Ergotaminine
[CAS# 639-81-6]

Identification

• Name: Ergotaminine
• Synonyms: Isoergotamine
• Molecular Formula: C₃₃H₃₅N₅O₅
• Molecular Weight: 581.67
• CAS Registry Number: 639-81-6
• SMILES: [C@]56(O[C@@](NC(=O)[C@H]1C=C3[C@H](N(C1)C)CC2=C[NH]C4=C2C3=CC=C4)(C(=O)N5[C@H](C(=O)N7[C@H]6CCC7)CC8=CC=CC=C8)C)O
• InChI: 1S/C33H35N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39)/t21-,25+,26-,27-,32+,33-/m0/s1
• InChIKey: XCGSFFUVFURLIX-BRMNWJGKSA-N

Properties

• Density: 1.478g/cm³ (Cal.)
• Boiling point: 914.485°C at 760 mmHg (Cal.)
• Flash point: 506.862°C (Cal.)