Account 2,2',2''-(10-(2-(((R)-1-(((4R,7S,10S,13R,16S,19R)-13-((1H-Indol-3-yl)methyl)-10-(4-aminobutyl)-4-(((1S,2R)-1-carboxy-2-hydroxypropyl)carbamoyl)-16-(4-hydroxybenzyl)-7-((R)-1-hydroxyethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-19-yl)amino)-1-oxo-3-phenylpropan-2-yl)amino)-2-oxoethyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetic acid xacetate salt
- Catalog No. :
- ACQYMN106
- CAS No. :
- 177943-89-4
- Molecular Formula :
- C67H94N14O21S2
- Molecular Weight :
- 1495.70
IUPAC Name:2,2',2''-(10-(2-(((R)-1-(((4R,7S,10S,13R,16S,19R)-13-((1H-indol-3-yl)methyl)-10-(4-aminobutyl)-4-(((1S,2R)-1-carboxy-2-hydroxypropyl)carbamoyl)-16-(4-hydroxybenzyl)-7-((R)-1-hydroxyethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-19-yl)amino)-1-oxo-3-phenylpropan-2-yl)amino)-2-oxoethyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetic acid--acetic acid (1/1)
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Product Information
| Product Name | 2,2',2''-(10-(2-(((R)-1-(((4R,7S,10S,13R,16S,19R)-13-((1H-Indol-3-yl)methyl)-10-(4-aminobutyl)-4-(((1S,2R)-1-carboxy-2-hydroxypropyl)carbamoyl)-16-(4-hydroxybenzyl)-7-((R)-1-hydroxyethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-19-yl)amino)-1-oxo-3-phenylpropan-2-yl)amino)-2-oxoethyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetic acid xacetate salt |
|---|---|
| IUPAC Name | 2,2',2''-(10-(2-(((R)-1-(((4R,7S,10S,13R,16S,19R)-13-((1H-indol-3-yl)methyl)-10-(4-aminobutyl)-4-(((1S,2R)-1-carboxy-2-hydroxypropyl)carbamoyl)-16-(4-hydroxybenzyl)-7-((R)-1-hydroxyethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-19-yl)amino)-1-oxo-3-phenylpropan-2-yl)amino)-2-oxoethyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetic acid--acetic acid (1/1) |
| Molecular Formula | C67H94N14O21S2 |
| Molecular Weight | 1495.70 |
| SMILES | CC(O)=O.O=C([C@@H](NC([C@H](CSSC[C@H](NC([C@](NC([C@@H](NC1=O)CCCCN)=O)([H])[C@H](O)C)=O)C(N[C@H](C(O)=O)[C@H](O)C)=O)NC([C@H](NC(CN2CCN(CCN(CCN(CC2)CC(O)=O)CC(O)=O)CC(O)=O)=O)CC3=CC=CC=C3)=O)=O)CC4=CC=C(C=C4)O)N[C@@H]1CC5=CNC6=CC=CC=C56 |
| InChI Key | MGIRFLMPSDEBOD-UZOALHFESA-N |
| Synonym | 4,7,10-TRICARBOXYMETHYL-1,4,7,10-TETRAAZA-CYCLODODECAN-1-YL-ACETYL-D-PHE-CYS-TYR-D-TRP-LYS-THR-CYS-THR-OH, (DISULFIDE BOND) ACETATE;DOTA-(TYR3)-OCTREOTATE ACETATE;DOTA-(TYR3,THR8)-OCTREOTIDE ACETATE;DOTA-(Tyr3)-Octreotete;N-[[4,7,10-Tris(carboxymethyl)-1,4,7,10-tetraazacyclododec-1-yl]acetyl]-D-phenylalanyl-L-cysteinyl-L-tyrosyl-D-tryptophyl-L-lysyl-L-threonyl-L-cysteinyl-L-threonine cyclic (2-7)-disulfide acetate (salt);L-Threonine, N-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetraazacyclododec-1-yl]acetyl]-Dphenylalanyl-L-cysteinyl-L-tyrosyl-D-tryptophyl-L-lysyl-L-threonyl-L-cysteinyl-, cyclic (2)-disulfide, acetate (salt) (9CI);DOTA-(Tyr3)-Octreotate acetate salt 4,7,10-Tricarboxymethyl-1,4,7,10-tetraaza-cyclododecan-1-yl-acetyl-D-Phe-Cys-Tyr-D-Trp-Lys-Thr-Cys-Thr-OH acetate salt (Disulfide bond);S-2-(4-Isothiocyanatobenzyl)-1, 4, 7, 10-tetraaza-1, 4, 7, 10-tetra(2-carbamoylmethyl)cyclododecane |
| CAS No. | 177943-89-4 |
Safety Data
- Pictogram
- Signal Word
- Warning
- Hazard Statement(s)
- H302-H315-H319
- Precautionary Statement(s)
- P264-P270-P280-P301+P312+P330-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362+P364-P501
Synthetic Route by SureRoute
2. ACQYMN106 Molecular Building Block Synthetic Route
L-Threonine, N-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetraazacyclododec-1-yl]acetyl]-D-phenylalanyl-L-cysteinyl-L-tyrosyl-D-tryptophyl-L-lysyl-L-threonyl-L-cysteinyl-, cyclic (2→7)-disulfide
2,2',2''-(10-(2-(((R)-1-(((4R,7S,10S,13R,16S,19R)-13-((1H-Indol-3-yl)methyl)-10-(4-aminobutyl)-4-(((2R,3R)-1,3-dihydroxybutan-2-yl)carbamoyl)-16-(4-hydroxybenzyl)-7-((R)-1-hydroxyethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-19-yl)amino)-1-oxo-3-phenylpropan-2-yl)amino)-2-oxoethyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetic acid compound with acetic acid (1:x)
2,2',2''-(10-(2-(((R)-1-(((4R,7S,10S,13R,16S,19R)-13-((1H-indol-3-yl)methyl)-10-(4-aminobutyl)-4-(((2R,3R)-1,3-dihydroxybutan-2-yl)carbamoyl)-16-(4-hydroxybenzyl)-7-((R)-1-hydroxyethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-19-yl)amino)-1-oxo-3-phenylpropan-2-yl)amino)-2-oxoethyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetic acid