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

Systemtic Name: sodium 4-[4-[4-tert-butyl-3-[2-(9H-xanthen-9-yl)ethanoylamino]phenyl]-1-cyclohexyl-butan-2-yl]oxy-4-oxidanylidene-butanoate Openeye Name: sodium 4-[3-[4-tert-butyl-3-[[2-(9H-xanthen-9-yl)acetyl]amino]phenyl]-1-(cyclohexylmethyl)propoxy]-4-oxo-butanoate CAS Name: sodium 4-[4-[4-tert-butyl-3-[[1-oxo-2-(9H-xanthen-9-yl)ethyl]amino]phenyl]-1-cyclohexylbutan-2-yl]oxy-4-oxobutanoate IUPAC Name: sodium 4-[4-[4-tert-butyl-3-[[2-(9H-xanthen-9-yl)acetyl]amino]phenyl]-1-cyclohexylbutan-2-yl]oxy-4-oxobutanoate Traditional Name: sodium 4-[3-[4-tert-butyl-3-[[2-(9H-xanthen-9-yl)acetyl]amino]phenyl]-1-(cyclohexylmethyl)propoxy]-4-keto-butyrate Formula: C39H46NNaO6 MolecularWeight: 647.77541

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=C(C=C(C=C1)CCC(CC2CCCCC2)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)CCC(CC2CCCCC2)OC(=O)CCC(=O)[O-])NC(=O)CC3C4=CC=CC=C4OC5=CC=CC=C35.[Na+]

InChI

InChI=1S/C39H47NO6.Na/c1-39(2,3)32-20-18-27(17-19-28(23-26-11-5-4-6-12-26)45-38(44)22-21-37(42)43)24-33(32)40-36(41)25-31-29-13-7-9-15-34(29)46-35-16-10-8-14-30(31)35;/h7-10,13-16,18,20,24,26,28,31H,4-6,11-12,17,19,21-23,25H2,1-3H3,(H,40,41)(H,42,43);/q;+1/p-1