1-(3-alpha-Hydroxy-20-oxo-5-alpha-pregnan-2-beta-yl)-1-methylpyrrolidinium bromide acetate
TL;DR: 1-(3-alpha-Hydroxy-20-oxo-5-alpha-pregnan-2-beta-yl)-1-methylpyrrolidinium bromide acetate (CAS 17224-53-2) is a chemical compound with molecular formula C28H46BrNO3 and molecular weight 523.27 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,17S)-17-acetyl-10,13-dimethyl-2-(1-methylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate bromide
Also Known As: 1-(3-alpha-Hydroxy-20-oxo-5-alpha-pregnan-2-beta-yl)-1-methylpyrrolidinium bromide acetate, Pyrrolidinium, 1-(3-alpha-hydroxy-20-oxo-5-alpha-pregnan-2-beta-yl)-1-methyl-, bromide, acetate, 3-alpha-Acetoxy-2-beta-pyrrolidin-1'-yl-5-alpha-pregnan-20-one methobromide, 3-(Acetyloxy)-2-(1-methylpyrrolidin-1-ium-1-yl)-20-oxopregnane bromide, 3alpha-(Acetyloxy)-2beta-(1-methylpyrrolidin-1-ium-1-yl)-20-oxo-5alpha-pregnane bromide
| Molecular Formula | C28H46BrNO3 |
|---|---|
| Molecular Weight | 523.27 g/mol |
| LogP | 2.3889 |
| Topological Polar Surface Area | 43.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 523.2661 |
| Heavy Atoms | 33 |
| Complexity | 773.0 |
Chemical Identifiers
| CAS Number | 17224-53-2 |
|---|---|
| SMILES | CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C[C@@H]([C@H](C4)OC(=O)C)[N+]5(CCCC5)C)C)C.[Br-] |
| InChIKey | IJUGNYDYCUYINM-AXHVTLAGSA-M |
Product Overview
1-(3-alpha-Hydroxy-20-oxo-5-alpha-pregnan-2-beta-yl)-1-methylpyrrolidinium bromide acetate (CAS 17224-53-2), with molecular formula C28H46BrNO3 and molecular weight 523.27 g/mol. IUPAC: [(2S,3S,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2-(1-methylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate bromide.
Chemical Property Profile of 1-(3-alpha-Hydroxy-20-oxo-5-alpha-pregnan-2-beta-yl)-1-methylpyrrolidinium bromide acetate
Property Insights of 1-(3-alpha-Hydroxy-20-oxo-5-alpha-pregnan-2-beta-yl)-1-methylpyrrolidinium bromide acetate
The XLogP value of 2.3889 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1-(3-alpha-Hydroxy-20-oxo-5-alpha-pregnan-2-beta-yl)-1-methylpyrrolidinium bromide acetate. With a topological polar surface area (TPSA) of 43.4 Ų, 1-(3-alpha-Hydroxy-20-oxo-5-alpha-pregnan-2-beta-yl)-1-methylpyrrolidinium bromide acetate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1-(3-alpha-Hydroxy-20-oxo-5-alpha-pregnan-2-beta-yl)-1-methylpyrrolidinium bromide acetate 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 1-(3-alpha-Hydroxy-20-oxo-5-alpha-pregnan-2-beta-yl)-1-methylpyrrolidinium bromide acetate?
The CAS number of 1-(3-alpha-Hydroxy-20-oxo-5-alpha-pregnan-2-beta-yl)-1-methylpyrrolidinium bromide acetate is 17224-53-2.
What is the molecular formula of 1-(3-alpha-Hydroxy-20-oxo-5-alpha-pregnan-2-beta-yl)-1-methylpyrrolidinium bromide acetate?
The molecular formula of 1-(3-alpha-Hydroxy-20-oxo-5-alpha-pregnan-2-beta-yl)-1-methylpyrrolidinium bromide acetate is C28H46BrNO3.
What is the molecular weight of 1-(3-alpha-Hydroxy-20-oxo-5-alpha-pregnan-2-beta-yl)-1-methylpyrrolidinium bromide acetate?
The molecular weight of 1-(3-alpha-Hydroxy-20-oxo-5-alpha-pregnan-2-beta-yl)-1-methylpyrrolidinium bromide acetate is 523.27 g/mol.
Where can I buy 1-(3-alpha-Hydroxy-20-oxo-5-alpha-pregnan-2-beta-yl)-1-methylpyrrolidinium bromide acetate?
You can request a quote for 1-(3-alpha-Hydroxy-20-oxo-5-alpha-pregnan-2-beta-yl)-1-methylpyrrolidinium bromide acetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-(3-alpha-Hydroxy-20-oxo-5-alpha-pregnan-2-beta-yl)-1-methylpyrrolidinium bromide acetate?
Yes, KEHONG BIO provides custom synthesis services for 1-(3-alpha-Hydroxy-20-oxo-5-alpha-pregnan-2-beta-yl)-1-methylpyrrolidinium bromide acetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.