J1.591.716D
TL;DR: J1.591.716D (CAS 221615-76-5) is a chemical compound with molecular formula C41H48F2N8O6 and molecular weight 786.37 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(2S,3S)-3-[4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl] 4-hydroxybutanoate
Also Known As: J1.591.716D, 2,5-Anhydro-1,3,4-trideoxy-2-C-(2,4-difluorophenyl)-4-[[4-[4-[4-[1-[(1S,2S)-1-ethyl-2-(4-hydroxy-1-oxobutoxy)propyl]-1,5-dihydro-5-oxo-4H-1,2,4-triazol-4-yl]phenyl]-1-piperazinyl]phenoxy]methyl]-1-(1H-1,2,4-triazol-1-yl)-D-threo-pentitol, (2S,3S)-3-(4-{4-[4-(4-{[(3R,5R)-5-(2,4-difluorophenyl)-5-[(1H-1,2,4-triazol-1-yl)methyl]oxolan-3-yl]methoxy}phenyl)piperazin-1-yl]phenyl}-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)pentan-2-yl 4-hydroxybutanoate, 4-Hydroxybutanoic acid (1S,2S)-1-methyl-2-[4-[4-[4-[4-[[(3R)-5-(2,4-difluorophenyl)-5beta-(1H-1,2,4-triazole-1-ylmethyl)tetrahydrofuran-3beta-yl]methoxy]phenyl]piperazino]phenyl]-5-oxo-4,5-dihydro-1H-1,2,4-triazole-1-yl]butyl ester
| Molecular Formula | C41H48F2N8O6 |
|---|---|
| Molecular Weight | 786.37 g/mol |
| LogP | 4.8966 |
| Topological Polar Surface Area | 142.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 11 |
| Rotatable Bonds | 16 |
| Exact Mass | 786.3665 |
| Heavy Atoms | 57 |
| Complexity | 2137.4622 |
Chemical Identifiers
| CAS Number | 221615-76-5 |
|---|---|
| SMILES | CC[C@@H]([C@H](C)OC(=O)CCCO)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OC[C@H]5C[C@](OC5)(CN6C=NC=N6)C7=C(C=C(C=C7)F)F |
Product Overview
J1.591.716D (CAS 221615-76-5), with molecular formula C41H48F2N8O6 and molecular weight 786.37 g/mol. IUPAC: [(2S,3S)-3-[4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]pentan-2-yl] 4-hydroxybutanoate.
Chemical Property Profile of J1.591.716D
Property Insights of J1.591.716D
The XLogP value of 4.8966 indicates that J1.591.716D is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 142.0 Ų indicates high polarity, suggesting J1.591.716D may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, J1.591.716D has 1 hydrogen bond donor(s) and 11 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of J1.591.716D?
The CAS number of J1.591.716D is 221615-76-5.
What is the molecular formula of J1.591.716D?
The molecular formula of J1.591.716D is C41H48F2N8O6.
What is the molecular weight of J1.591.716D?
The molecular weight of J1.591.716D is 786.37 g/mol.
Where can I buy J1.591.716D?
You can request a quote for J1.591.716D directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for J1.591.716D?
Yes, KEHONG BIO provides custom synthesis services for J1.591.716D and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.