12'-Hydroxy-5'alpha-Isobutyl-2'-Isopropylergotaman-3',6',18-Trione Phosphate
[CAS# 6045-63-2]

Identification

• Name: 12'-Hydroxy-5'alpha-Isobutyl-2'-Isopropylergotaman-3',6',18-Trione Phosphate
• Molecular Formula: C₃₂H₄₄N₅O₉P
• Molecular Weight: 673.70
• CAS Registry Number: 6045-63-2
• EINECS: 227-939-0
• SMILES: [C@]56(O[C@@](NC(=O)[C@@H]1C=C2[C@H](N(C1)C)CC3=C[NH]C4=CC=CC2=C34)(C(=O)N5[C@@H](C(=O)N7[C@H]6CCC7)CC(C)C)C(C)C)O.O=[P](O)(O)O
• InChI: 1S/C32H41N5O5.H3O4P/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20;1-5(2,3)4/h6,8-9,13,15,17-18,20,24-26,33,41H,7,10-12,14,16H2,1-5H3,(H,34,38);(H3,1,2,3,4)/t20-,24-,25-,26+,31-,32+;/m1./s1
• InChIKey: PFQLMECPCIPLLO-MWGFOZFTSA-N

Properties

• Boiling point: 861.7°C at 760 mmHg (Cal.)
• Flash point: 475°C (Cal.)