estramustine sodium phosphate

Properties Image MNX_ID MNXM155806 reference chebi:31562 formula C23H30Cl2NNa2O6P global charge 0 mol weight 564.354 InChIKey IIUMCNJTGSMNRO-VVSKJQCTSA-L InChI InChI=1S/C23H32Cl2NO6P.2Na/c1-23-9-8-18-17-5-3-16(31-22(27)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)32-33(28,29)30;;/h3,5,14,18-21H,2,4,6-13H2,1H3,(H2,28,29,30);;/q;2*+1/p-2/t18-,19-,20+,21+,23+;;/m1../s1 SMILES C[C@]12CC[C@@H]3C4=C(C=C(OC(=O)N(CCCl)CCCl)C=C4)CC[C@H]3[C@@H]1CC[C@@H]2OP(=O)([O-])[O-].[Na+].[Na+] MNX internals InChI (mnx) InChI=1/C23H32Cl2NO6P.2Na/c1-23-9-8-18-17-5-3-16(31-22(27)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)32-33(28,29)30;;/h3,5,14,18-21H,2,4,6-13H2,1H3,(H2,28,29,30);;/q;2*+1/t18-,19-,20+,21+,23+;;/m1../s1 SMILES (mnx) [CH3:1][C@:23]12[CH2:9][CH2:8][C@@H:18]3[C:17]4=[CH:5][CH:3]=[C:16]([O:31][C:22]([N:26]([CH2:12][CH2:10][Cl:24])[CH2:13][CH2:11][Cl:25])=[O:27])[CH:14]=[C:15]4[CH2:2][CH2:4][C@H:19]3[C@@H:20]1[CH2:6][CH2:7][C@@H:21]2[O:32][P:33]([OH:28])([OH:29])=[O:30].[Na+:34].[Na+:35]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 0 in models (compartimentalized) 0