3-Desacetylpancuronium
TL;DR: 3-Desacetylpancuronium (CAS 43022-01-1) is a chemical compound with molecular formula C33H58N2O3+2 and molecular weight 530.44 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3-hydroxy-10,13-dimethyl-2,16-bis(1-methylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
Also Known As: 3-hydroxypancuronium, 3-Despanc, 3-Desacetylpancuronium, J1.703.558D, Pancuronium Bromide EP Impurity B (Dibromide Salt)
| Molecular Formula | C33H58N2O3+2 |
|---|---|
| Molecular Weight | 530.44 g/mol |
| LogP | 6.0 |
| Topological Polar Surface Area | 46.5 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 530.44476 |
| Heavy Atoms | 38 |
| Complexity | 895.0 |
Chemical Identifiers
| CAS Number | 43022-01-1 |
|---|---|
| SMILES | CC(=O)O[C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C[C@@H]([C@H](C4)O)[N+]5(CCCCC5)C)C)C)[N+]6(CCCCC6)C |
| InChIKey | DNYGUSUWFYEAJL-ZZZJANDJSA-N |
Product Overview
3-Desacetylpancuronium (CAS 43022-01-1), with molecular formula C33H58N2O3+2 and molecular weight 530.44 g/mol. IUPAC: [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3-hydroxy-10,13-dimethyl-2,16-bis(1-methylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate.
Chemical Property Profile of 3-Desacetylpancuronium
Property Insights of 3-Desacetylpancuronium
The XLogP value of 6.0 indicates that 3-Desacetylpancuronium is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 46.5 Ų, 3-Desacetylpancuronium exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Desacetylpancuronium has 1 hydrogen bond donor(s) and 3 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 3-Desacetylpancuronium?
The CAS number of 3-Desacetylpancuronium is 43022-01-1.
What is the molecular formula of 3-Desacetylpancuronium?
The molecular formula of 3-Desacetylpancuronium is C33H58N2O3+2.
What is the molecular weight of 3-Desacetylpancuronium?
The molecular weight of 3-Desacetylpancuronium is 530.44 g/mol.
Where can I buy 3-Desacetylpancuronium?
You can request a quote for 3-Desacetylpancuronium directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Desacetylpancuronium?
Yes, KEHONG BIO provides custom synthesis services for 3-Desacetylpancuronium and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.