ACONITINE, 3-ACETYL-, HYDROBROMIDE

Molecular Formula: C36H50BrNO12


InChI: InChI=1/C36H49NO12.BrH/c1-8-37-16-33(17-43-4)22(47-18(2)38)14-23(44-5)35-21-15-34(42)30(48-32(41)20-12-10-9-11-13-20)24(21)36(49-19(3)39,29(40)31(34)46-7)25(28(35)37)26(45-6)27(33)35;/h9-13,21-31,40,42H,8,14-17H2,1-7H3;1H/t21-,22?,23?,24-,25u,26?,27-,28-,29?,30?,31?,33u,34-,35u,36-;/m1./s1/fC36H50NO12.Br/h37H;1h/q+1;-1

InChIKey: InChIKey=SPAMTIDCTYPTMV-SLFKSAMKDD
SMILES: CC[NH+]1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)OC(=O)C)OC)OC)OC(=O)C)COC.[Br-]

Names:
    ACONITINE, 3-ACETYL-, HYDROBROMIDE
    3-Acetylaconitine, hydrobromide
    77181-26-1
    78600-25-6

Registries:
    PubChem CID 54249
    PubChem ID 191871