Ersilan
[CAS# 135556-19-3]

Identification

• Name: Ersilan
• Synonyms: Ergotaman-3',6',18-Trione, 9,10-Dihydro-12'-Hydroxy-2'-(1-Methylethyl)-5'-(Phenylmethyl)-, (5'Alpha,10Alpha)-, Mixt. With 3,7-Dihydro-7-(2-Hydroxyethyl)-1,3-Dimethyl-1H-Purine-2,6-Dione
• Molecular Formula: C₄₄H₅₃N₉O₈
• Molecular Weight: 835.96
• CAS Registry Number: 135556-19-3
• 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(C)C)O.C9=NC%10=C([N]9CCO)C(=O)N(C(=O)N%10C)C
• InChI: 1S/C35H41N5O5.C9H12N4O3/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;1-11-7-6(8(15)12(2)9(11)16)13(3-4-14)5-10-7/h4-7,9-12,18,20,23,25,27-29,36,44H,8,13-17,19H2,1-3H3,(H,37,41);5,14H,3-4H2,1-2H3/t23-,25-,27-,28+,29+,34-,35+;/m1./s1
• InChIKey: RROKCPYVHJKPQG-SPZWACKZSA-N

Properties

• Boiling point: 899.3°C at 760 mmHg (Cal.)
• Flash point: 497.7°C (Cal.)