[1-(4-hydroxyphenyl)-1-oxidanyl-2-(4-oxidanyl-4-phenyl-piperidin-1-yl)propyl] methanesulfonate trihydrate

Systemtic Name: [1-(4-hydroxyphenyl)-1-oxidanyl-2-(4-oxidanyl-4-phenyl-piperidin-1-yl)propyl] methanesulfonate trihydrate Openeye Name: [1-hydroxy-1-(4-hydroxyphenyl)-2-(4-hydroxy-4-phenyl-1-piperidyl)propyl] methanesulfonate trihydrate CAS Name: methanesulfonic acid [1-hydroxy-1-(4-hydroxyphenyl)-2-(4-hydroxy-4-phenyl-1-piperidinyl)propyl] ester trihydrate IUPAC Name: [1-hydroxy-1-(4-hydroxyphenyl)-2-(4-hydroxy-4-phenylpiperidin-1-yl)propyl] methanesulfonate trihydrate Traditional Name: methanesulfonic acid [1-hydroxy-1-(4-hydroxyphenyl)-2-(4-hydroxy-4-phenyl-piperidino)propyl] ester trihydrate Formula: C21H33NO9S MolecularWeight: 475.55302

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(C1=CC=C(C=C1)O)(O)OS(=O)(=O)C)N2CCC(CC2)(C3=CC=CC=C3)O.O.O.O

Isomeric SMILES

CC(C(C1=CC=C(C=C1)O)(O)OS(=O)(=O)C)N2CCC(CC2)(C3=CC=CC=C3)O.O.O.O

InChI

InChI=1S/C21H27NO6S.3H2O/c1-16(21(25,28-29(2,26)27)18-8-10-19(23)11-9-18)22-14-12-20(24,13-15-22)17-6-4-3-5-7-17;;;/h3-11,16,23-25H,12-15H2,1-2H3;3*1H2