Metergotamine
[CAS# 22336-84-1]

Identification

• Name: Metergotamine
• Synonyms: 1-Methylergotamine; Metergotamina [Inn-Spanish]; Metergotamina [Spanish]
• Molecular Formula: C₃₄H₃₇N₅O₅
• Molecular Weight: 595.70
• CAS Registry Number: 22336-84-1
• SMILES: [C@]18(N([C@H](C(=O)N2[C@H]1CCC2)CC3=CC=CC=C3)C([C@@](NC([C@@H]7C=C6C4=CC=CC5=C4C(=C[N]5C)C[C@H]6N(C7)C)=O)(C)O8)=O)O
• InChI: 1S/C34H37N5O5/c1-33(32(42)39-27(15-20-9-5-4-6-10-20)31(41)38-14-8-13-28(38)34(39,43)44-33)35-30(40)22-16-24-23-11-7-12-25-29(23)21(18-36(25)2)17-26(24)37(3)19-22/h4-7,9-12,16,18,22,26-28,43H,8,13-15,17,19H2,1-3H3,(H,35,40)/t22-,26-,27+,28+,33-,34+/m1/s1
• InChIKey: SZUQJDJBJHBVBO-CTTKVJGISA-N

Properties

• Density: 1.481g/cm³ (Cal.)
• Boiling point: 909.129°C at 760 mmHg (Cal.)
• Flash point: 503.623°C (Cal.)