3-Desacetylpipecuronium
TL;DR: 3-Desacetylpipecuronium (CAS 14389-68-5) is a chemical compound with molecular formula C33H60N4O3+2 and molecular weight 560.47 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(3S,5S,10S,13S,17R)-2,16-bis(4,4-dimethylpiperazin-4-ium-1-yl)-3-hydroxy-10,13-dimethyl-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-Desacetylpipecuronium, KST-1A1417, 17-(Acetyloxy)-2,16-bis(4,4-dimethylpiperazin-4-ium-1-yl)-3-hydroxyandrostane, (3, A,5
| Molecular Formula | C33H60N4O3+2 |
|---|---|
| Molecular Weight | 560.47 g/mol |
| LogP | 3.9 |
| Topological Polar Surface Area | 53.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 560.46655 |
| Heavy Atoms | 40 |
| Complexity | 951.0 |
Chemical Identifiers
| CAS Number | 14389-68-5 |
|---|---|
| SMILES | CC(=O)O[C@H]1C(CC2[C@@]1(CCC3C2CC[C@@H]4[C@@]3(CC([C@H](C4)O)N5CC[N+](CC5)(C)C)C)C)N6CC[N+](CC6)(C)C |
| InChIKey | FJHUVPAYHMPQGM-CSJYSYQFSA-N |
Product Overview
3-Desacetylpipecuronium (CAS 14389-68-5), with molecular formula C33H60N4O3+2 and molecular weight 560.47 g/mol. IUPAC: [(3S,5S,10S,13S,17R)-2,16-bis(4,4-dimethylpiperazin-4-ium-1-yl)-3-hydroxy-10,13-dimethyl-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-Desacetylpipecuronium
Property Insights of 3-Desacetylpipecuronium
The XLogP value of 3.9 indicates that 3-Desacetylpipecuronium is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 53.0 Ų, 3-Desacetylpipecuronium exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Desacetylpipecuronium has 1 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 3-Desacetylpipecuronium?
The CAS number of 3-Desacetylpipecuronium is 14389-68-5.
What is the molecular formula of 3-Desacetylpipecuronium?
The molecular formula of 3-Desacetylpipecuronium is C33H60N4O3+2.
What is the molecular weight of 3-Desacetylpipecuronium?
The molecular weight of 3-Desacetylpipecuronium is 560.47 g/mol.
Where can I buy 3-Desacetylpipecuronium?
You can request a quote for 3-Desacetylpipecuronium directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Desacetylpipecuronium?
Yes, KEHONG BIO provides custom synthesis services for 3-Desacetylpipecuronium and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.