1-L-Aspartic acid-4-(2-mercapto-L-tryptophan)-alpha-Amanitin
[CAS# 21150-21-0]

Identification

• Name: 1-L-Aspartic acid-4-(2-mercapto-L-tryptophan)-alpha-Amanitin
• Synonyms: Cyclo(L-Alpha-Aspartyl-4-Hydroxy-L-Prolyl-(S)-4-Hydroxy-L-Isoleucyl-6-Hydroxy-2-Mercapto-L-Tryptophylglycyl-L-Isoleucylglycyl-L-Cysteinyl), Cyclic (4-8)-Sulfide, (R)-8-Oxide; Alpha-Amanitin, 1-L-Aspartic Acid-3-((S)-4-Hydroxy-L-Isoleucine)-; Alpha-Amanitin, 1-L-Aspartic Acid-3-(4-Hydroxy-L-Isoleucine)-, (S)-
• Molecular Formula: C₃₉H₅₃N₉O₁₄S
• Molecular Weight: 903.96
• CAS Registry Number: 21150-21-0 (21705-02-2)
• 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)O)CC(O)C2)C(C(O)C)C)C3)C(CC)C)[NH]C4=CC(=C5)O
• InChI: 1S/C39H53N9O14S/c1-5-16(2)31-36(59)41-12-28(52)42-26-15-63(62)38-22(21-7-6-19(50)8-23(21)45-38)10-24(33(56)40-13-29(53)46-31)43-37(60)32(17(3)18(4)49)47-35(58)27-9-20(51)14-48(27)39(61)25(11-30(54)55)44-34(26)57/h6-8,16-18,20,24-27,31-32,45,49-51H,5,9-15H2,1-4H3,(H,40,56)(H,41,59)(H,42,52)(H,43,60)(H,44,57)(H,46,53)(H,47,58)(H,54,55)
• InChIKey: OFILNAORONITPV-UHFFFAOYSA-N

Properties

• Density: 1.555g/cm³ (Cal.)
• Boiling point: 1544.165°C at 760 mmHg (Cal.)
• Flash point: 887.679°C (Cal.)