[7-acetyloxy-5-(4-methyl-2-sulfooxy-phenyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-8-yl] ethanoate

Systemtic Name: [7-acetyloxy-5-(4-methyl-2-sulfooxy-phenyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-8-yl] ethanoate Openeye Name: [7-acetoxy-5-(4-methyl-2-sulfooxy-phenyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-8-yl] acetate CAS Name: acetic acid [7-acetyloxy-5-(4-methyl-2-sulfooxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-8-yl] ester IUPAC Name: [7-acetyloxy-5-(4-methyl-2-sulfooxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-8-yl] acetate Traditional Name: acetic acid [7-acetoxy-5-(4-methyl-2-sulfoxy-phenyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-8-yl] ester Formula: C21H23NO8S MolecularWeight: 449.47422

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)C2CNCCC3=CC(=C(C=C23)OC(=O)C)OC(=O)C)OS(=O)(=O)O

Isomeric SMILES

CC1=CC(=C(C=C1)C2CNCCC3=CC(=C(C=C23)OC(=O)C)OC(=O)C)OS(=O)(=O)O

InChI

InChI=1S/C21H23NO8S/c1-12-4-5-16(19(8-12)30-31(25,26)27)18-11-22-7-6-15-9-20(28-13(2)23)21(10-17(15)18)29-14(3)24/h4-5,8-10,18,22H,6-7,11H2,1-3H3,(H,25,26,27)