2-[(3S)-3-(3,4-dimethoxyphenyl)-1-(2-methoxyphenyl)carbonyl-azepan-3-yl]ethyl methanesulfonate

Systemtic Name: 2-[(3S)-3-(3,4-dimethoxyphenyl)-1-(2-methoxyphenyl)carbonyl-azepan-3-yl]ethyl methanesulfonate Openeye Name: 2-[(3S)-3-(3,4-dimethoxyphenyl)-1-(2-methoxybenzoyl)azepan-3-yl]ethyl methanesulfonate CAS Name: methanesulfonic acid 2-[(3S)-3-(3,4-dimethoxyphenyl)-1-[(2-methoxyphenyl)-oxomethyl]-3-azepanyl]ethyl ester IUPAC Name: 2-[(3S)-3-(3,4-dimethoxyphenyl)-1-(2-methoxybenzoyl)azepan-3-yl]ethyl methanesulfonate Traditional Name: methanesulfonic acid 2-[(3S)-3-(3,4-dimethoxyphenyl)-1-o-anisoyl-azepan-3-yl]ethyl ester Formula: C25H33NO7S MolecularWeight: 491.59702

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C2(CCCCN(C2)C(=O)C3=CC=CC=C3OC)CCOS(=O)(=O)C)OC

Isomeric SMILES

COC1=C(C=C(C=C1)[C@]2(CCCCN(C2)C(=O)C3=CC=CC=C3OC)CCOS(=O)(=O)C)OC

InChI

InChI=1S/C25H33NO7S/c1-30-21-10-6-5-9-20(21)24(27)26-15-8-7-13-25(18-26,14-16-33-34(4,28)29)19-11-12-22(31-2)23(17-19)32-3/h5-6,9-12,17H,7-8,13-16,18H2,1-4H3/t25-/m1/s1