Desvenlafaxine
TL;DR: Desvenlafaxine (CAS 93398-33-5) is a chemical compound with molecular formula C35H44O14 and molecular weight 688.27 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(3S,3aR,4R,5R,6R,7aS)-6-[(4S,5R,5aR,9aS)-4-acetyloxy-5,9a-dimethyl-2,7-dioxo-4,5a,6,9-tetrahydro-3H-pyrano[3,4-b]oxepin-5-yl]-5-formyloxy-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxo-3,4,5,6-tetrahydro-2H-inden-4-yl] 2-hydroxy-3-methylpentanoate
Also Known As: Desvenlafaxine, Tr-B, (3S,3aR,4R,5R,6R,7aS)-6-[(4S,5R,5aR,9aS)-4-(Acetyloxy)-5,9a-dimethyl-2,7-dioxooctahydro-2H-pyrano[3,4-b]oxepin-5-yl]-5-(formyloxy)-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxooctahydro-1H-inden-4-yl 2-hydroxy-3-methylpentanoate, [(3S,3aR,4R,5R,6R,7aS)-6-[(4S,5R,5aR,9aS)-4-acetyloxy-5,9a-dimethyl-2,7-dioxo-4,5a,6,9-tetrahydro-3H-pyrano[3,4-b]oxepin-5-yl]-5-formyloxy-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxo-3,4,5,6-tetrahydro-2H-inden-4-yl] 2-hydroxy-3-methylpentanoate, 6-[4-(Acetyloxy)-5,9a-dimethyl-2,7-dioxooctahydro-2H-pyrano[3,4-b]oxepin-5-yl]-5-(formyloxy)-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxooctahydro-1H-inden-4-yl 2-hydroxy-3-methylpentanoate
| Molecular Formula | C35H44O14 |
|---|---|
| Molecular Weight | 688.27 g/mol |
| LogP | 2.3265 |
| Topological Polar Surface Area | 202.17 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 14 |
| Rotatable Bonds | 9 |
| Exact Mass | 688.27313 |
| Heavy Atoms | 49 |
| Complexity | 1533.9559 |
Chemical Identifiers
| CAS Number | 93398-33-5 |
|---|---|
| SMILES | CCC(C)C(C(=O)O[C@H]1[C@@H]([C@@H](C(=C)[C@@]2([C@@]1([C@@H](CC2=O)C3=COC=C3)C)O)[C@@]4([C@H]5CC(=O)OC[C@]5(OC(=O)C[C@@H]4OC(=O)C)C)C)OC=O)O |
Product Overview
Desvenlafaxine (CAS 93398-33-5), with molecular formula C35H44O14 and molecular weight 688.27 g/mol. IUPAC: [(3S,3aR,4R,5R,6R,7aS)-6-[(4S,5R,5aR,9aS)-4-acetyloxy-5,9a-dimethyl-2,7-dioxo-4,5a,6,9-tetrahydro-3H-pyrano[3,4-b]oxepin-5-yl]-5-formyloxy-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxo-3,4,5,6-tetrahydro-2H-inden-4-yl] 2-hydroxy-3-methylpentanoate.
Chemical Property Profile of Desvenlafaxine
Property Insights of Desvenlafaxine
The XLogP value of 2.3265 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Desvenlafaxine. The TPSA of 202.17 Ų indicates high polarity, suggesting Desvenlafaxine may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Desvenlafaxine has 2 hydrogen bond donor(s) and 14 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Desvenlafaxine?
The CAS number of Desvenlafaxine is 93398-33-5.
What is the molecular formula of Desvenlafaxine?
The molecular formula of Desvenlafaxine is C35H44O14.
What is the molecular weight of Desvenlafaxine?
The molecular weight of Desvenlafaxine is 688.27 g/mol.
Where can I buy Desvenlafaxine?
You can request a quote for Desvenlafaxine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Desvenlafaxine?
Yes, KEHONG BIO provides custom synthesis services for Desvenlafaxine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.