5-[[6-(but-2-ynylamino)-6-oxidanylidene-hexyl]carbamoyl]-2-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)benzoic acid

Systemtic Name: 5-[[6-(but-2-ynylamino)-6-oxidanylidene-hexyl]carbamoyl]-2-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)benzoic acid Openeye Name: 5-[[6-(but-2-ynylamino)-6-oxo-hexyl]carbamoyl]-2-(3-hydroxy-6-oxo-xanthen-9-yl)benzoic acid CAS Name: 5-[[[6-(but-2-ynylamino)-6-oxohexyl]amino]-oxomethyl]-2-(3-hydroxy-6-oxo-9-xanthenyl)benzoic acid IUPAC Name: 5-[[6-(but-2-ynylamino)-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid Traditional Name: 5-[[6-(but-2-ynylamino)-6-keto-hexyl]carbamoyl]-2-(3-hydroxy-6-keto-xanthen-9-yl)benzoic acid Formula: C31H28N2O7 MolecularWeight: 540.56322

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCNC(=O)CCCCCNC(=O)C1=CC(=C(C=C1)C2=C3C=CC(=O)C=C3OC4=C2C=CC(=C4)O)C(=O)O

Isomeric SMILES

CC#CCNC(=O)CCCCCNC(=O)C1=CC(=C(C=C1)C2=C3C=CC(=O)C=C3OC4=C2C=CC(=C4)O)C(=O)O

InChI

InChI=1S/C31H28N2O7/c1-2-3-14-32-28(36)7-5-4-6-15-33-30(37)19-8-11-22(25(16-19)31(38)39)29-23-12-9-20(34)17-26(23)40-27-18-21(35)10-13-24(27)29/h8-13,16-18,34H,4-7,14-15H2,1H3,(H,32,36)(H,33,37)(H,38,39)