Gewalan
TL;DR: Gewalan (CAS 12040-41-4) is a chemical compound with molecular formula C29H26ClN3O5 and molecular weight 531.16 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(4aR,7S,7aR,12bS)-3-methyl-9-(pyridine-3-carbonyloxy)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] pyridine-3-carboxylate;hydrochloride
Also Known As: Gewalan, Vilan, Nicomorphine hydrochloride, DEA No.9312, Bisnicotinoylmorphine hydrochloride
| Molecular Formula | C29H26ClN3O5 |
|---|---|
| Molecular Weight | 531.16 g/mol |
| LogP | 3.7882 |
| Topological Polar Surface Area | 90.9 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 6 |
| Exact Mass | 531.1561 |
| Heavy Atoms | 38 |
| Complexity | 943.0 |
Chemical Identifiers
| CAS Number | 12040-41-4 |
|---|---|
| SMILES | CN1CC[C@]23[C@@H]4C1CC5=C2C(=C(C=C5)OC(=O)C6=CN=CC=C6)O[C@H]3[C@H](C=C4)OC(=O)C7=CN=CC=C7.Cl |
| InChIKey | LYSPLNOMQZTGCM-SKHHJIAZSA-N |
Product Overview
Gewalan (CAS 12040-41-4), with molecular formula C29H26ClN3O5 and molecular weight 531.16 g/mol. IUPAC: [(4aR,7S,7aR,12bS)-3-methyl-9-(pyridine-3-carbonyloxy)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] pyridine-3-carboxylate;hydrochloride.
Chemical Property Profile of Gewalan
Property Insights of Gewalan
The XLogP value of 3.7882 indicates that Gewalan is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 90.9 Ų falls within the moderate polarity range, balancing permeability and solubility for Gewalan. Following Lipinski's Rule of Five, Gewalan has 1 hydrogen bond donor(s) and 8 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Gewalan?
The CAS number of Gewalan is 12040-41-4.
What is the molecular formula of Gewalan?
The molecular formula of Gewalan is C29H26ClN3O5.
What is the molecular weight of Gewalan?
The molecular weight of Gewalan is 531.16 g/mol.
Where can I buy Gewalan?
You can request a quote for Gewalan directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Gewalan?
Yes, KEHONG BIO provides custom synthesis services for Gewalan and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.