Dihydergot plus
[CAS# 81643-69-8]

Identification

• Name: Dihydergot plus
• Synonyms: Ergotaman-3',6',18-Trione, 9,10-Dihydro-12'-Hydroxy-2'-Methyl-5'-(Phenylmethyl)-, (5'Alpha,10Alpha)-, Monomethanesulfonate (Salt), Mixt. With (R)-Alpha-((Ethylmethylamino)Methyl)-3-Hydroxybenzenemethanol
• Molecular Formula: C₄₅H₅₈N₆O₁₀S
• Molecular Weight: 875.05
• CAS Registry Number: 81643-69-8
• SMILES: [C@]56(O[C@@](NC(=O)[C@@H]1C[C@H]2[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@@H](O)(C9=CC=CC(=C9)O)CN(CC)C.C[S](=O)(=O)O
• InChI: 1S/C33H37N5O5.C11H17NO2.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;1-3-12(2)8-11(14)9-5-4-6-10(13)7-9;1-5(2,3)4/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39);4-7,11,13-14H,3,8H2,1-2H3;1H3,(H,2,3,4)/t21-,23-,25-,26+,27+,32-,33+;11-;/m10./s1
• InChIKey: XNUFRHJXPHDYMK-HNJCMJCCSA-N

Properties

• Boiling point: 899.5°C at 760 mmHg (Cal.)
• Flash point: 497.8°C (Cal.)