4-[(7-azanyl-1-chloranyl-2-oxidanylidene-heptan-3-yl)carbamoyl]-2-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)benzoic acid

Systemtic Name: 4-[(7-azanyl-1-chloranyl-2-oxidanylidene-heptan-3-yl)carbamoyl]-2-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)benzoic acid Openeye Name: 4-[[5-amino-1-(2-chloroacetyl)pentyl]carbamoyl]-2-(3-hydroxy-6-oxo-xanthen-9-yl)benzoic acid CAS Name: 4-[[(7-amino-1-chloro-2-oxoheptan-3-yl)amino]-oxomethyl]-2-(3-hydroxy-6-oxo-9-xanthenyl)benzoic acid IUPAC Name: 4-[(7-amino-1-chloro-2-oxoheptan-3-yl)carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid Traditional Name: 4-[[5-amino-1-(2-chloroacetyl)pentyl]carbamoyl]-2-(3-hydroxy-6-keto-xanthen-9-yl)benzoic acid Formula: C28H25ClN2O7 MolecularWeight: 536.9603

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C(C=C1C(=O)NC(CCCCN)C(=O)CCl)C2=C3C=CC(=O)C=C3OC4=C2C=CC(=C4)O)C(=O)O

Isomeric SMILES

C1=CC(=C(C=C1C(=O)NC(CCCCN)C(=O)CCl)C2=C3C=CC(=O)C=C3OC4=C2C=CC(=C4)O)C(=O)O

InChI

InChI=1S/C28H25ClN2O7/c29-14-23(34)22(3-1-2-10-30)31-27(35)15-4-7-18(28(36)37)21(11-15)26-19-8-5-16(32)12-24(19)38-25-13-17(33)6-9-20(25)26/h4-9,11-13,22,32H,1-3,10,14,30H2,(H,31,35)(H,36,37)