3-(Deacetoxy)pancuronium
TL;DR: 3-(Deacetoxy)pancuronium (CAS 85639-54-9) is a chemical compound with molecular formula C33H58Br2N2O2 and molecular weight 672.29 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(2R,5S,8R,9S,10S,13S,14S,16S,17R)-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 dibromide
Also Known As: 3-(Deacetoxy)pancuronium, 3-(Desacetoxy)pancuronium, Org 8715, [(2R,5S,8R,9S,10S,13S,14S,16S,17R)-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;dibromide, 17-(Acetyloxy)-2,16-bis(1-methylpiperidin-1-ium-1-yl)androstane dibromide
| Molecular Formula | C33H58Br2N2O2 |
|---|---|
| Molecular Weight | 672.29 g/mol |
| LogP | 0.5769 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 672.2865 |
| Heavy Atoms | 39 |
| Complexity | 860.0 |
Chemical Identifiers
| CAS Number | 85639-54-9 |
|---|---|
| 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](CC4)[N+]5(CCCCC5)C)C)C)[N+]6(CCCCC6)C.[Br-].[Br-] |
| InChIKey | XAEUEIVGGJVNHQ-ZVFOIEBASA-L |
Product Overview
3-(Deacetoxy)pancuronium (CAS 85639-54-9), with molecular formula C33H58Br2N2O2 and molecular weight 672.29 g/mol. IUPAC: [(2R,5S,8R,9S,10S,13S,14S,16S,17R)-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 dibromide.
Chemical Property Profile of 3-(Deacetoxy)pancuronium
Property Insights of 3-(Deacetoxy)pancuronium
The XLogP value of 0.5769 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-(Deacetoxy)pancuronium. With a topological polar surface area (TPSA) of 26.3 Ų, 3-(Deacetoxy)pancuronium exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-(Deacetoxy)pancuronium has 0 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 3-(Deacetoxy)pancuronium?
The CAS number of 3-(Deacetoxy)pancuronium is 85639-54-9.
What is the molecular formula of 3-(Deacetoxy)pancuronium?
The molecular formula of 3-(Deacetoxy)pancuronium is C33H58Br2N2O2.
What is the molecular weight of 3-(Deacetoxy)pancuronium?
The molecular weight of 3-(Deacetoxy)pancuronium is 672.29 g/mol.
Where can I buy 3-(Deacetoxy)pancuronium?
You can request a quote for 3-(Deacetoxy)pancuronium directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-(Deacetoxy)pancuronium?
Yes, KEHONG BIO provides custom synthesis services for 3-(Deacetoxy)pancuronium and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.