Ergotamine tartrate(379-79-3) IR2
Product NameErgotamine tartrate
CAS379-79-3
Molecular FormulaC70H76N10O16
Molecular Weight1313.41
InChIInChI=1/C33H35N5O5.C4H6O6/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32;5-1(3(7)8)2(6)4(9)10/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39);1-2,5-6H,(H,7,8)(H,9,10)/t21-,25-,26+,27+,32-,33+;/s3
InChIKey NMTWKEWYQXZGCI-CRGHBXJZNA-N
SmilesC1[C@@H](C(N[C@@]2(O[C@@]3(N([C@H](C(N4[C@@]3([H])CCC4)=O)CC3=CC=CC=C3)C2=O)O)C)=O)CN(C)[C@]2(C=1C1=C3C(C2)=CNC3=CC=C1)[H].C(O)(=O)C(C(C(O)=O)O)O |&1:1,4,6,8,11,32,r|
