2-[4,7-bis(carboxymethyl)-10-[2-[[1-[[4-[[[(3S,6R,7S)-6-(2-methylpropyl)-7-(oxidanylcarbamoyl)-5-oxidanylidene-11-oxa-4-azabicyclo[10.2.2]hexadeca-1(14),12,15-trien-3-yl]carbonylamino]methyl]phenyl]methylamino]-1-oxidanylidene-3-sulfo-propan-2-yl]amino]-2-oxidanylidene-ethyl]-1,4,7,10-tetrazacyclododec-1-yl]ethanoic acid

Systemtic Name: 2-[4,7-bis(carboxymethyl)-10-[2-[[1-[[4-[[[(3S,6R,7S)-6-(2-methylpropyl)-7-(oxidanylcarbamoyl)-5-oxidanylidene-11-oxa-4-azabicyclo[10.2.2]hexadeca-1(14),12,15-trien-3-yl]carbonylamino]methyl]phenyl]methylamino]-1-oxidanylidene-3-sulfo-propan-2-yl]amino]-2-oxidanylidene-ethyl]-1,4,7,10-tetrazacyclododec-1-yl]ethanoic acid Openeye Name: 2-[4,7-bis(carboxymethyl)-10-[2-[[2-[[4-[[[(3S,6R,7S)-7-(hydroxycarbamoyl)-6-isobutyl-5-oxo-11-oxa-4-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-3-carbonyl]amino]methyl]phenyl]methylamino]-2-oxo-1-(sulfomethyl)ethyl]amino]-2-oxo-ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid CAS Name: 2-[4,7-bis(carboxymethyl)-10-[2-[[1-[[4-[[[[(3S,6R,7S)-7-[(hydroxyamino)-oxomethyl]-6-(2-methylpropyl)-5-oxo-11-oxa-4-azabicyclo[10.2.2]hexadeca-1(14),12,15-trien-3-yl]-oxomethyl]amino]methyl]phenyl]methylamino]-1-oxo-3-sulfopropan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid IUPAC Name: 2-[4,7-bis(carboxymethyl)-10-[2-[[1-[[4-[[[(3S,6R,7S)-7-(hydroxycarbamoyl)-6-(2-methylpropyl)-5-oxo-11-oxa-4-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-3-carbonyl]amino]methyl]phenyl]methylamino]-1-oxo-3-sulfopropan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid Traditional Name: 2-[4,7-bis(carboxymethyl)-10-[2-[[2-[[4-[[[(3S,6R,7S)-7-(hydroxycarbamoyl)-6-isobutyl-5-keto-11-oxa-4-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-3-carbonyl]amino]methyl]benzyl]amino]-2-keto-1-(sulfomethyl)ethyl]amino]-2-keto-ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid Formula: C47H69N9O16S MolecularWeight: 1048.16646

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC1C(CCCOC2=CC=C(CC(NC1=O)C(=O)NCC3=CC=C(C=C3)CNC(=O)C(CS(=O)(=O)O)NC(=O)CN4CCN(CCN(CCN(CC4)CC(=O)O)CC(=O)O)CC(=O)O)C=C2)C(=O)NO

Isomeric SMILES

CC(C)C[C@@H]1[C@H](CCCOC2=CC=C(C[C@H](NC1=O)C(=O)NCC3=CC=C(C=C3)CNC(=O)C(CS(=O)(=O)O)NC(=O)CN4CCN(CCN(CCN(CC4)CC(=O)O)CC(=O)O)CC(=O)O)C=C2)C(=O)NO

InChI

InChI=1S/C47H69N9O16S/c1-31(2)22-37-36(45(65)52-68)4-3-21-72-35-11-9-32(10-12-35)23-38(51-44(37)64)46(66)48-24-33-5-7-34(8-6-33)25-49-47(67)39(30-73(69,70)71)50-40(57)26-53-13-15-54(27-41(58)59)17-19-56(29-43(62)63)20-18-55(16-14-53)28-42(60)61/h5-12,31,36-39,68H,3-4,13-30H2,1-2H3,(H,48,66)(H,49,67)(H,50,57)(H,51,64)(H,52,65)(H,58,59)(H,60,61)(H,62,63)(H,69,70,71)/t36-,37+,38-,39?/m0/s1