Edotreotide yttrium y-90
2-[4-[2-[[(2R)-1-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;yttrium-90(3+)
Molecular Identity
Edotreotide yttrium y-90
2-[4-[2-[[(2R)-1-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;yttrium-90(3+)
PubChem CID: 15605154
2D Structure
Properties
C65H89N14O18S2Y
Molecular Formula
1508.50
Molecular Weight
g/mol
1507.4992
Exact Mass
Da
539
TPSA
May have limited oral absorption
14
H-Bond Donors
25
H-Bond Acceptors
2600
Complexity
SMILES
Canonical SMILES
SMILES: CC(C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)C(CC5=CC=CC=C5)NC(=O)CN6CCN(CCN(CCN(CC6)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])C(=O)NC(CO)C(C)O)O.[Y+3]Isomeric SMILES
SMILES: C[C@H]([C@H]1C(=O)N[C@@H](CSSC[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)NC(=O)[C@@H](CC5=CC=CC=C5)NC(=O)CN6CCN(CCN(CCN(CC6)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])C(=O)N[C@H](CO)[C@@H](C)O)O.[90Y+3]Synonyms(20)
Edotreotide yttrium Y-9090Y-DOTATOCEdotreotide 90Y chelate [MI]Yttrium 90Y edotreotideUNII-ABF7OG3FA390ydotatocABF7OG3FA3Yttrium Y 90-edotreotide90Y-SMT-487Yttrium (90Y) edotreotide90Y-DOTA-3-Tyr-octreotideDotatoc yttrium y-9090Y-SMT487Edotreotide 90y chelate90y-dota-tyr3-octreotide
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Edotreotide yttrium y-90
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