AC1L4K0B

tert-butyl N-[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]ethyl]carbamate

Also Known As: alpha-Amanitin, 4-(6-((6-((2-(((1,1- dimethylethoxy)carbonyl)amino)ethyl)amino)-6-oxohexyl)oxy)-2-mercapto-L-tryptophan)-|alpha-Amanitin, 4-(6-((6-((2-(((1,1-dimethylethoxy)carbonyl)amino)ethyl)amino)-6-oxohexyl)oxy)-2-mercapto-L-tryptophan)-

Molecular Formula	C52H78N12O17S
Molecular Weight	1174.5328 g/mol
LogP	-3.1
Topological Polar Surface Area	457.0 Ų
Hydrogen Bond Donors	14
Hydrogen Bond Acceptors	18
Rotatable Bonds	19
Exact Mass	1174.5328
Monoisotopic Mass	1174.5328
Heavy Atoms	82
Complexity	2350.0

Chemical Identifiers

CAS Number	79513-33-0
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)OC(C)(C)C
InChIKey	YTRBIMRTRFOOQF-UHFFFAOYSA-N