[2-acetyloxy-4-[2-(tert-butylamino)-1-oxidanyl-ethyl]phenyl] 4-methoxybenzoate; methanesulfonic acid

Systemtic Name: [2-acetyloxy-4-[2-(tert-butylamino)-1-oxidanyl-ethyl]phenyl] 4-methoxybenzoate; methanesulfonic acid Openeye Name: [2-acetoxy-4-[2-(tert-butylamino)-1-hydroxy-ethyl]phenyl] 4-methoxybenzoate; methanesulfonic acid CAS Name: methanesulfonic acid; 4-methoxybenzoic acid [2-acetyloxy-4-[2-(tert-butylamino)-1-hydroxyethyl]phenyl] ester IUPAC Name: [2-acetyloxy-4-[2-(tert-butylamino)-1-hydroxyethyl]phenyl] 4-methoxybenzoate; methanesulfonic acid Traditional Name: mesylic acid; 4-methoxybenzoic acid [2-acetoxy-4-[2-(tert-butylamino)-1-hydroxy-ethyl]phenyl] ester Formula: C23H31NO9S MolecularWeight: 497.55854

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(=O)OC1=C(C=CC(=C1)C(CNC(C)(C)C)O)OC(=O)C2=CC=C(C=C2)OC.CS(=O)(=O)O

Isomeric SMILES

CC(=O)OC1=C(C=CC(=C1)C(CNC(C)(C)C)O)OC(=O)C2=CC=C(C=C2)OC.CS(=O)(=O)O

InChI

InChI=1S/C22H27NO6.CH4O3S/c1-14(24)28-20-12-16(18(25)13-23-22(2,3)4)8-11-19(20)29-21(26)15-6-9-17(27-5)10-7-15;1-5(2,3)4/h6-12,18,23,25H,13H2,1-5H3;1H3,(H,2,3,4)