alpha-Amanitin, 4-(6-((6-((2-aminoethyl)amino)-6-oxohexyl)oxy)-2-mercapto-L-tryptophan)-, mono(trifluoroacetate) (salt)
TL;DR: alpha-Amanitin, 4-(6-((6-((2-aminoethyl)amino)-6-oxohexyl)oxy)-2-mercapto-L-tryptophan)-, mono(trifluoroacetate) (salt) (CAS 79513-31-8) is a chemical compound with molecular formula C49H71F3N12O17S and molecular weight 1188.47 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
N-(2-aminoethyl)-6-[[4-(2-amino-2-oxoethyl)-34-butan-2-yl-13-(3,4-dihydroxybutan-2-yl)-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxy]hexanamide;2,2,2-trifluoroacetic acid
Also Known As: alpha-Amanitin, 4-(6-((6-((2-aminoethyl)amino)-6-oxohexyl)oxy)-2-mercapto-L-tryptophan)-, mono(trifluoroacetate) (salt), Acetic acid, trifluoro-, compd. with 4-(6-((6-((2-aminoethyl)amino)-6-oxohexyl)oxy)-2-mercapto-L-tryptophan)-alpha-amanitin (1:1)
| Molecular Formula | C49H71F3N12O17S |
|---|---|
| Molecular Weight | 1188.47 g/mol |
| LogP | -4.9784 |
| Topological Polar Surface Area | 482.0 Ų |
| Hydrogen Bond Donors | 15 |
| Hydrogen Bond Acceptors | 22 |
| Rotatable Bonds | 16 |
| Exact Mass | 1188.4733 |
| Heavy Atoms | 82 |
| Complexity | 2190.0 |
Chemical Identifiers
| CAS Number | 79513-31-8 |
|---|---|
| SMILES | CCC(C)C1C(=O)NCC(=O)NC2CS(=O)C3=C(CC(C(=O)NCC(=O)N1)NC(=O)C(NC(=O)C4CC(CN4C(=O)C(NC2=O)CC(=O)N)O)C(C)C(CO)O)C5=C(N3)C=C(C=C5)OCCCCCC(=O)NCCN.C(=O)(C(F)(F)F)O |
| InChIKey | XQRGYPPQRSOPIP-UHFFFAOYSA-N |
Product Overview
alpha-Amanitin, 4-(6-((6-((2-aminoethyl)amino)-6-oxohexyl)oxy)-2-mercapto-L-tryptophan)-, mono(trifluoroacetate) (salt) (CAS 79513-31-8), with molecular formula C49H71F3N12O17S and molecular weight 1188.47 g/mol. IUPAC: N-(2-aminoethyl)-6-[[4-(2-amino-2-oxoethyl)-34-butan-2-yl-13-(3,4-dihydroxybutan-2-yl)-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxy]hexanamide;2,2,2-trifluoroacetic acid.
Chemical Property Profile of alpha-Amanitin, 4-(6-((6-((2-aminoethyl)amino)-6-oxohexyl)oxy)-2-mercapto-L-tryptophan)-, mono(trifluoroacetate) (salt)
Property Insights of alpha-Amanitin, 4-(6-((6-((2-aminoethyl)amino)-6-oxohexyl)oxy)-2-mercapto-L-tryptophan)-, mono(trifluoroacetate) (salt)
The XLogP value of -4.9784 indicates that alpha-Amanitin, 4-(6-((6-((2-aminoethyl)amino)-6-oxohexyl)oxy)-2-mercapto-L-tryptophan)-, mono(trifluoroacetate) (salt) is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 482.0 Ų indicates high polarity, suggesting alpha-Amanitin, 4-(6-((6-((2-aminoethyl)amino)-6-oxohexyl)oxy)-2-mercapto-L-tryptophan)-, mono(trifluoroacetate) (salt) may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, alpha-Amanitin, 4-(6-((6-((2-aminoethyl)amino)-6-oxohexyl)oxy)-2-mercapto-L-tryptophan)-, mono(trifluoroacetate) (salt) has 15 hydrogen bond donor(s) and 22 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of alpha-Amanitin, 4-(6-((6-((2-aminoethyl)amino)-6-oxohexyl)oxy)-2-mercapto-L-tryptophan)-, mono(trifluoroacetate) (salt)?
The CAS number of alpha-Amanitin, 4-(6-((6-((2-aminoethyl)amino)-6-oxohexyl)oxy)-2-mercapto-L-tryptophan)-, mono(trifluoroacetate) (salt) is 79513-31-8.
What is the molecular formula of alpha-Amanitin, 4-(6-((6-((2-aminoethyl)amino)-6-oxohexyl)oxy)-2-mercapto-L-tryptophan)-, mono(trifluoroacetate) (salt)?
The molecular formula of alpha-Amanitin, 4-(6-((6-((2-aminoethyl)amino)-6-oxohexyl)oxy)-2-mercapto-L-tryptophan)-, mono(trifluoroacetate) (salt) is C49H71F3N12O17S.
What is the molecular weight of alpha-Amanitin, 4-(6-((6-((2-aminoethyl)amino)-6-oxohexyl)oxy)-2-mercapto-L-tryptophan)-, mono(trifluoroacetate) (salt)?
The molecular weight of alpha-Amanitin, 4-(6-((6-((2-aminoethyl)amino)-6-oxohexyl)oxy)-2-mercapto-L-tryptophan)-, mono(trifluoroacetate) (salt) is 1188.47 g/mol.
Where can I buy alpha-Amanitin, 4-(6-((6-((2-aminoethyl)amino)-6-oxohexyl)oxy)-2-mercapto-L-tryptophan)-, mono(trifluoroacetate) (salt)?
You can request a quote for alpha-Amanitin, 4-(6-((6-((2-aminoethyl)amino)-6-oxohexyl)oxy)-2-mercapto-L-tryptophan)-, mono(trifluoroacetate) (salt) directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for alpha-Amanitin, 4-(6-((6-((2-aminoethyl)amino)-6-oxohexyl)oxy)-2-mercapto-L-tryptophan)-, mono(trifluoroacetate) (salt)?
Yes, KEHONG BIO provides custom synthesis services for alpha-Amanitin, 4-(6-((6-((2-aminoethyl)amino)-6-oxohexyl)oxy)-2-mercapto-L-tryptophan)-, mono(trifluoroacetate) (salt) and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.