2-Methyl-demethyl gamma-amanitin

2-[34-butan-2-yl-8-hydroxy-13-(1-hydroxypropan-2-yl)-22-methoxy-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-4-yl]acetamide

Also Known As: O-Methyl-demethyl gamma-amanitin|2-Methyl-demethyl gamma-amanitin|Methyl-dehydroxymethyl-alpha-amanitin|2-[29-(butan-2-yl)-2-hydroxy-21-(1-hydroxypropan-2-yl)-14-methoxy-11-oxido-5,8,20,23,24,27,30,33-octaoxo-1,2,3,5,6,7,8,9,10,12,17,18,19,20,21,22,23,23a-octadecahydro-9,18-(epiminoethanoiminoethanoiminoethanoiminomethano)pyrrolo[1',2':8,9][1,5,8,11,14]thiatetraazacyclooctadecino[18,17-b]indol-6-yl]acetamide|2-[34-butan-2-yl-8-hydroxy-13-(1-hydroxypropan-2-yl)-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-27lambda4-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-4-yl]acetamide|alpha-Amanitin, 3-(4-hydroxyvaline)-4-(2-mercapto-6-methoxy-L-tryptophan)-

Molecular Formula	C39H54N10O13S
Molecular Weight	902.35925 g/mol
LogP	-3.5
Topological Polar Surface Area	369.0 Ų
Hydrogen Bond Donors	11
Hydrogen Bond Acceptors	14
Rotatable Bonds	7
Exact Mass	902.35925
Monoisotopic Mass	902.35925
Heavy Atoms	63
Complexity	1810.0

Chemical Identifiers

CAS Number	34580-69-3
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)CO)C5=C(N3)C=C(C=C5)OC
InChIKey	PUHXEOFNJOLESC-UHFFFAOYSA-N