2'-Ethyl-12'-Hydroxy-5'alpha-(2-Methylpropyl)Ergotaman-3',6',18-Trione
[CAS# 29475-05-6]

Identification

• Name: 2'-Ethyl-12'-Hydroxy-5'alpha-(2-Methylpropyl)Ergotaman-3',6',18-Trione
• Synonyms: Ergoptine; Ergotaman-3',6',18-Trione, 2'-Ethyl-12'-Hydroxy-5'-(2-Methylpropyl)-, (5'-Alpha)- (9Ci); Alpha-Ergoptine
• Molecular Formula: C₃₁H₃₉N₅O₅
• Molecular Weight: 561.68
• CAS Registry Number: 29475-05-6
• SMILES: [C@@H]17C(=C[C@H](CN1C)C(N[C@]4(C(N3[C@@H](C(N2CCC[C@H]2[C@@]3(O4)O)=O)CC(C)C)=O)CC)=O)C5=C6C(=CC=C5)[NH]C=C6C7
• InChI: 1S/C31H39N5O5/c1-5-30(29(39)36-24(12-17(2)3)28(38)35-11-7-10-25(35)31(36,40)41-30)33-27(37)19-13-21-20-8-6-9-22-26(20)18(15-32-22)14-23(21)34(4)16-19/h6,8-9,13,15,17,19,23-25,32,40H,5,7,10-12,14,16H2,1-4H3,(H,33,37)/t19-,23-,24-,25+,30-,31+/m1/s1
• InChIKey: JFRCRHHCXKEHBW-YKAZNSBZSA-N

Properties

• Density: 1.404g/cm³ (Cal.)
• Boiling point: 864.119°C at 760 mmHg (Cal.)
• Flash point: 476.402°C (Cal.)