5'alpha-Benzyl-12'-Hydroxy-2'-Methylergotaman-3',6',18-Trione Maleate
[CAS# 61498-90-6]

Identification

• Name: 5'alpha-Benzyl-12'-Hydroxy-2'-Methylergotaman-3',6',18-Trione Maleate
• Synonyms: 5'Alpha-Benzyl-12'-Hydroxy-2'-Methylergotaman-3',6',18-Trione Maleate
• Molecular Formula: C₃₇H₃₉N₅O₉
• Molecular Weight: 697.74
• CAS Registry Number: 61498-90-6
• EINECS: 262-822-8
• SMILES: [C@]56(O[C@@](NC(=O)[C@@H]1C=C2[C@H](N(C1)C)CC3=C[NH]C4=CC=CC2=C34)(C(=O)N5[C@H](C(=O)N7[C@H]6CCC7)CC8=CC=CC=C8)C)O.O=C(O)\C=C/C(=O)O
• InChI: 1S/C33H35N5O5.C4H4O4/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;5-3(6)1-2-4(7)8/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39);1-2H,(H,5,6)(H,7,8)/b;2-1-/t21-,25-,26+,27+,32-,33+;/m1./s1
• InChIKey: FODBCFCRBVHWSZ-UNMUSCHYSA-N