[2-(1-adamantyl)-2-oxidanylidene-ethyl] 5-(azepan-1-ylsulfonyl)-2-methoxy-benzoate

Systemtic Name: [2-(1-adamantyl)-2-oxidanylidene-ethyl] 5-(azepan-1-ylsulfonyl)-2-methoxy-benzoate Openeye Name: [2-(1-adamantyl)-2-oxo-ethyl] 5-(azepan-1-ylsulfonyl)-2-methoxy-benzoate CAS Name: 5-(1-azepanylsulfonyl)-2-methoxybenzoic acid [2-(1-adamantyl)-2-oxoethyl] ester IUPAC Name: [2-(1-adamantyl)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate Traditional Name: 5-(azepan-1-ylsulfonyl)-2-methoxy-benzoic acid [2-(1-adamantyl)-2-keto-ethyl] ester Formula: C26H35NO6S MolecularWeight: 489.6242

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)S(=O)(=O)N2CCCCCC2)C(=O)OCC(=O)C34CC5CC(C3)CC(C5)C4

Isomeric SMILES

COC1=C(C=C(C=C1)S(=O)(=O)N2CCCCCC2)C(=O)OCC(=O)C34CC5CC(C3)CC(C5)C4

InChI

InChI=1S/C26H35NO6S/c1-32-23-7-6-21(34(30,31)27-8-4-2-3-5-9-27)13-22(23)25(29)33-17-24(28)26-14-18-10-19(15-26)12-20(11-18)16-26/h6-7,13,18-20H,2-5,8-12,14-17H2,1H3