Ergotoxine ethanesulfonate(8047-28-7) IR1

InChIInChI=1S/C31H39N5O5.C2H6O3S/c1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19;1-2-6(3,4)5/h6,8-9,12,14,16-17,19,23-24,26,32,40H,7,10-11,13,15H2,1-5H3,(H,33,37);2H2,1H3,(H,3,4,5)/t19?,23-,24+,26+,30-,31+;/m1./s1

InChIKey SWXRNTKMPGEPMV-WKUNPOSJSA-N

SmilesS(C([H])([H])C([H])([H])[H])(=O)(=O)O[H].O1[C@](C([H])(C([H])([H])[H])C([H])([H])[H])(C(N2[C@@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])C(N3C([H])([H])C([H])([H])C([H])([H])[C@@]3([H])[C@]12O[H])=O)=O)N([H])C(C1([H])C([H])=C2C3C([H])=C([H])C([H])=C4C=3C(=C([H])N4[H])C([H])([H])[C@@]2([H])N(C([H])([H])[H])C1([H])[H])=O