2-Methyl-Demethyl gamma-Amanitin
[CAS# 29030-16-8]

Identification

• Name: 2-Methyl-Demethyl gamma-Amanitin
• Synonyms: Alpha-Amanitin, 3-(4-Hydroxyvaline)-4-(2-Mercapto-6-Methoxy-L-Tryptophan)-; 2-Methyl-Demethyl Gamma-Amanitin; Methyl-Dehydroxymethyl-Alpha-Amanitin
• Molecular Formula: C₃₉H₅₄N₁₀O₁₃S
• Molecular Weight: 902.97
• CAS Registry Number: 29030-16-8
• SMILES: C5=C4C3=C([S](=O)CC1NC(=O)CNC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C2N(C(=O)C(NC1=O)CC(=O)N)CC(O)C2)C(CO)C)C3)C(CC)C)[NH]C4=CC(=C5)OC
• InChI: 1S/C39H54N10O13S/c1-5-17(2)31-36(58)42-12-29(53)43-26-16-63(61)38-22(21-7-6-20(62-4)9-23(21)46-38)10-24(33(55)41-13-30(54)47-31)44-37(59)32(18(3)15-50)48-35(57)27-8-19(51)14-49(27)39(60)25(11-28(40)52)45-34(26)56/h6-7,9,17-19,24-27,31-32,46,50-51H,5,8,10-16H2,1-4H3,(H2,40,52)(H,41,55)(H,42,58)(H,43,53)(H,44,59)(H,45,56)(H,47,54)(H,48,57)
• InChIKey: PUHXEOFNJOLESC-UHFFFAOYSA-N

Properties

• Density: 1.516g/cm³ (Cal.)
• Boiling point: 1544.246°C at 760 mmHg (Cal.)
• Flash point: 887.728°C (Cal.)