2-[2-[[2-[[6-azanyl-5-[[2-[[6-[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethanoylamino]-2-[[4-[(2E)-2-[2-fluoranyl-3,4,5,6-tetrakis(oxidanyl)hexylidene]hydrazinyl]phenyl]carbonylamino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-oxidanylidene-hexyl]amino]-2-oxidanylidene-ethyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]ethanoic acid

Systemtic Name: 2-[2-[[2-[[6-azanyl-5-[[2-[[6-[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethanoylamino]-2-[[4-[(2E)-2-[2-fluoranyl-3,4,5,6-tetrakis(oxidanyl)hexylidene]hydrazinyl]phenyl]carbonylamino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-oxidanylidene-hexyl]amino]-2-oxidanylidene-ethyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]ethanoic acid Openeye Name: 2-[2-[[2-[[6-amino-5-[[2-[[6-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]-2-[[4-[(2E)-2-(2-fluoro-3,4,5,6-tetrahydroxy-hexylidene)hydrazino]benzoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-oxo-hexyl]amino]-2-oxo-ethyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid CAS Name: 2-[2-[[2-[[6-amino-5-[[2-[[6-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-1-oxoethyl]amino]-2-[[[4-[(2E)-2-(2-fluoro-3,4,5,6-tetrahydroxyhexylidene)hydrazinyl]phenyl]-oxomethyl]amino]-1-oxohexyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-6-oxohexyl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid IUPAC Name: 2-[2-[[2-[[6-amino-5-[[2-[[6-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]-2-[[4-[(2E)-2-(2-fluoro-3,4,5,6-tetrahydroxyhexylidene)hydrazinyl]benzoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-oxohexyl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid Traditional Name: 2-[2-[[2-[[6-amino-5-[[2-[[6-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]-2-[[4-[(N'E)-N'-(2-fluoro-3,4,5,6-tetrahydroxy-hexylidene)hydrazino]benzoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-keto-hexyl]amino]-2-keto-ethyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid Formula: C62H93FN14O27 MolecularWeight: 1485.477823

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1CC(C(=O)NC(CCCCNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)C(=O)N)NC(=O)C(CCCCNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)NC(=O)C2=CC=C(C=C2)NN=CC(C(C(C(CO)O)O)O)F)O

Isomeric SMILES

C1=CC(=CC=C1CC(C(=O)NC(CCCCNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)C(=O)N)NC(=O)C(CCCCNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)NC(=O)C2=CC=C(C=C2)N/N=C/C(C(C(C(CO)O)O)O)F)O

InChI

InChI=1S/C62H93FN14O27/c63-42(57(99)58(100)46(80)37-78)26-67-71-40-11-9-39(10-12-40)60(102)69-44(6-2-4-16-66-48(82)28-75(32-52(89)90)22-18-73(30-50(85)86)20-24-77(35-55(95)96)36-56(97)98)61(103)70-45(25-38-7-13-41(79)14-8-38)62(104)68-43(59(64)101)5-1-3-15-65-47(81)27-74(31-51(87)88)21-17-72(29-49(83)84)19-23-76(33-53(91)92)34-54(93)94/h7-14,26,42-46,57-58,71,78-80,99-100H,1-6,15-25,27-37H2,(H2,64,101)(H,65,81)(H,66,82)(H,68,104)(H,69,102)(H,70,103)(H,83,84)(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H,93,94)(H,95,96)(H,97,98)/b67-26+