Migril
[CAS# 86498-65-9]

Identification

• Name: Migril
• Synonyms: Ergotaman-3',6',18-trione, 12'-hydroxy-2'methyl-5'-(phenylmethyl)-, (5'α)-, (R-(R*,R*))-2,3-dihydroxybutanedioate (2:1) (salt), mixt. with 3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione and 1-(diphenylmethyl)-4-methylpiperazine monohydrochloride; Migral
• Molecular Formula: C₉₆H₁₀₉ClN₁₆O₁₈
• Molecular Weight: 1810.44
• CAS Registry Number: 86498-65-9
• SMILES: O=C6N1CCC[C@H]1[C@]8(O)O[C@@](NC(=O)[C@@H]5/C=C4/c2cccc3c2c(cn3)C[C@H]4N(C)C5)(C(=O)N8[C@H]6Cc7ccccc7)C.O=C3N1CCC[C@H]1[C@]2(O)O[C@](C(=O)N2[C@H]3Cc4ccccc4)(NC(=O)[C@@H]8/C=C7/c5cccc6c5c(cn6)C[C@H]7N(C)C8)C.Cl.O=C(O)[C@H](O)[C@@H](O)C(=O)O.O=C2N(c1ncn(c1C(=O)N2C)C)C.c1ccccc1C(N2CCN(CC2)C)c3ccccc3
• InChI: 1S/2C33H35N5O5.C18H22N2.C8H10N4O2.C4H6O6.ClH/c2*1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32;1-19-12-14-20(15-13-19)18(16-8-4-2-5-9-16)17-10-6-3-7-11-17;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;/h2*3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39);2-11,18H,12-15H2,1H3;4H,1-3H3;1-2,5-6H,(H,7,8)(H,9,10);1H/t2*21-,25-,26+,27+,32-,33+;;;1-,2-;/m11..1./s1
• InChIKey: BYJYIKWMABSTKJ-ZNYNAASMSA-N

Properties

• Boiling point: 914.5°C at 760 mmHg (Cal.)
• Flash point: 506.9°C (Cal.)