[3-[2-(tert-butylamino)-1-oxidanyl-ethyl]-5-(4-phenylmethoxyphenyl)carbonyloxy-phenyl] 4-phenylmethoxybenzoate sulfate

Systemtic Name: [3-[2-(tert-butylamino)-1-oxidanyl-ethyl]-5-(4-phenylmethoxyphenyl)carbonyloxy-phenyl] 4-phenylmethoxybenzoate sulfate Openeye Name: [3-(4-benzyloxybenzoyl)oxy-5-[2-(tert-butylamino)-1-hydroxy-ethyl]phenyl] 4-benzyloxybenzoate sulfate CAS Name: 4-phenylmethoxybenzoic acid [3-[2-(tert-butylamino)-1-hydroxyethyl]-5-[oxo-(4-phenylmethoxyphenyl)methoxy]phenyl] ester sulfate IUPAC Name: [3-[2-(tert-butylamino)-1-hydroxyethyl]-5-(4-phenylmethoxybenzoyl)oxyphenyl] 4-phenylmethoxybenzoate sulfate Traditional Name: 4-benzoxybenzoic acid [3-(4-benzoxybenzoyl)oxy-5-[2-(tert-butylamino)-1-hydroxy-ethyl]phenyl] ester sulfate Formula: C40H39NO11S-2 MolecularWeight: 741.80276

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)NCC(C1=CC(=CC(=C1)OC(=O)C2=CC=C(C=C2)OCC3=CC=CC=C3)OC(=O)C4=CC=C(C=C4)OCC5=CC=CC=C5)O.[O-]S(=O)(=O)[O-]

Isomeric SMILES

CC(C)(C)NCC(C1=CC(=CC(=C1)OC(=O)C2=CC=C(C=C2)OCC3=CC=CC=C3)OC(=O)C4=CC=C(C=C4)OCC5=CC=CC=C5)O.[O-]S(=O)(=O)[O-]

InChI

InChI=1S/C40H39NO7.H2O4S/c1-40(2,3)41-25-37(42)32-22-35(47-38(43)30-14-18-33(19-15-30)45-26-28-10-6-4-7-11-28)24-36(23-32)48-39(44)31-16-20-34(21-17-31)46-27-29-12-8-5-9-13-29;1-5(2,3)4/h4-24,37,41-42H,25-27H2,1-3H3;(H2,1,2,3,4)/p-2