12'-Hydroxy-2',5'alpha-Diisopropylergotaman-3',6',18-Trione Phosphate
[CAS# 6030-85-9]

Identification

• Name: 12'-Hydroxy-2',5'alpha-Diisopropylergotaman-3',6',18-Trione Phosphate
• Synonyms: 12'-Hydroxy-2',5'Alpha-Diisopropylergotaman-3',6',18-Trione Phosphate (1:1); 12'-Hydroxy-2',5'Alpha-Diisopropylergotaman-3',6',18-Trione Phosphate
• Molecular Formula: C₃₁H₄₀N₅O₈P
• Molecular Weight: 641.66
• CAS Registry Number: 6030-85-9
• EINECS: 259-861-8
• SMILES: [C@@]16(N(C([C@@](O1)(NC([C@@H]2C=C3[C@H](N(C2)C)CC4=C[NH]C5=CC=CC3=C45)=O)C(C)C)=O)[C@H](C(N7[C@H]6CCC7)=O)C(C)C)O[P](=O)(O)O
• InChI: 1S/C31H40N5O8P/c1-16(2)26-28(38)35-11-7-10-24(35)31(44-45(40,41)42)36(26)29(39)30(43-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19/h6,8-9,12,14,16-17,19,23-24,26,32H,7,10-11,13,15H2,1-5H3,(H,33,37)(H2,40,41,42)/t19-,23-,24+,26+,30-,31-/m1/s1
• InChIKey: GXOKSFRHRPMQAB-XPLOWLJCSA-N

Properties

• Density: 1.496g/cm³ (Cal.)