3-(Acetyloxy)-2-(1-methylpyrrolidin-1-ium-1-yl)-17-oxoandrostane bromide
TL;DR: 3-(Acetyloxy)-2-(1-methylpyrrolidin-1-ium-1-yl)-17-oxoandrostane bromide (CAS 14668-12-3) is a chemical compound with molecular formula C26H42BrNO3 and molecular weight 495.23 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(2S,3S,5S,10S,13S)-10,13-dimethyl-2-(1-methylpyrrolidin-1-ium-1-yl)-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate bromide
Also Known As: Pyrrolidinium, 1-(3-alpha-hydroxy-17-oxo-5-alpha-androstan-2-beta-yl)-1-methyl-, bromide, acetate, 2-Azulenecarboxylic acid,4,6,8-trimethyl-,methyl ester, 3-alpha-Acetoxy-2-beta-pyrrolidin-1'-yl-5-alpha-androstan-17-one methobromide, 3-(Acetyloxy)-2-(1-methylpyrrolidin-1-ium-1-yl)-17-oxoandrostane bromide, (8xi,9xi,14xi)-3alpha-(Acetyloxy)-2beta-(1-methylpyrrolidin-1-ium-1-yl)-17-oxo-5alpha-androstane bromide
| Molecular Formula | C26H42BrNO3 |
|---|---|
| Molecular Weight | 495.23 g/mol |
| LogP | 1.7528 |
| Topological Polar Surface Area | 43.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 495.2348 |
| Heavy Atoms | 31 |
| Complexity | 728.0 |
Chemical Identifiers
| CAS Number | 14668-12-3 |
|---|---|
| SMILES | CC(=O)O[C@H]1C[C@@H]2CCC3C4CCC(=O)[C@]4(CCC3[C@]2(C[C@@H]1[N+]5(CCCC5)C)C)C.[Br-] |
| InChIKey | GLTPBELQCPHQJV-UBUJPKMXSA-M |
Product Overview
3-(Acetyloxy)-2-(1-methylpyrrolidin-1-ium-1-yl)-17-oxoandrostane bromide (CAS 14668-12-3), with molecular formula C26H42BrNO3 and molecular weight 495.23 g/mol. IUPAC: [(2S,3S,5S,10S,13S)-10,13-dimethyl-2-(1-methylpyrrolidin-1-ium-1-yl)-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate bromide.
Chemical Property Profile of 3-(Acetyloxy)-2-(1-methylpyrrolidin-1-ium-1-yl)-17-oxoandrostane bromide
Property Insights of 3-(Acetyloxy)-2-(1-methylpyrrolidin-1-ium-1-yl)-17-oxoandrostane bromide
The XLogP value of 1.7528 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-(Acetyloxy)-2-(1-methylpyrrolidin-1-ium-1-yl)-17-oxoandrostane bromide. With a topological polar surface area (TPSA) of 43.4 Ų, 3-(Acetyloxy)-2-(1-methylpyrrolidin-1-ium-1-yl)-17-oxoandrostane bromide exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-(Acetyloxy)-2-(1-methylpyrrolidin-1-ium-1-yl)-17-oxoandrostane bromide has 0 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 3-(Acetyloxy)-2-(1-methylpyrrolidin-1-ium-1-yl)-17-oxoandrostane bromide?
The CAS number of 3-(Acetyloxy)-2-(1-methylpyrrolidin-1-ium-1-yl)-17-oxoandrostane bromide is 14668-12-3.
What is the molecular formula of 3-(Acetyloxy)-2-(1-methylpyrrolidin-1-ium-1-yl)-17-oxoandrostane bromide?
The molecular formula of 3-(Acetyloxy)-2-(1-methylpyrrolidin-1-ium-1-yl)-17-oxoandrostane bromide is C26H42BrNO3.
What is the molecular weight of 3-(Acetyloxy)-2-(1-methylpyrrolidin-1-ium-1-yl)-17-oxoandrostane bromide?
The molecular weight of 3-(Acetyloxy)-2-(1-methylpyrrolidin-1-ium-1-yl)-17-oxoandrostane bromide is 495.23 g/mol.
Where can I buy 3-(Acetyloxy)-2-(1-methylpyrrolidin-1-ium-1-yl)-17-oxoandrostane bromide?
You can request a quote for 3-(Acetyloxy)-2-(1-methylpyrrolidin-1-ium-1-yl)-17-oxoandrostane bromide directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-(Acetyloxy)-2-(1-methylpyrrolidin-1-ium-1-yl)-17-oxoandrostane bromide?
Yes, KEHONG BIO provides custom synthesis services for 3-(Acetyloxy)-2-(1-methylpyrrolidin-1-ium-1-yl)-17-oxoandrostane bromide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.