Thebainone, acetate
TL;DR: Thebainone, acetate (CAS 17033-76-0) is a chemical compound with molecular formula C21H27NO4 and molecular weight 357.19 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(4-methoxy-12,17-dimethyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-yl) acetate
Also Known As: Thebainone, acetate, m-Toluidino-malonsaeure-diaethylester, 3-Methoxy-7,17-dimethyl-6-oxomorphinan-4-yl acetate
| Molecular Formula | C21H27NO4 |
|---|---|
| Molecular Weight | 357.19 g/mol |
| LogP | 2.6 |
| Topological Polar Surface Area | 55.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 3 |
| Exact Mass | 357.194 |
| Heavy Atoms | 26 |
| Complexity | 593.0 |
Chemical Identifiers
| CAS Number | 17033-76-0 |
|---|---|
| SMILES | CC1CC2C3CC4=C(C2(CCN3C)CC1=O)C(=C(C=C4)OC)OC(=O)C |
| InChIKey | RUPSRYMGSKHVGC-UHFFFAOYSA-N |
Product Overview
Thebainone, acetate (CAS 17033-76-0), with molecular formula C21H27NO4 and molecular weight 357.19 g/mol. IUPAC: (4-methoxy-12,17-dimethyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-yl) acetate.
Chemical Property Profile of Thebainone, acetate
Property Insights of Thebainone, acetate
The XLogP value of 2.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Thebainone, acetate. With a topological polar surface area (TPSA) of 55.8 Ų, Thebainone, acetate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Thebainone, acetate has 0 hydrogen bond donor(s) and 5 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 Thebainone, acetate?
The CAS number of Thebainone, acetate is 17033-76-0.
What is the molecular formula of Thebainone, acetate?
The molecular formula of Thebainone, acetate is C21H27NO4.
What is the molecular weight of Thebainone, acetate?
The molecular weight of Thebainone, acetate is 357.19 g/mol.
Where can I buy Thebainone, acetate?
You can request a quote for Thebainone, acetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Thebainone, acetate?
Yes, KEHONG BIO provides custom synthesis services for Thebainone, acetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.