5-[4-[[4-(3-azanyl-6-azanylidene-xanthen-9-yl)-3-methyl-phenyl]carbonylamino]-4-pent-3-ynyl-piperidin-1-yl]carbonyl-2-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)benzoic acid

Systemtic Name: 5-[4-[[4-(3-azanyl-6-azanylidene-xanthen-9-yl)-3-methyl-phenyl]carbonylamino]-4-pent-3-ynyl-piperidin-1-yl]carbonyl-2-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)benzoic acid Openeye Name: 5-[4-[[4-(3-amino-6-imino-xanthen-9-yl)-3-methyl-benzoyl]amino]-4-pent-3-ynyl-piperidine-1-carbonyl]-2-(3-hydroxy-6-oxo-xanthen-9-yl)benzoic acid CAS Name: 5-[[4-[[[4-(3-amino-6-imino-9-xanthenyl)-3-methylphenyl]-oxomethyl]amino]-4-pent-3-ynyl-1-piperidinyl]-oxomethyl]-2-(3-hydroxy-6-oxo-9-xanthenyl)benzoic acid IUPAC Name: 5-[4-[[4-(3-amino-6-iminoxanthen-9-yl)-3-methylbenzoyl]amino]-4-pent-3-ynylpiperidine-1-carbonyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid Traditional Name: 5-[4-[[4-(3-amino-6-imino-xanthen-9-yl)-3-methyl-benzoyl]amino]-4-pent-3-ynyl-piperidine-1-carbonyl]-2-(3-hydroxy-6-keto-xanthen-9-yl)benzoic acid Formula: C52H42N4O8 MolecularWeight: 850.91188

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCCC1(CCN(CC1)C(=O)C2=CC(=C(C=C2)C3=C4C=CC(=O)C=C4OC5=C3C=CC(=C5)O)C(=O)O)NC(=O)C6=CC(=C(C=C6)C7=C8C=CC(=N)C=C8OC9=C7C=CC(=C9)N)C

Isomeric SMILES

CC#CCCC1(CCN(CC1)C(=O)C2=CC(=C(C=C2)C3=C4C=CC(=O)C=C4OC5=C3C=CC(=C5)O)C(=O)O)NC(=O)C6=CC(=C(C=C6)C7=C8C=CC(=N)C=C8OC9=C7C=CC(=C9)N)C

InChI

InChI=1S/C52H42N4O8/c1-3-4-5-18-52(55-49(59)30-6-12-36(29(2)23-30)47-38-14-8-32(53)25-43(38)63-44-26-33(54)9-15-39(44)47)19-21-56(22-20-52)50(60)31-7-13-37(42(24-31)51(61)62)48-40-16-10-34(57)27-45(40)64-46-28-35(58)11-17-41(46)48/h6-17,23-28,53,57H,5,18-22,54H2,1-2H3,(H,55,59)(H,61,62)