(2S)-2-[2-[4,7-bis[2-[[(2S)-1,5-bis(oxidanyl)-1,5-bis(oxidanylidene)pentan-2-yl]amino]-2-oxidanylidene-ethyl]-10-[2-(9-oxidanylideneacridin-10-yl)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]ethanoylamino]pentanedioic acid

Systemtic Name: (2S)-2-[2-[4,7-bis[2-[[(2S)-1,5-bis(oxidanyl)-1,5-bis(oxidanylidene)pentan-2-yl]amino]-2-oxidanylidene-ethyl]-10-[2-(9-oxidanylideneacridin-10-yl)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]ethanoylamino]pentanedioic acid Openeye Name: (2S)-2-[[2-[4,7-bis[2-[[(1S)-1-carboxy-4-hydroxy-4-oxo-butyl]amino]-2-oxo-ethyl]-10-[2-(9-oxoacridin-10-yl)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanedioic acid CAS Name: (2S)-2-[[2-[4,7-bis[2-[[(2S)-1,5-dihydroxy-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-10-[2-(9-oxo-10-acridinyl)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]-1-oxoethyl]amino]pentanedioic acid IUPAC Name: (2S)-2-[[2-[4,7-bis[2-[[(2S)-1,5-dihydroxy-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-10-[2-(9-oxoacridin-10-yl)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanedioic acid Traditional Name: (2S)-2-[[2-[4,7-bis[2-[[(1S)-1-carboxy-4-hydroxy-4-keto-butyl]amino]-2-keto-ethyl]-10-[2-(9-ketoacridin-10-yl)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]glutaric acid Formula: C44H58N8O16 MolecularWeight: 954.97532

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN(CCN(CCN1CCN2C3=CC=CC=C3C(=O)C4=CC=CC=C42)CC(=O)NC(CCC(=O)O)C(=O)O)CC(=O)NC(CCC(=O)O)C(=O)O)CC(=O)NC(CCC(=O)O)C(=O)O

Isomeric SMILES

C1CN(CCN(CCN(CCN1CCN2C3=CC=CC=C3C(=O)C4=CC=CC=C42)CC(=O)N[C@@H](CCC(=O)O)C(=O)O)CC(=O)N[C@@H](CCC(=O)O)C(=O)O)CC(=O)N[C@@H](CCC(=O)O)C(=O)O

InChI

InChI=1S/C44H58N8O16/c53-35(45-30(42(63)64)9-12-38(56)57)25-49-17-15-48(23-24-52-33-7-3-1-5-28(33)41(62)29-6-2-4-8-34(29)52)16-18-50(26-36(54)46-31(43(65)66)10-13-39(58)59)20-22-51(21-19-49)27-37(55)47-32(44(67)68)11-14-40(60)61/h1-8,30-32H,9-27H2,(H,45,53)(H,46,54)(H,47,55)(H,56,57)(H,58,59)(H,60,61)(H,63,64)(H,65,66)(H,67,68)/t30-,31-,32-/m0/s1