Org 9616
TL;DR: Org 9616 (CAS 119302-18-0) is a chemical compound with molecular formula C36H61BrN2O4 and molecular weight 664.38 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,16S,17S)-3-acetyloxy-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] butanoate bromide
Also Known As: Org 9616, 1-(3-Acetyloxy-17-(1-oxobutoxy)-2-(1-piperidinyl)-androstan-16-yl)-1-methylpiperidinium, Piperidinium, 1-((2beta,3alpha,5alpha,16beta,17alpha)-3-(acetyloxy)-17-(1-oxobutoxy)-2-(1-piperidinyl)androstan-16-yl)-1-methyl-, bromide, [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17S)-3-acetyloxy-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] butanoate;bromide, Piperidinium, 1-[(2beta,3alpha,5alpha,16beta,17alpha)-3-(acetyloxy)-17-(1-oxobutoxy)-2-(1-piperidinyl)androstan-16-yl]-1-methyl-, bromide (9CI)
| Molecular Formula | C36H61BrN2O4 |
|---|---|
| Molecular Weight | 664.38 g/mol |
| LogP | 3.7501 |
| Topological Polar Surface Area | 55.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 8 |
| Exact Mass | 664.3815 |
| Heavy Atoms | 43 |
| Complexity | 989.0 |
Chemical Identifiers
| CAS Number | 119302-18-0 |
|---|---|
| SMILES | CCCC(=O)O[C@@H]1[C@H](C[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)N5CCCCC5)C)C)[N+]6(CCCCC6)C.[Br-] |
| InChIKey | ZFJFKPJKLLLVSR-HELRLQSOSA-M |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Org 9616 (CAS 119302-18-0), with molecular formula C36H61BrN2O4 and molecular weight 664.38 g/mol. IUPAC: [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17S)-3-acetyloxy-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] butanoate bromide.
Chemical Property Profile of Org 9616
Property Insights of Org 9616
The XLogP value of 3.7501 indicates that Org 9616 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 55.8 Ų, Org 9616 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Org 9616 has 0 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Org 9616?
The CAS number of Org 9616 is 119302-18-0.
What is the molecular formula of Org 9616?
The molecular formula of Org 9616 is C36H61BrN2O4.
What is the molecular weight of Org 9616?
The molecular weight of Org 9616 is 664.38 g/mol.
Where can I buy Org 9616?
You can request a quote for Org 9616 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Org 9616?
Yes, KEHONG BIO provides custom synthesis services for Org 9616 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.