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

Systemtic Name: [(1S,2S)-1-(4-hydroxyphenyl)-2-(4-oxidanyl-4-phenyl-piperidin-1-yl)propyl] methanesulfonate trihydrate Openeye Name: [(1S,2S)-1-(4-hydroxyphenyl)-2-(4-hydroxy-4-phenyl-1-piperidyl)propyl] methanesulfonate trihydrate CAS Name: methanesulfonic acid [(1S,2S)-1-(4-hydroxyphenyl)-2-(4-hydroxy-4-phenyl-1-piperidinyl)propyl] ester trihydrate IUPAC Name: [(1S,2S)-1-(4-hydroxyphenyl)-2-(4-hydroxy-4-phenylpiperidin-1-yl)propyl] methanesulfonate trihydrate Traditional Name: methanesulfonic acid [(1S,2S)-1-(4-hydroxyphenyl)-2-(4-hydroxy-4-phenyl-piperidino)propyl] ester trihydrate Formula: C21H33NO8S MolecularWeight: 459.55362

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

C[C@@H]([C@H](C1=CC=C(C=C1)O)OS(=O)(=O)C)N2CCC(CC2)(C3=CC=CC=C3)O.O.O.O

InChI

InChI=1S/C21H27NO5S.3H2O/c1-16(20(27-28(2,25)26)17-8-10-19(23)11-9-17)22-14-12-21(24,13-15-22)18-6-4-3-5-7-18;;;/h3-11,16,20,23-24H,12-15H2,1-2H3;3*1H2/t16-,20+;;;/m0.../s1