Octrotide
(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-7-(1-hydroxyethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
Also Known As: Octreotide|Sandostatin|Longastatin|Octreotida|Octreotidum|Octrotide|Octreotide-LAR|Octreotidum [Latin]|Octreotida [Spanish]|Octreotide [USAN:BAN:INN]|Octreotide [USAN:INN:BAN]|DRG-0115|Tox21_113067|SMS-201-995|NCGC00181796-01|CAS-83150-76-9|Octreotide acetate (SMS 201-995 (acetate))|ETHYL3-(4-CHLOROPHENYL)-2-CYANOACRYLATE|1,2-dithia-5,8,11,14,17-pentaazacycloeicosane cyclic peptide deriv|(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-7-(1-hydroxyethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide|(4R,7S,10S,13R,16S,19R)-19-[(2R)-2-amino-3-phenylpropanamido]-10-(4-aminobutyl)-16-benzyl-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-7-(1-hydroxyethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carboxamide|D-Phenylalanyl-L-cysteinyl-L-phenylalanyl-D-tryptophyl-L-lysyl-L-threonyl-L-cysteinyl-L-threoninol cyclic (2->7)-disulfide|D-Phenylalanyl-L-cysteinyl-L-phenylalanyl-D-tryptophyl-L-lysyl-L-threonyl-N-((1R,2R)-2-hydroxy-1-(hydroxymethyl)propyl)-L-cysteinamide cyclic (2->7)-disulfide|L-Cysteinamide, D-phenylalanyl-L-cysteinyl-L-phenylalanyl-D-tryptophyl-L-lysyl-L-threonyl-N-[(1R,2R)-2-hydroxy-1-(hydroxymethyl)propyl]-, cyclic (2?7)-disulfide
| Molecular Formula | C49H66N10O10S2 |
|---|---|
| Molecular Weight | 1018.4405 g/mol |
| LogP | -0.8054 |
| Topological Polar Surface Area | 332.22 Ų |
| Hydrogen Bond Donors | 13 |
| Hydrogen Bond Acceptors | 14 |
| Rotatable Bonds | 17 |
| Exact Mass | 1018.4405 |
| Monoisotopic Mass | 1018.4405 |
| Heavy Atoms | 71 |
| Complexity | 2395.2534 |
Chemical Identifiers
| CAS Number | 79517-01-4 |
|---|---|
| SMILES | C[C@H]([C@@H](CO)NC(=O)[C@@H]1CSSC[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)C(C)O)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)NC(=O)[C@@H](CC5=CC=CC=C5)N)O |
Product Overview
Octrotide (CAS 79517-01-4), with molecular formula C49H66N10O10S2 and molecular weight 1018.4405 g/mol. IUPAC: (4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-7-(1-hydroxyethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide.
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