[2-(1-adamantyl)-2-oxidanylidene-ethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate

Systemtic Name: [2-(1-adamantyl)-2-oxidanylidene-ethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate Openeye Name: [2-(1-adamantyl)-2-oxo-ethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate CAS Name: 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoic acid [2-(1-adamantyl)-2-oxoethyl] ester IUPAC Name: [2-(1-adamantyl)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate Traditional Name: 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoic acid [2-(1-adamantyl)-2-keto-ethyl] ester Formula: C28H31NO5S MolecularWeight: 493.61444

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC2=CC=CC=C21)S(=O)(=O)C3=CC=CC(=C3)C(=O)OCC(=O)C45CC6CC(C4)CC(C6)C5

Isomeric SMILES

C1CN(CC2=CC=CC=C21)S(=O)(=O)C3=CC=CC(=C3)C(=O)OCC(=O)C45CC6CC(C4)CC(C6)C5

InChI

InChI=1S/C28H31NO5S/c30-26(28-14-19-10-20(15-28)12-21(11-19)16-28)18-34-27(31)23-6-3-7-25(13-23)35(32,33)29-9-8-22-4-1-2-5-24(22)17-29/h1-7,13,19-21H,8-12,14-18H2