5alpha-Benzyl-12-Hydroxy-2-Isopropylergotaman-3,6,18-Trione Phosphate
[CAS# 6424-36-8]

Identification

• Name: 5alpha-Benzyl-12-Hydroxy-2-Isopropylergotaman-3,6,18-Trione Phosphate
• Molecular Formula: C₃₅H₄₀N₅O₈P
• Molecular Weight: 689.70
• CAS Registry Number: 6424-36-8
• EINECS: 229-182-1
• 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)CC8=CC=CC=C8)O[P](=O)(O)O
• InChI: 1S/C35H40N5O8P/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(40,47-34)48-49(44,45)46/h4-7,9-12,16,18,20,23,27-29,36H,8,13-15,17,19H2,1-3H3,(H,37,41)(H2,44,45,46)/t23-,27-,28+,29+,34-,35-/m1/s1
• InChIKey: VBYMIAXBCHCLFN-MCJDBSIWSA-N

Properties

• Density: 1.518g/cm³ (Cal.)