(2S)-6-azanyl-2-[[(2R)-2-[2-[2-[2-[2-[(2S,5S,8S,11R,14S,17S)-14-(4-azanylbutyl)-8-[(4-hydroxyphenyl)methyl]-11-(1H-indol-3-ylmethyl)-4-methyl-3,6,9,12,15,18-hexakis(oxidanylidene)-5-(phenylmethyl)-17-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]ethylsulfanyl]ethanoylamino]ethanoylamino]ethanoylamino]-3-sulfanyl-propanoyl]amino]hexanamide; oxidanylidenetechnetium-99

Systemtic Name: (2S)-6-azanyl-2-[[(2R)-2-[2-[2-[2-[2-[(2S,5S,8S,11R,14S,17S)-14-(4-azanylbutyl)-8-[(4-hydroxyphenyl)methyl]-11-(1H-indol-3-ylmethyl)-4-methyl-3,6,9,12,15,18-hexakis(oxidanylidene)-5-(phenylmethyl)-17-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]ethylsulfanyl]ethanoylamino]ethanoylamino]ethanoylamino]-3-sulfanyl-propanoyl]amino]hexanamide; oxidanylidenetechnetium-99 Openeye Name: (2S)-6-amino-2-[[(2R)-2-[[2-[[2-[[2-[2-[(2S,5S,8S,11R,14S,17S)-14-(4-aminobutyl)-5-benzyl-8-[(4-hydroxyphenyl)methyl]-11-(1H-indol-3-ylmethyl)-17-isopropyl-4-methyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]ethylsulfanyl]acetyl]amino]acetyl]amino]acetyl]amino]-3-sulfanyl-propanoyl]amino]hexanamide; oxotechnetium-99 CAS Name: (2S)-6-amino-2-[[(2R)-2-[[2-[[2-[[2-[2-[(2S,5S,8S,11R,14S,17S)-14-(4-aminobutyl)-8-[(4-hydroxyphenyl)methyl]-11-(1H-indol-3-ylmethyl)-4-methyl-3,6,9,12,15,18-hexaoxo-5-(phenylmethyl)-17-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]ethylthio]-1-oxoethyl]amino]-1-oxoethyl]amino]-1-oxoethyl]amino]-3-mercapto-1-oxopropyl]amino]hexanamide; oxotechnetium-99 IUPAC Name: (2S)-6-amino-2-[[(2R)-2-[[2-[[2-[[2-[2-[(2S,5S,8S,11R,14S,17S)-14-(4-aminobutyl)-5-benzyl-8-[(4-hydroxyphenyl)methyl]-11-(1H-indol-3-ylmethyl)-4-methyl-3,6,9,12,15,18-hexaoxo-17-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]ethylsulfanyl]acetyl]amino]acetyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]hexanamide; oxotechnetium-99 Traditional Name: (2S)-6-amino-2-[[(2R)-2-[[2-[[2-[[2-[2-[(2S,5S,8S,11R,14S,17S)-14-(4-aminobutyl)-5-benzyl-8-(4-hydroxybenzyl)-11-(1H-indol-3-ylmethyl)-17-isopropyl-3,6,9,12,15,18-hexaketo-4-methyl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]ethylthio]acetyl]amino]acetyl]amino]acetyl]amino]-3-mercapto-propanoyl]amino]hexanamide; ketotechnetium-99 Formula: C60H84N14O13S2Tc MolecularWeight: 1372.431215

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)CC5=CC=CC=C5)C)CCSCC(=O)NCC(=O)NCC(=O)NC(CS)C(=O)NC(CCCCN)C(=O)N.O=[Tc]

Isomeric SMILES

CC(C)[C@H]1C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)CC5=CC=CC=C5)C)CCSCC(=O)NCC(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N.O=[99Tc]

InChI

InChI=1S/C60H84N14O12S2.O.Tc/c1-35(2)52-59(85)70-44(23-26-88-34-51(78)66-31-49(76)65-32-50(77)67-47(33-87)57(83)68-42(53(63)79)17-9-11-24-61)60(86)74(3)48(28-36-13-5-4-6-14-36)58(84)72-45(27-37-19-21-39(75)22-20-37)55(81)71-46(29-38-30-64-41-16-8-7-15-40(38)41)56(82)69-43(54(80)73-52)18-10-12-25-62;;/h4-8,13-16,19-22,30,35,42-48,52,64,75,87H,9-12,17-18,23-29,31-34,61-62H2,1-3H3,(H2,63,79)(H,65,76)(H,66,78)(H,67,77)(H,68,83)(H,69,82)(H,70,85)(H,71,81)(H,72,84)(H,73,80);;/t42-,43-,44-,45-,46+,47-,48-,52-;;/m0../s1/i;;1+1