TOP-53 dihydrochloride

The TOP-53 dihydrochloride with the CAS number 147238-98-0 is also called Furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one,9-[2-[[2-(dimethylamino)ethyl]methylamino]ethyl]-5,8,8a,9-tetrahydro-5-(4-hydroxy-3,5-dimethoxyphenyl)-,dihydrochloride, [5R-(5a,5ab,8aa,9b)]- (9CI). The IUPAC name is (5R,5aR,8aR,9S)-9-[2-[2-dimethylaminoethyl(methyl)amino]ethyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one dihydrochloride. Its molecular formula is C₂₈H₃₆N₂O₇^.2(HCl).

Properties of the TOP-53 dihydrochloride computed from structure: (1)H-Bond Donor: 3; (2)H-Bond Acceptor: 9; (3)Rotatable Bond Count: 9; (4)Tautomer Count: 4; (5)Exact Mass: 584.205607; (6)MonoIsotopic Mass: 584.205607; (7)Topological Polar Surface Area: 89.9; (8)Heavy Atom Count: 39; (9)Formal Charge: 0; (10)Complexity: 770; (11)Isotope Atom Count 0; (12)Defined Atom StereoCenter Count: 4; (13)Undefined Atom StereoCenter Count: 0; (14)Defined Bond StereoCenter Count: 0; (15)Undefined Bond StereoCenter Count: 0; (16)Covalently-Bonded Unit Count: 3.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CN(C)CCN(C)CCC1C2COC(=O)C2C(C3=CC4=C(C=C13)OCO4)C5=CC(=C(C(=C5)OC)O)OC.Cl.Cl
(2)InChI: InChI=1S/C28H36N2O7.2ClH/c1-29(2)8-9-30(3)7-6-17-18-12-21-22(37-15-36-21)13-19(18)25(26-20(17)14-35-28(26)32)16-10-23(33-4)27(31)24(11-16)34-5;;/h10-13,17,20,25-26,31H,6-9,14-15H2,1-5H3;2*1H/t17-,20-,25-,26+;;/m1../s1
(3)InChIKey: AOGFGBUUQUKBHV-LICKGGAWSA-N