Isofumigaclavine A
[CAS# 58800-19-4]

Identification

• Name: Isofumigaclavine A
• Synonyms: Ergolin-9-Ol, 6,8-Dimethyl-, Acetate (Ester), (8Beta,9Alpha)-; Isofumigaclavine A
• Molecular Formula: C₁₈H₂₂N₂O₂
• Molecular Weight: 298.38
• CAS Registry Number: 58800-19-4
• SMILES: [C@@H]14C([C@@H]([C@H](CN1C)C)OC(=O)C)C2=C3C(=CC=C2)[NH]C=C3C4
• InChI: 1S/C18H22N2O2/c1-10-9-20(3)15-7-12-8-19-14-6-4-5-13(16(12)14)17(15)18(10)22-11(2)21/h4-6,8,10,15,17-19H,7,9H2,1-3H3/t10-,15+,17?,18+/m0/s1
• InChIKey: GJSSYQDXZLZOLR-HQNFJNNYSA-N

Properties

• Density: 1.236g/cm³ (Cal.)
• Boiling point: 456.943°C at 760 mmHg (Cal.)
• Flash point: 230.151°C (Cal.)