Macrospegatrine
[CAS# 113728-54-4]

Identification

• Name: Macrospegatrine
• Synonyms: 18-Normacralstonidinium, 1,1',4-Tridemethyl-4',21-Dimethyl-17-Methylene-, (4'Alpha,15Beta,16Beta,21Beta)-
• Molecular Formula: C₄₀H₄₅N₄O₃
• Molecular Weight: 629.82
• CAS Registry Number: 113728-54-4
• SMILES: C1=CC%11=C(C2=C1[NH]C3=C2CC4[N+]5(C3CC(C4CO)C(/C5)=C/C)C)C(C%10C6C(C7NC(C6)C9=C(C7)C8=CC=CC=C8[NH]9)C(OC%10O%11)=C)C
• InChI: 1S/C40H45N4O3/c1-5-20-16-44(4)31-15-25-37-28(43-39(25)32(44)14-22(20)26(31)17-45)10-11-33-35(37)18(2)34-24-13-30-38-23(21-8-6-7-9-27(21)42-38)12-29(41-30)36(24)19(3)46-40(34)47-33/h5-11,18,22,24,26,29-32,34,36,40-43,45H,3,12-17H2,1-2,4H3/q+1/b20-5+
• InChIKey: PYPRVISVQWHLLM-DENHBWNVSA-N