epsilon-Amanitin

2-[34-butan-2-yl-8,22-dihydroxy-13-(3-hydroxybutan-2-yl)-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]acetic acid

CAS: 21705-02-2

Molecular Formula	`C39H53N9O14S`
Molecular Weight	904.0 g/mol
LogP	-2.7
Topological Polar Surface Area	374.0 A2
Hydrogen Bond Donors	12
Hydrogen Bond Acceptors	15
Rotatable Bonds	6
Exact Mass	903.34326
Heavy Atoms	63
Complexity	1820.0

Chemical Identifiers

CAS Number	21705-02-2
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)C(C)O)C5=C(N3)C=C(C=C5)O`
InChIKey	`OFILNAORONITPV-UHFFFAOYSA-N`

📖 Product Overview

epsilon-Amanitin (CAS: 21705-02-2) is a chemical compound with molecular formula C39H53N9O14S and molecular weight 904.0 g/mol. Its IUPAC systematic name is 2-[34-butan-2-yl-8,22-dihydroxy-13-(3-hydroxybutan-2-yl)-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]acetic acid. LogP -2.7 Topological Polar Surface Area 374.0 A2 Hydrogen Bond Donors 12 Hydrogen Bond Acceptors 15 Rotatable Bonds 6 Exact Mass 903.34326 Heavy Atoms 63 Complexity 1820.0 InChI Key: OFILNAORONITPV-UHFFFAOYSA-N. 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)C(C)O)C5=C(N3)C=C(C=C5)O.

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