Iskedyl
[CAS# 96743-85-0]

Identification

• Name: Iskedyl
• Synonyms: Oxayohimban-16-Carboxylic Acid, 16,17-Didehydro-19-Methyl-, Methyl Ester, (19Alpha)-, Mixt. With (5'Alpha,10Alpha)-9,10-Dihydro-12'-Hydroxy-2'-(1-Methylethyl)-5'-(Phenylmethyl)Ergotaman-3',6',18-Trione; Pf 50
• Molecular Formula: C₅₆H₆₅N₇O₈
• Molecular Weight: 964.17
• CAS Registry Number: 96743-85-0
• SMILES: [C@]56(O[C@@](NC(=O)[C@@H]1C[C@H]2[C@H](N(C1)C)CC3=C[NH]C4=CC=CC2=C34)(C(=O)N5[C@H](C(=O)N7[C@H]6CCC7)CC8=CC=CC=C8)C(C)C)O.[C@@H]9%13[C@H](CN%12[C@@H](C9)C%11=C(C%10=CC=CC=C%10[NH]%11)CC%12)[C@@H](OC=C%13C(OC)=O)C
• InChI: 1S/C35H41N5O5.C21H24N2O3/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34;1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)
• InChIKey: XURQZIBTFJHPOR-QJPWSZLZSA-N

Properties

• Boiling point: 899.3°C at 760 mmHg (Cal.)
• Flash point: 497.7°C (Cal.)