Ergocornine Methanesulphonate
[CAS# 2207-69-4]

Identification

• Name: Ergocornine Methanesulphonate
• Synonyms: Ergotaman-3',6',18-Trione, 12'-Hydroxy-2',5'-Bis(1-Methylethyl)-, (5'-Alpha)-, Methanesulfonate (Salt); 12'-Hydroxy-2',5'Alpha-Diisopropylergotaman-3',6',18-Trione Monomethanesulphonate
• Molecular Formula: C₃₂H₄₃N₅O₈S
• Molecular Weight: 657.78
• CAS Registry Number: 2207-69-4 (2706-67-4)
• EINECS: 220-296-7
• 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)C(C)C)C(C)C)O.C[S](=O)(=O)O
• InChI: 1S/C31H39N5O5.CH4O3S/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;1-5(2,3)4/h6,8-9,12,14,16-17,19,23-24,26,32,40H,7,10-11,13,15H2,1-5H3,(H,33,37);1H3,(H,2,3,4)/t19-,23-,24+,26-,30-,31+;/m1./s1
• InChIKey: JSSWJSBXBKEBMS-JDFJKJGNSA-N

Properties

• Boiling point: 858.3°C at 760 mmHg (Cal.)
• Flash point: 472.9°C (Cal.)