Analyte Name

DOTA-(Tyr3)-octreotate Acetate Salt

Molecular Formula

C65H90N14O19S2.xCH3COOH

Molecular Weight

1495.68

SMILES

O=C([C@@H](CC1=CNC2=C1C=CC=C2)NC([C@H](CC3=CC=C(C=C3)O)NC([C@@]([H])(NC([C@@H](CC4=CC=CC=C4)NC(CN(CCN(CC(O)=O)CCN(CC5)CC(O)=O)CCN5CC(O)=O)=O)=O)CSSC[C@H](NC6=O)C(N[C@@H]([C@@H](C)O)C(O)=O)=O)=O)=O)N[C@@]([H])(CCCCN)C(N[C@]6([C@@H](C)O)[H])=O.[CH3COOH]

InChI

InChI=1S/C65H90N14O19S2.C2H4O2/c1-38(80)56-64(96)73-51(63(95)75-57(39(2)81)65(97)98)37-100-99-36-50(72-59(91)47(28-40-10-4-3-5-11-40)68-52(83)32-76-20-22-77(33-53(84)85)24-26-79(35-55(88)89)27-25-78(23-21-76)34-54(86)87)62(94)70-48(29-41-15-17-43(82)18-16-41)60(92)71-49(30-42-31-67-45-13-7-6-12-44(42)45)61(93)69-46(58(90)74-56)14-8-9-19-66;1-2(3)4/h3-7,10-13,15-18,31,38-39,46-51,56-57,67,80-82H,8-9,14,19-30,32-37,66H2,1-2H3,(H,68,83)(H,69,93)(H,70,94)(H,71,92)(H,72,91)(H,73,96)(H,74,90)(H,75,95)(H,84,85)(H,86,87)(H,88,89)(H,97,98);1H3,(H,3,4)/t38-,39-,46+,47-,48+,49-,50+,51+,56+,57+;/m1./s1

IUPAC

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 salt

Alternate CAS Number

177943-88-3monoacetate: 177943-89-4

Storage Temperature

-20°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat