(5'alpha,8alpha)-12'-Hydroxy-2'-Methyl-5'-(Phenylmethyl)-Ergotaman-3',6',18-Trione Monomethanesulfonate (Salt)
[CAS# 74137-68-1]

Identification

• Name: (5'alpha,8alpha)-12'-Hydroxy-2'-Methyl-5'-(Phenylmethyl)-Ergotaman-3',6',18-Trione Monomethanesulfonate (Salt)
• Synonyms: Ergotaminine Methanesulfonate
• Molecular Formula: C₃₄H₃₉N₅O₈S
• Molecular Weight: 677.77
• CAS Registry Number: 74137-68-1
• 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.C[S](=O)(=O)O
• InChI: 1S/C33H35N5O5.CH4O3S/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;1-5(2,3)4/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39);1H3,(H,2,3,4)/t21-,25+,26+,27+,32-,33+;/m1./s1
• InChIKey: BTLDVNBXSZELNL-VIOHXRIZSA-N

Properties

• Boiling point: 914.5°C at 760 mmHg (Cal.)
• Flash point: 506.9°C (Cal.)