Vytorin
TL;DR: Vytorin (CAS 444313-53-5) is a chemical compound with molecular formula C49H59F2NO8 and molecular weight 827.42 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate;(3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)azetidin-2-one
Also Known As: Vytorin, simvastatin, Ezetimibe, Ezetimibe/simvastatin, INEGY
| Molecular Formula | C49H59F2NO8 |
|---|---|
| Molecular Weight | 827.42 g/mol |
| LogP | 9.4739 |
| Topological Polar Surface Area | 133.6 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 12 |
| Exact Mass | 827.4209 |
| Heavy Atoms | 60 |
| Complexity | 2013.6685 |
Chemical Identifiers
| CAS Number | 444313-53-5 |
|---|---|
| SMILES | CCC(C)(C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O)C.C1=CC(=CC=C1[C@@H]2[C@H](C(=O)N2C3=CC=C(C=C3)F)CC[C@@H](C4=CC=C(C=C4)F)O)O |
Product Overview
Vytorin (CAS 444313-53-5), with molecular formula C49H59F2NO8 and molecular weight 827.42 g/mol. IUPAC: [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate;(3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)azetidin-2-one.
Chemical Property Profile of Vytorin
Property Insights of Vytorin
The XLogP value of 9.4739 indicates that Vytorin is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 133.6 Ų falls within the moderate polarity range, balancing permeability and solubility for Vytorin. Following Lipinski's Rule of Five, Vytorin has 3 hydrogen bond donor(s) and 8 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Vytorin?
The CAS number of Vytorin is 444313-53-5.
What is the molecular formula of Vytorin?
The molecular formula of Vytorin is C49H59F2NO8.
What is the molecular weight of Vytorin?
The molecular weight of Vytorin is 827.42 g/mol.
Where can I buy Vytorin?
You can request a quote for Vytorin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Vytorin?
Yes, KEHONG BIO provides custom synthesis services for Vytorin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.