6-[4-tert-butyl-3-[2-(9H-xanthen-9-yl)ethanoylamino]phenyl]-4-(cyclohexylmethyl)-3-sulfanylcarbonyl-hexanoic acid

Systemtic Name: 6-[4-tert-butyl-3-[2-(9H-xanthen-9-yl)ethanoylamino]phenyl]-4-(cyclohexylmethyl)-3-sulfanylcarbonyl-hexanoic acid Openeye Name: 6-[4-tert-butyl-3-[[2-(9H-xanthen-9-yl)acetyl]amino]phenyl]-4-(cyclohexylmethyl)-3-sulfanylcarbonyl-hexanoic acid CAS Name: 6-[4-tert-butyl-3-[[1-oxo-2-(9H-xanthen-9-yl)ethyl]amino]phenyl]-4-(cyclohexylmethyl)-3-[mercapto(oxo)methyl]hexanoic acid IUPAC Name: 6-[4-tert-butyl-3-[[2-(9H-xanthen-9-yl)acetyl]amino]phenyl]-4-(cyclohexylmethyl)-3-sulfanylcarbonylhexanoic acid Traditional Name: 6-[4-tert-butyl-3-[[2-(9H-xanthen-9-yl)acetyl]amino]phenyl]-4-(cyclohexylmethyl)-3-thiocarboxy-hexanoic acid Formula: C39H47NO5S MolecularWeight: 641.85918

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=C(C=C(C=C1)CCC(CC2CCCCC2)C(CC(=O)O)C(=O)S)NC(=O)CC3C4=CC=CC=C4OC5=CC=CC=C35

Isomeric SMILES

CC(C)(C)C1=C(C=C(C=C1)CCC(CC2CCCCC2)C(CC(=O)O)C(=O)S)NC(=O)CC3C4=CC=CC=C4OC5=CC=CC=C35

InChI

InChI=1S/C39H47NO5S/c1-39(2,3)32-20-18-26(17-19-27(21-25-11-5-4-6-12-25)30(38(44)46)24-37(42)43)22-33(32)40-36(41)23-31-28-13-7-9-15-34(28)45-35-16-10-8-14-29(31)35/h7-10,13-16,18,20,22,25,27,30-31H,4-6,11-12,17,19,21,23-24H2,1-3H3,(H,40,41)(H,42,43)(H,44,46)