7-[[3-chloranyl-6-methyl-5,5-bis(oxidanyl)-11H-benzo[c][2,1]benzothiazepin-11-yl]amino]heptanoic acid

Systemtic Name: 7-[[3-chloranyl-6-methyl-5,5-bis(oxidanyl)-11H-benzo[c][2,1]benzothiazepin-11-yl]amino]heptanoic acid Openeye Name: 7-[(3-chloro-5,5-dihydroxy-6-methyl-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoic acid CAS Name: 7-[(3-chloro-5,5-dihydroxy-6-methyl-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoic acid IUPAC Name: 7-[(3-chloro-5,5-dihydroxy-6-methyl-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoic acid Traditional Name: 7-[(3-chloro-5,5-dihydroxy-6-methyl-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]enanthic acid Formula: C21H27ClN2O4S MolecularWeight: 438.96808

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=CC=CC=C2C(C3=C(S1(O)O)C=C(C=C3)Cl)NCCCCCCC(=O)O

Isomeric SMILES

CN1C2=CC=CC=C2C(C3=C(S1(O)O)C=C(C=C3)Cl)NCCCCCCC(=O)O

InChI

InChI=1S/C21H27ClN2O4S/c1-24-18-9-6-5-8-16(18)21(23-13-7-3-2-4-10-20(25)26)17-12-11-15(22)14-19(17)29(24,27)28/h5-6,8-9,11-12,14,21,23,27-28H,2-4,7,10,13H2,1H3,(H,25,26)