Analyte Name

Estramustine phosphate sodium Dimer

Molecular Formula

C46 H60 Cl4 N2 O11 P22

Molecular Weight

1066.72

SMILES

O=P(OP(O[C@H]1CC[C@@]2([H])[C@]1(C)CC[C@]3([H])[C@]2([H])CCC4=C3C=CC(OC(N(CCCl)CCCl)=O)=C4)([O-])=O)([O-])O[C@H]5CC[C@@]6([H])[C@]7([H])CCC8=CC(OC(N(CCCl)CCCl)=O)=CC=C8[C@@]7([H])CC[C@@]65C.[Na+].[Na+]

InChI

InChI=1S/C46H62Cl4N2O11P2.2Na/c1-45-17-15-35-33-9-5-31(59-43(53)51(23-19-47)24-20-48)27-29(33)3-7-37(35)39(45)11-13-41(45)61-64(55,56)63-65(57,58)62-42-14-12-40-38-8-4-30-28-32(60-44(54)52(25-21-49)26-22-50)6-10-34(30)36(38)16-18-46(40,42)2;;/h5-6,9-10,27-28,35-42H,3-4,7-8,11-26H2,1-2H3,(H,55,56)(H,57,58);;/q;2*+1/p-2/t35-,36+,37-,38+,39+,40-,41-,42-,45-,46-;;/m0../s1

Country of Origin

CANADA

Product Format

Neat