2-[3-(2-azanylethanoylamino)-6-[[2,3,4,5,6-pentakis(fluoranyl)phenyl]carbonylamino]-9H-xanthen-9-yl]-6-oxidanyl-benzoic acid

Systemtic Name: 2-[3-(2-azanylethanoylamino)-6-[[2,3,4,5,6-pentakis(fluoranyl)phenyl]carbonylamino]-9H-xanthen-9-yl]-6-oxidanyl-benzoic acid Openeye Name: 2-[3-[(2-aminoacetyl)amino]-6-[(2,3,4,5,6-pentafluorobenzoyl)amino]-9H-xanthen-9-yl]-6-hydroxy-benzoic acid CAS Name: 2-[3-[(2-amino-1-oxoethyl)amino]-6-[[oxo-(2,3,4,5,6-pentafluorophenyl)methyl]amino]-9H-xanthen-9-yl]-6-hydroxybenzoic acid IUPAC Name: 2-[3-[(2-aminoacetyl)amino]-6-[(2,3,4,5,6-pentafluorobenzoyl)amino]-9H-xanthen-9-yl]-6-hydroxybenzoic acid Traditional Name: 2-[3-(glycylamino)-6-[(2,3,4,5,6-pentafluorobenzoyl)amino]-9H-xanthen-9-yl]-6-hydroxy-benzoic acid Formula: C29H18F5N3O6 MolecularWeight: 599.461736

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C(C(=C1)O)C(=O)O)C2C3=C(C=C(C=C3)NC(=O)CN)OC4=C2C=CC(=C4)NC(=O)C5=C(C(=C(C(=C5F)F)F)F)F

Isomeric SMILES

C1=CC(=C(C(=C1)O)C(=O)O)C2C3=C(C=C(C=C3)NC(=O)CN)OC4=C2C=CC(=C4)NC(=O)C5=C(C(=C(C(=C5F)F)F)F)F

InChI

InChI=1S/C29H18F5N3O6/c30-23-22(24(31)26(33)27(34)25(23)32)28(40)37-12-5-7-14-18(9-12)43-17-8-11(36-19(39)10-35)4-6-13(17)20(14)15-2-1-3-16(38)21(15)29(41)42/h1-9,20,38H,10,35H2,(H,36,39)(H,37,40)(H,41,42)