Ergtoxin
[CAS# 8006-25-5]

Identification

• Name: Ergtoxin
• Synonyms: Ergotoxin
• Molecular Formula: C₂₈H₃₃N₅O₅
• Molecular Weight: 519.60
• CAS Registry Number: 8006-25-5
• SMILES: [C@]7(C(C)C)(NC(=O)[C@H]4CN(C)[C@@H]3CC1=C[NH]C2=C1C(=CC=C2)C3=C4)O[C@@]6(O)[C@@H]5CCCN5C(=O)CN6C7=O
• InChI: 1S/C28H33N5O5/c1-15(2)27(26(36)33-14-23(34)32-9-5-8-22(32)28(33,37)38-27)30-25(35)17-10-19-18-6-4-7-20-24(18)16(12-29-20)11-21(19)31(3)13-17/h4,6-7,10,12,15,17,21-22,29,37H,5,8-9,11,13-14H2,1-3H3,(H,30,35)/t17-,21-,22+,27-,28+/m1/s1
• InChIKey: XLMJRFCCCWFQRE-SJRQCXNHSA-N

Properties

• Density: 1.479g/cm³ (Cal.)
• Boiling point: 865.203°C at 760 mmHg (Cal.)
• Flash point: 477.058°C (Cal.)