Ergovaline
[CAS# 2873-38-3]

Identification

• Name: Ergovaline
• Synonyms: Ergotaman-3',6',18-Trione, 12'-Hydroxy-2'-Methyl-5'-(1-Methylethyl)-, (5'Alpha)-; Ergovaline
• Molecular Formula: C₂₉H₃₅N₅O₅
• Molecular Weight: 533.63
• CAS Registry Number: 2873-38-3
• SMILES: [C@@]16(N(C(=O)[C@@](O1)(NC([C@@H]5C=C4C2=C3C(=CC=C2)[NH]C=C3C[C@H]4N(C5)C)=O)C)[C@@H](C(C)C)C(N7[C@H]6CCC7)=O)O
• InChI: 1S/C29H35N5O5/c1-15(2)24-26(36)33-10-6-9-22(33)29(38)34(24)27(37)28(3,39-29)31-25(35)17-11-19-18-7-5-8-20-23(18)16(13-30-20)12-21(19)32(4)14-17/h5,7-8,11,13,15,17,21-22,24,30,38H,6,9-10,12,14H2,1-4H3,(H,31,35)/t17-,21-,22+,24+,28-,29+/m1/s1
• InChIKey: BGHDUTQZGWOQIA-VQSKNWBGSA-N

Properties

• Density: 1.45g/cm³ (Cal.)
• Boiling point: 859.143°C at 760 mmHg (Cal.)
• Flash point: 473.393°C (Cal.)