3-(Deacetoxy)vecuronium
TL;DR: 3-(Deacetoxy)vecuronium (CAS 85639-52-7) is a chemical compound with molecular formula C32H55BrN2O2 and molecular weight 578.34 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(2R,5S,10S,13S,16S,17R)-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-2-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate bromide
Also Known As: 3-(Deacetoxy)vecuronium, 3-(Desacetoxy)vecuronium, Org 8730, 3-monodesacetoxy vecuronium, Piperidinium, 1-((2beta,5alpha,16beta,17beta)-17-(acetyloxy)-2-(1-piperidinyl)androstan-16-yl)-1-methyl-, bromide
| Molecular Formula | C32H55BrN2O2 |
|---|---|
| Molecular Weight | 578.34 g/mol |
| LogP | 3.4283 |
| Topological Polar Surface Area | 29.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 578.34467 |
| Heavy Atoms | 37 |
| Complexity | 817.0 |
Chemical Identifiers
| CAS Number | 85639-52-7 |
|---|---|
| SMILES | CC(=O)O[C@H]1[C@H](CC2[C@@]1(CCC3C2CC[C@@H]4[C@@]3(C[C@@H](CC4)N5CCCCC5)C)C)[N+]6(CCCCC6)C.[Br-] |
| InChIKey | GIQDUKCSXUULNH-ONKPHSJPSA-M |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-(Deacetoxy)vecuronium (CAS 85639-52-7), with molecular formula C32H55BrN2O2 and molecular weight 578.34 g/mol. IUPAC: [(2R,5S,10S,13S,16S,17R)-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-2-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate bromide.
Chemical Property Profile of 3-(Deacetoxy)vecuronium
Property Insights of 3-(Deacetoxy)vecuronium
The XLogP value of 3.4283 indicates that 3-(Deacetoxy)vecuronium is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 29.5 Ų, 3-(Deacetoxy)vecuronium exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-(Deacetoxy)vecuronium 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)vecuronium?
The CAS number of 3-(Deacetoxy)vecuronium is 85639-52-7.
What is the molecular formula of 3-(Deacetoxy)vecuronium?
The molecular formula of 3-(Deacetoxy)vecuronium is C32H55BrN2O2.
What is the molecular weight of 3-(Deacetoxy)vecuronium?
The molecular weight of 3-(Deacetoxy)vecuronium is 578.34 g/mol.
Where can I buy 3-(Deacetoxy)vecuronium?
You can request a quote for 3-(Deacetoxy)vecuronium directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-(Deacetoxy)vecuronium?
Yes, KEHONG BIO provides custom synthesis services for 3-(Deacetoxy)vecuronium and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.