[(3R,5S)-5-(5-oxidanylnonan-5-yl)-1-(phenylmethyl)pyrrolidin-3-yl] 4-methylbenzenesulfonate

Systemtic Name: [(3R,5S)-5-(5-oxidanylnonan-5-yl)-1-(phenylmethyl)pyrrolidin-3-yl] 4-methylbenzenesulfonate Openeye Name: [(3R,5S)-1-benzyl-5-(1-butyl-1-hydroxy-pentyl)pyrrolidin-3-yl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [(3R,5S)-5-(5-hydroxynonan-5-yl)-1-(phenylmethyl)-3-pyrrolidinyl] ester IUPAC Name: [(3R,5S)-1-benzyl-5-(5-hydroxynonan-5-yl)pyrrolidin-3-yl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [(3R,5S)-1-benzyl-5-(1-butyl-1-hydroxy-pentyl)pyrrolidin-3-yl] ester Formula: C27H39NO4S MolecularWeight: 473.66786

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(CCCC)(C1CC(CN1CC2=CC=CC=C2)OS(=O)(=O)C3=CC=C(C=C3)C)O

Isomeric SMILES

CCCCC(CCCC)([C@@H]1C[C@H](CN1CC2=CC=CC=C2)OS(=O)(=O)C3=CC=C(C=C3)C)O

InChI

InChI=1S/C27H39NO4S/c1-4-6-17-27(29,18-7-5-2)26-19-24(21-28(26)20-23-11-9-8-10-12-23)32-33(30,31)25-15-13-22(3)14-16-25/h8-16,24,26,29H,4-7,17-21H2,1-3H3/t24-,26+/m1/s1