5alpha-Benzyl-12-Hydroxy-2-Isopropylergotaman-3,6,18-Trione Methanesulphonate
[CAS# 57884-92-1]

Identification

• Name: 5alpha-Benzyl-12-Hydroxy-2-Isopropylergotaman-3,6,18-Trione Methanesulphonate
• Molecular Formula: C₃₆H₄₁N₅O₇S
• Molecular Weight: 687.81
• CAS Registry Number: 57884-92-1
• EINECS: 261-004-8
• SMILES: [C@@]16(N(C([C@@](O1)(NC([C@@H]2C=C3[C@H](N(C2)C)CC4=C[NH]C5=CC=CC3=C45)=O)C(C)C)=O)[C@H](C(N7[C@H]6CCC7)=O)CC8=CC=CC=C8)O[S](=O)(=O)C
• InChI: 1S/C36H41N5O7S/c1-21(2)35(38-32(42)24-17-26-25-12-8-13-27-31(25)23(19-37-27)18-28(26)39(3)20-24)34(44)41-29(16-22-10-6-5-7-11-22)33(43)40-15-9-14-30(40)36(41,47-35)48-49(4,45)46/h5-8,10-13,17,19,21,24,28-30,37H,9,14-16,18,20H2,1-4H3,(H,38,42)/t24-,28-,29+,30+,35-,36-/m1/s1
• InChIKey: YRKWSSXMKLNVEE-SSWNWBEGSA-N

Properties

• Density: 1.465g/cm³ (Cal.)
• Boiling point: 978.171°C at 760 mmHg (Cal.)
• Flash point: 545.378°C (Cal.)