AC1L4KDN
4-[2-[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]hexanoylamino]ethylamino]-4-oxobutanoic acid
Also Known As: alpha-Amanitin, 4-(6-((6-((2-((3-carboxy-1-oxopropyl)amino)ethyl)amino)-6-oxohexyl)oxy)-2-mercapto-L-tryptophan)-
| Molecular Formula | C51H74N12O18S |
|---|---|
| Molecular Weight | 1174.4965 g/mol |
| LogP | -5.0 |
| Topological Polar Surface Area | 485.0 Ų |
| Hydrogen Bond Donors | 15 |
| Hydrogen Bond Acceptors | 19 |
| Rotatable Bonds | 20 |
| Exact Mass | 1174.4965 |
| Monoisotopic Mass | 1174.4965 |
| Heavy Atoms | 82 |
| Complexity | 2370.0 |
Chemical Identifiers
| CAS Number | 79513-32-9 |
|---|---|
| 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)NCCNC(=O)CCC(=O)O |
| InChIKey | PQOAVBITPOJDMU-UHFFFAOYSA-N |
Product Overview
AC1L4KDN (CAS 79513-32-9), with molecular formula C51H74N12O18S and molecular weight 1174.4965 g/mol. IUPAC: 4-[2-[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]hexanoylamino]ethylamino]-4-oxobutanoic acid.
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