Vasobral
[CAS# 94423-99-1]

Identification

• Name: Vasobral
• Synonyms: Ergotaman-3',6',18-Trione, 9,10-Dihydro-12'-Hydroxy-2'-(1-Methylethyl)-5'-(2-Methylpropyl)-, (5'Alpha,10Alpha)-, Monomethanesulfonate (Salt), Mixt. With 3,7-Dihydro-1,3,7-Trimethyl-1H-Purine-2,6-Dione; Vasobral
• Molecular Formula: C₄₁H₅₇N₉O₁₀S
• Molecular Weight: 868.02
• CAS Registry Number: 94423-99-1
• 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)CC(C)C)C(C)C)O.C[S](=O)(=O)O.C8=NC9=C([N]8C)C(=O)N(C(=O)N9C)C
• InChI: 1S/C32H43N5O5.C8H10N4O2.CH4O3S/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20;1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;1-5(2,3)4/h6,8-9,15,17-18,20,22,24-26,33,41H,7,
• InChIKey: JFIJAEATHBKABG-USBIIVCSSA-N

Properties

• Boiling point: 848.7°C at 760 mmHg (Cal.)
• Flash point: 467.1°C (Cal.)