Ilatreotide
(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-16-benzyl-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-19-[[(2R)-3-phenyl-2-[[(2R,3S,4R,5R)-2,3,5-trihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylamino]propanoyl]amino]-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
| Molecular Formula | C61H86N10O20S2 |
|---|---|
| Molecular Weight | 1343.5 g/mol |
| LogP | -2.5 |
| Topological Polar Surface Area | 538.0 A2 |
| Hydrogen Bond Donors | 20 |
| Hydrogen Bond Acceptors | 24 |
| Rotatable Bonds | 23 |
| Exact Mass | 1342.5461 |
| Heavy Atoms | 93 |
| Complexity | 2410.0 |
Chemical Identifiers
| CAS Number | 119719-11-8 |
|---|---|
| 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=CC=C4)NC(=O)C(CC5=CC=CC=C5)NCC6(C(C(C(CO6)O)OC7C(C(C(C(O7)CO)O)O)O)O)O)C(=O)NC(CO)C(C)O)O |
| InChIKey | FYSDQQZUTAKKQX-CULBQIHKSA-N |
📖 Product Overview
Ilatreotide (CAS: 119719-11-8) is a chemical compound with molecular formula C61H86N10O20S2 and molecular weight 1343.5 g/mol. Its IUPAC systematic name is (4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-16-benzyl-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-19-[[(2R)-3-phenyl-2-[[(2R,3S,4R,5R)-2,3,5-trihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylamino]propanoyl]amino]-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide.
FYSDQQZUTAKKQX-CULBQIHKSA-N.
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=CC=C4)NC(=O)C(CC5=CC=CC=C5)NCC6(C(C(C(CO6)O)OC7C(C(C(C(O7)CO)O)O)O)O)O)C(=O)NC(CO)C(C)O)O.
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