sodium 4-[1-[4-tert-butyl-3-[2-(9H-xanthen-9-yl)ethanoylamino]phenyl]-6-phenyl-hexoxy]-4-oxidanylidene-butanoate

Systemtic Name: sodium 4-[1-[4-tert-butyl-3-[2-(9H-xanthen-9-yl)ethanoylamino]phenyl]-6-phenyl-hexoxy]-4-oxidanylidene-butanoate Openeye Name: sodium 4-[1-[4-tert-butyl-3-[[2-(9H-xanthen-9-yl)acetyl]amino]phenyl]-6-phenyl-hexoxy]-4-oxo-butanoate CAS Name: sodium 4-[1-[4-tert-butyl-3-[[1-oxo-2-(9H-xanthen-9-yl)ethyl]amino]phenyl]-6-phenylhexoxy]-4-oxobutanoate IUPAC Name: sodium 4-[1-[4-tert-butyl-3-[[2-(9H-xanthen-9-yl)acetyl]amino]phenyl]-6-phenylhexoxy]-4-oxobutanoate Traditional Name: sodium 4-[1-[4-tert-butyl-3-[[2-(9H-xanthen-9-yl)acetyl]amino]phenyl]-6-phenyl-hexoxy]-4-keto-butyrate Formula: C41H44NNaO6 MolecularWeight: 669.78093

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=C(C=C(C=C1)C(CCCCCC2=CC=CC=C2)OC(=O)CCC(=O)[O-])NC(=O)CC3C4=CC=CC=C4OC5=CC=CC=C35.[Na+]

Isomeric SMILES

CC(C)(C)C1=C(C=C(C=C1)C(CCCCCC2=CC=CC=C2)OC(=O)CCC(=O)[O-])NC(=O)CC3C4=CC=CC=C4OC5=CC=CC=C35.[Na+]

InChI

InChI=1S/C41H45NO6.Na/c1-41(2,3)33-23-22-29(35(48-40(46)25-24-39(44)45)19-9-5-8-16-28-14-6-4-7-15-28)26-34(33)42-38(43)27-32-30-17-10-12-20-36(30)47-37-21-13-11-18-31(32)37;/h4,6-7,10-15,17-18,20-23,26,32,35H,5,8-9,16,19,24-25,27H2,1-3H3,(H,42,43)(H,44,45);/q;+1/p-1