GAMMA-AMANITIN

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII ZOZ8ILM7WM
EPA CompTox DTXSID10897721

Structure

InChI Key WVHGJJRMKGDTEC-UHFFFAOYSA-N
Smiles CCC(C)C1NC(=O)CNC(=O)C2CC3=C(NC4=CC(O)=CC=C34)S(=O)CC(NC(=O)CNC1=O)C(=O)NC(CC(N)=O)C(=O)N1CC(O)CC1C(=O)NC(C(C)C(C)O)C(=O)N2
InChI
InChI=1S/C39H54N10O13S/c1-5-16(2)31-36(59)42-12-29(54)43-26-15-63(62)38-22(21-7-6-19(51)8-23(21)46-38)10-24(33(56)41-13-30(55)47-31)44-37(60)32(17(3)18(4)50)48-35(58)27-9-20(52)14-49(27)39(61)25(11-28(40)53)45-34(26)57/h6-8,16-18,20,24-27,31-32,46,50-52H,5,9-15H2,1-4H3,(H2,40,53)(H,41,56)(H,42,59)(H,43,54)(H,44,60)(H,45,57)(H,47,55)(H,48,58)

Physicochemical Descriptors

Property Name Value
Molecular Formula C39H54N10O13S1
Molecular Weight 902.36
AlogP 2.04
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 13.0
Number of Rotational Bond 6.0
Polar Surface Area 386.07
Heavy Atoms 63.0

Cross References

Resources Reference
CAS NUMBER 21150-23-2
NORMAN SUSDAT
FDA SRS ZOZ8ILM7WM
CONTENTS