Cafergot
[CAS# 69063-86-1]

Identification

• Name: Cafergot
• Synonyms: Cafergamine; Ergotaman-3',6',18-Trione, 12'-Hydroxy-2'-Methyl-5'-(Phenylmethyl)-, (5'-Alpha)-, (R-(R*,R*))-2,3-Dihydroxybutanedioate (2:1) (Salt), Mixt. With 3,7-Dihydro-1,3,7-Trimethyl-1H-Purine-2,6-Dione
• Molecular Formula: C₄₅H₅₁N₉O₁₂
• Molecular Weight: 909.95
• CAS Registry Number: 69063-86-1
• SMILES: [C@@]1(OC2N(C1=O)[C@H](C(=O)N3C2CCC3)CC4=CC=CC=C4)(NC(=O)[C@@H]5C=C6[C@H](N(C5)C)CC7=C[NH]C8=CC=CC6=C78)C.[C@H](O)([C@H](O)C(=O)O)C(=O)O.C9=NC%10=C([N]9C)C(=O)N(C(=O)N%10C)C
• InChI: 1S/C33H35N5O4.C8H10N4O2.C4H6O6/c1-33(32(41)38-27(14-19-8-4-3-5-9-19)30(40)37-13-7-12-25(37)31(38)42-33)35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-26(23)36(2)18-21;1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;5-1(3(7)8)2(6)4(9)10/h3-6,8-11,15,17,21,25-27,31,34H,7,12-14,16,18H2,1-2H3,(H,35,39);4H,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/t21-,25?,26-,27+,31?,33-;;1-,2-/m1.0/s1
• InChIKey: DNYHHPGATRPVJR-HKVNKYADSA-N

Properties

• Boiling point: 882.6°C at 760 mmHg (Cal.)
• Flash point: 487.6°C (Cal.)