrexone, Naltrexone Impurity 9, Naltrexone Impurity 15
| Molecular Formula | C22H25NO5 |
|---|---|
| Molecular Weight | 383.17 g/mol |
| LogP | 1.7451 |
| Topological Polar Surface Area | 76.07 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 3 |
| Exact Mass | 383.17328 |
| Heavy Atoms | 28 |
| Complexity | 908.43335 |
Chemical Identifiers
| CAS Number | 111129-14-7 |
|---|---|
| SMILES | CC(=O)OC1=C2C3=C(C[C@@H]4[C@]5([C@]3(CCN4CC6CC6)[C@@H](O2)C(=O)CC5)O)C=C1 |
Product Overview
Naltrexone 3-acetate (CAS 111129-14-7), with molecular formula C22H25NO5 and molecular weight 383.17 g/mol. IUPAC: [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate.
Chemical Property Profile of Naltrexone 3-acetate
Property Insights of Naltrexone 3-acetate
The XLogP value of 1.7451 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Naltrexone 3-acetate. The TPSA of 76.07 Ų falls within the moderate polarity range, balancing permeability and solubility for Naltrexone 3-acetate. Following Lipinski's Rule of Five, Naltrexone 3-acetate has 1 hydrogen bond donor(s) and 6 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 Naltrexone 3-acetate?
The CAS number of Naltrexone 3-acetate is 111129-14-7.
What is the molecular formula of Naltrexone 3-acetate?
The molecular formula of Naltrexone 3-acetate is C22H25NO5.
What is the molecular weight of Naltrexone 3-acetate?
The molecular weight of Naltrexone 3-acetate is 383.17 g/mol.
Where can I buy Naltrexone 3-acetate?
You can request a quote for Naltrexone 3-acetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Naltrexone 3-acetate?
Yes, KEHONG BIO provides custom synthesis services for Naltrexone 3-acetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.