12'-Hydroxy-2'-Methyl-5'alpha-[(S)-1-Methylpropyl]Ergotaman-3',6',18-Trione
[CAS# 60192-59-8]

Identification

• Name: 12'-Hydroxy-2'-Methyl-5'alpha-[(S)-1-Methylpropyl]Ergotaman-3',6',18-Trione
• Synonyms: Beta-Ergosine
• Molecular Formula: C₃₀H₃₇N₅O₅
• Molecular Weight: 547.65
• CAS Registry Number: 60192-59-8
• 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)[C@H](CC)C)=O)C)=O)C5=C6C(=CC=C5)[NH]C=C6C7
• InChI: 1S/C30H37N5O5/c1-5-16(2)25-27(37)34-11-7-10-23(34)30(39)35(25)28(38)29(3,40-30)32-26(36)18-12-20-19-8-6-9-21-24(19)17(14-31-21)13-22(20)33(4)15-18/h6,8-9,12,14,16,18,22-23,25,31,39H,5,7,10-11,13,15H2,1-4H3,(H,32,36)/t16-,18+,22+,23-,25+,29+,30-/m0/s1
• InChIKey: KJILSMAJKRVRFV-PDHGYQSGSA-N

Properties

• Density: 1.426g/cm³ (Cal.)
• Boiling point: 861.082°C at 760 mmHg (Cal.)
• Flash point: 474.565°C (Cal.)