[(4S)-3-(benzotrioxol-5-ylmethyl)-3-methyl-3-azoniabicyclo[2.2.1]heptan-7-yl] 2-cycloheptyl-2-oxidanyl-2-phenyl-ethanoate

Systemtic Name: [(4S)-3-(benzotrioxol-5-ylmethyl)-3-methyl-3-azoniabicyclo[2.2.1]heptan-7-yl] 2-cycloheptyl-2-oxidanyl-2-phenyl-ethanoate Openeye Name: [(4S)-3-(benzotrioxol-5-ylmethyl)-3-methyl-3-azoniabicyclo[2.2.1]heptan-7-yl] 2-cycloheptyl-2-hydroxy-2-phenyl-acetate CAS Name: 2-cycloheptyl-2-hydroxy-2-phenylacetic acid [(4S)-3-(5-benzotrioxolylmethyl)-3-methyl-3-azoniabicyclo[2.2.1]heptan-7-yl] ester IUPAC Name: [(4S)-3-(benzotrioxol-5-ylmethyl)-3-methyl-3-azoniabicyclo[2.2.1]heptan-7-yl] 2-cycloheptyl-2-hydroxy-2-phenylacetate Traditional Name: 2-cycloheptyl-2-hydroxy-2-phenyl-acetic acid [(4S)-3-(benzotrioxol-5-ylmethyl)-3-methyl-3-azoniabicyclo[2.2.1]heptan-7-yl] ester Formula: C29H36NO6+ MolecularWeight: 494.59924

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1(CC2CCC1C2OC(=O)C(C3CCCCCC3)(C4=CC=CC=C4)O)CC5=CC6=C(C=C5)OOO6

Isomeric SMILES

C[N+]1(CC2CC[C@H]1C2OC(=O)C(C3CCCCCC3)(C4=CC=CC=C4)O)CC5=CC6=C(C=C5)OOO6

InChI

InChI=1S/C29H36NO6/c1-30(18-20-13-16-25-26(17-20)35-36-34-25)19-21-14-15-24(30)27(21)33-28(31)29(32,23-11-7-4-8-12-23)22-9-5-2-3-6-10-22/h4,7-8,11-13,16-17,21-22,24,27,32H,2-3,5-6,9-10,14-15,18-19H2,1H3/q+1/t21?,24-,27?,29?,30?/m0/s1