Amanullinic acid

2-[13,34-di(butan-2-yl)-8,22-dihydroxy-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]acetic acid

Also Known As: Amanullinic acid|alpha-Amanitin, 1-L-aspartic acid-3-isoleucine-|1-L-Aspartic acid-3-isoleucine-alpha-amanitin|2-(13,34-bis(butan-2-yl)-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27lambda4-thia-3,6,12,15,25,29,32,35,38-nonaazapentacyclo(14.12.11.06,10.018,26.019,24)nonatriaconta-18(26),19,21,23-tetraen-4-yl)acetic acid|2-[13,34-bis(butan-2-yl)-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27lambda4-thia-3,6,12,15,25,29,32,35,38-nonaazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetic acid

Molecular Formula	C39H53N9O13S
Molecular Weight	887.3483 g/mol
LogP	-1.6
Topological Polar Surface Area	354.0 Ų
Hydrogen Bond Donors	11
Hydrogen Bond Acceptors	14
Rotatable Bonds	6
Exact Mass	887.3483
Monoisotopic Mass	887.3483
Heavy Atoms	62
Complexity	1790.0

Chemical Identifiers

CAS Number	54532-45-5
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)O)O)C(C)CC)C5=C(N3)C=C(C=C5)O
InChIKey	HFENEIQMWRYNGK-UHFFFAOYSA-N