beta-Amanitin
[CAS# 13567-07-2]

Identification

• Name: beta-Amanitin
• Synonyms: 9,18-(Iminoethaniminoethaniminoethaniminomethano)Pyrrolo(1',2':8,9)(1,5,8,11,14)Thiatetraazacyclooctadecino(18,17-B)Indole-6-Acetic Acid, 1,2,3,5,6,7,8,9,10,12,17,18,19,20,21,22,23,23A-Octadecahydro-29-Sec-Butyl-2,14-Dihydroxy-21-(2,3-Dihydroxy-1-Methylpropyl)-5,8,20,23,24,27,30,33-Octaoxo-, 11-Oxide; Hsdb 3459
• Molecular Formula: C₃₉H₅₃N₉O₁₅S
• Molecular Weight: 919.96
• CAS Registry Number: 13567-07-2 (21150-22-1)
• EINECS: 244-244-8
• 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)O)CC(O)C2)C(C(O)CO)C)C3)C(CC)C)[NH]C4=CC(=C5)O
• InChI: 1S/C39H53N9O15S/c1-4-16(2)31-36(60)41-11-28(53)42-25-15-64(63)38-21(20-6-5-18(50)7-22(20)45-38)9-23(33(57)40-12-29(54)46-31)43-37(61)32(17(3)27(52)14-49)47-35(59)26-8-19(51)13-48(26)39(62)24(10-30(55)56)44-34(25)58/h5-7,16-17,19,23-27,31-32,45,49-52H,4,8-15H2,1-3H3,(H,40,57)(H,41,60)(H,42,53)(H,43,61)(H,44,58)(H,46,54)(H,47,59)(H,55,56)
• InChIKey: IEQCUEXVAPAFMQ-UHFFFAOYSA-N

Properties

• Density: 1.6±0.1g/cm³ (Cal.)
• Boiling point: 1599.6±65.0°C at 760 mmHg (Cal.)
• Flash point: 921.2±34.3°C (Cal.)