Ergocristine Methanesulfonate
[CAS# 57206-85-6]

Identification

• Name: Ergocristine Methanesulfonate
• Synonyms: Ergocristine Monomethanesulfonate; Ergotaman-3',6',18-Trione, 12'-Hydroxy-2'-(1-Methylethyl)-5'-(Phenylmethyl)-, (5'-Alpha)-, Monomethanesulfonate (Salt)
• Molecular Formula: C₃₆H₄₃N₅O₈S
• Molecular Weight: 705.82
• CAS Registry Number: 57206-85-6
• 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(C)C)O.C[S](=O)(=O)O
• InChI: 1S/C35H39N5O5.CH4O3S/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34;1-5(2,3)4/h4-7,9-12,16,18,20,23,27-29,36,44H,8,13-15,17,19H2,1-3H3,(H,37,41);1H3,(H,2,3,4)/t23-,27-,28-,29+,34-,35+;/m1./s1
• InChIKey: WECZKEGDCUZFPL-BCOWQPNKSA-N

Properties

• Boiling point: 912.8°C at 760 mmHg (Cal.)
• Flash point: 505.8°C (Cal.)