3-Hydroxy-2-(1-methylpiperidin-1-ium-1-yl)pregnan-20-one bromide
TL;DR: 3-Hydroxy-2-(1-methylpiperidin-1-ium-1-yl)pregnan-20-one bromide (CAS 18303-52-1) is a chemical compound with molecular formula C27H46BrNO2 and molecular weight 495.27 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-[(2S,3S,5S,10S,13S,17S)-3-hydroxy-10,13-dimethyl-2-(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]ethanone bromide
Also Known As: 1-(3-alpha-Hydroxy-20-oxo-5-alpha-pregnan-2-beta-yl)-1-methylpiperidinium bromide, 3-alpha-Hydroxy-2-beta-piperidino-5-alpha-pregnan-20-one methobromide, 3-Hydroxy-2-(1-methylpiperidin-1-ium-1-yl)pregnan-20-one bromide, Piperidinium, 1-(3-alpha-hydroxy-20-oxo-5-alpha-pregnan-2-beta-yl)-1-methyl-, bromide, (8xi,9xi,14xi)-3alpha-Hydroxy-2beta-(1-methylpiperidin-1-ium-1-yl)-5alpha-pregnan-20-one bromide
| Molecular Formula | C27H46BrNO2 |
|---|---|
| Molecular Weight | 495.27 g/mol |
| LogP | 2.2082 |
| Topological Polar Surface Area | 37.3 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 495.27118 |
| Heavy Atoms | 31 |
| Complexity | 684.0 |
Chemical Identifiers
| CAS Number | 18303-52-1 |
|---|---|
| SMILES | CC(=O)[C@H]1CCC2[C@@]1(CCC3C2CC[C@@H]4[C@@]3(C[C@@H]([C@H](C4)O)[N+]5(CCCCC5)C)C)C.[Br-] |
| InChIKey | QLIPMFYHYJPCDH-SKIXJUDISA-M |
Product Overview
3-Hydroxy-2-(1-methylpiperidin-1-ium-1-yl)pregnan-20-one bromide (CAS 18303-52-1), with molecular formula C27H46BrNO2 and molecular weight 495.27 g/mol. IUPAC: 1-[(2S,3S,5S,10S,13S,17S)-3-hydroxy-10,13-dimethyl-2-(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]ethanone bromide.
Chemical Property Profile of 3-Hydroxy-2-(1-methylpiperidin-1-ium-1-yl)pregnan-20-one bromide
Property Insights of 3-Hydroxy-2-(1-methylpiperidin-1-ium-1-yl)pregnan-20-one bromide
The XLogP value of 2.2082 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Hydroxy-2-(1-methylpiperidin-1-ium-1-yl)pregnan-20-one bromide. With a topological polar surface area (TPSA) of 37.3 Ų, 3-Hydroxy-2-(1-methylpiperidin-1-ium-1-yl)pregnan-20-one bromide exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Hydroxy-2-(1-methylpiperidin-1-ium-1-yl)pregnan-20-one bromide has 1 hydrogen bond donor(s) and 3 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-Hydroxy-2-(1-methylpiperidin-1-ium-1-yl)pregnan-20-one bromide?
The CAS number of 3-Hydroxy-2-(1-methylpiperidin-1-ium-1-yl)pregnan-20-one bromide is 18303-52-1.
What is the molecular formula of 3-Hydroxy-2-(1-methylpiperidin-1-ium-1-yl)pregnan-20-one bromide?
The molecular formula of 3-Hydroxy-2-(1-methylpiperidin-1-ium-1-yl)pregnan-20-one bromide is C27H46BrNO2.
What is the molecular weight of 3-Hydroxy-2-(1-methylpiperidin-1-ium-1-yl)pregnan-20-one bromide?
The molecular weight of 3-Hydroxy-2-(1-methylpiperidin-1-ium-1-yl)pregnan-20-one bromide is 495.27 g/mol.
Where can I buy 3-Hydroxy-2-(1-methylpiperidin-1-ium-1-yl)pregnan-20-one bromide?
You can request a quote for 3-Hydroxy-2-(1-methylpiperidin-1-ium-1-yl)pregnan-20-one bromide directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Hydroxy-2-(1-methylpiperidin-1-ium-1-yl)pregnan-20-one bromide?
Yes, KEHONG BIO provides custom synthesis services for 3-Hydroxy-2-(1-methylpiperidin-1-ium-1-yl)pregnan-20-one bromide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.