Ilatreotide
[CAS# 119719-11-8]

Identification

• Name: Ilatreotide
• Synonyms: (4R,7S,10S,13R,16S,19R)-10-(4-Aminobutyl)-7-(1-Hydroxyethyl)-N-[(1R,2R)-2-Hydroxy-1-(Hydroxymethyl)Propyl]-13-(1H-Indol-3-Ylmethyl)-6,9,12,15,18-Pentaoxo-16-(Phenylmethyl)-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)Tetrahydropyran-2-Yl]Oxy-Tetrahydropyran-2-Yl]Methylamino]Propanoyl]Amino]-1,2-Dithia-5,8,11,14,17-Pentazacycloicosane-4-Carboxamide; (4R,7S,10S,13R,16S,19R)-10-(4-Aminobutyl)-7-(1-Hydroxyethyl)-N-[(1R,2R)-2-Hydroxy-1-(Hydroxymethyl)Propyl]-13-(1H-Indol-3-Ylmethyl)-6,9,12,15,18-Pentaoxo-19-[[(2R)-1-Oxo-3-Phenyl-2-[[(2R,3S,4R,5R)-2,3,5-Trihydroxy-4-[[(2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)-2-Tetrahydropyranyl]Oxy]-2-Tetrahydropyranyl]Methylamino]Propyl]Amino]-16-(Phenylmethyl)-1,2-Dithia-5,8,11,14,17-Pentazacycloicosane-4-Carboxamide; (4R,7S,10S,13R,16S,19R)-10-(4-Aminobutyl)-16-(Benzyl)-7-(1-Hydroxyethyl)-N-[(1R,2R)-2-Hydroxy-1-Methylol-Propyl]-13-(1H-Indol-3-Ylmethyl)-6,9,12,15,18-Pentaketo-19-[[(2R)-3-Phenyl-2-[[(2R,3S,4R,5R)-2,3,5-Trihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-Methylol-Tetrahydropyran-2-Yl]Oxy-Tetrahydropyran-2-Yl]Methylamino]Propanoyl]Amino]-1,2-Dithia-5,8,11,14,17-Pentazacycloicosane-4-Carboxamide
• Molecular Formula: C₆₁H₈₆N₁₀O₂₀S₂
• Molecular Weight: 1343.53
• CAS Registry Number: 119719-11-8
• SMILES: [C@H]7(CC1=C[NH]C2=C1C=CC=C2)NC([C@H](CC3=CC=CC=C3)NC([C@@H](NC([C@@H](CC4=CC=CC=C4)NC[C@@]6([C@H]([C@H](O[C@H]5O[C@@H]([C@@H](O)[C@@H]([C@H]5O)O)CO)[C@H](O)CO6)O)O)=O)CSSC[C@H](NC([C@@H](NC([C@@H](NC7=O)CCCCN)=O)[C@@H](C)O)=O)C(N[C@@H]([C@@H](C)O)CO)=O)=O)=O
• InChI: 1S/C61H86N10O20S2/c1-31(74)42(25-72)68-58(86)44-29-93-92-28-43(69-54(82)39(21-33-13-5-3-6-14-33)64-30-61(88)52(80)51(45(76)27-89-61)91-60-50(79)49(78)48(77)46(26-73)90-60)57(85)66-40(22-34-15-7-4-8-16-34)55(83)67-41(23-35-24-63-37-18-10-9-17-36(35)37)56(84)65-38(19-11-12-20-62)53(81)71-47(32(2)75)59(87)70-44/h3-10,13-18,24,31-32,38-52,60,63-64,72-80,88H,11-12,19-23,25-30,62H2,1-2H3,(H,65,84)(H,66,85)(H,67,83)(H,68,86)(H,69,82)(H,70,87)(H,71,81)/t31-,32-,38+,39-,40+,41-,42-,43+,44+,45-,46-,47+,48-,49+,50-,51-,52+,60-,61-/m1/s1
• InChIKey: FYSDQQZUTAKKQX-CULBQIHKSA-N

Properties

• Density: 1.509g/cm³ (Cal.)
• Boiling point: 1665.89°C at 760 mmHg (Cal.)
• Flash point: 961.295°C (Cal.)