2-[4-[2-[(5S)-1-(3-acetyloxy-2,2-dimethyl-propyl)-7-chloranyl-5-(2,3-dimethoxyphenyl)-2-oxidanylidene-5H-4,1-benzoxazepin-3-yl]ethanoylamino]phenyl]ethanoic acid

Systemtic Name: 2-[4-[2-[(5S)-1-(3-acetyloxy-2,2-dimethyl-propyl)-7-chloranyl-5-(2,3-dimethoxyphenyl)-2-oxidanylidene-5H-4,1-benzoxazepin-3-yl]ethanoylamino]phenyl]ethanoic acid Openeye Name: 2-[4-[[2-[(5S)-1-(3-acetoxy-2,2-dimethyl-propyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]phenyl]acetic acid CAS Name: 2-[4-[[2-[(5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-1-oxoethyl]amino]phenyl]acetic acid IUPAC Name: 2-[4-[[2-[(5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]phenyl]acetic acid Traditional Name: 2-[4-[[2-[(5S)-1-(3-acetoxy-2,2-dimethyl-propyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-keto-5H-4,1-benzoxazepin-3-yl]acetyl]amino]phenyl]acetic acid Formula: C34H37ClN2O9 MolecularWeight: 653.11858

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)OCC(C)(C)CN1C2=C(C=C(C=C2)Cl)C(OC(C1=O)CC(=O)NC3=CC=C(C=C3)CC(=O)O)C4=C(C(=CC=C4)OC)OC

Isomeric SMILES

CC(=O)OCC(C)(C)CN1C2=C(C=C(C=C2)Cl)[C@H](OC(C1=O)CC(=O)NC3=CC=C(C=C3)CC(=O)O)C4=C(C(=CC=C4)OC)OC

InChI

InChI=1S/C34H37ClN2O9/c1-20(38)45-19-34(2,3)18-37-26-14-11-22(35)16-25(26)31(24-7-6-8-27(43-4)32(24)44-5)46-28(33(37)42)17-29(39)36-23-12-9-21(10-13-23)15-30(40)41/h6-14,16,28,31H,15,17-19H2,1-5H3,(H,36,39)(H,40,41)/t28?,31-/m1/s1