OctreoScan

Molecular Formula: C₆₃H₈₄InN₁₃O₁₉S₂

InChI: InChI=1/C63H87N13O19S2.In/c1-37(78)48(34-77)70-62(94)50-36-97-96-35-49(71-58(90)45(25-39-13-5-3-6-14-39)66-51(80)29-75(31-53(83)84)23-21-74(30-52(81)82)22-24-76(32-54(85)86)33-55(87)88)61(93)68-46(26-40-15-7-4-8-16-40)59(91)69-47(27-41-28-65-43-18-10-9-17-42(41)43)60(92)67-44(19-11-12-20-64)57(89)73-56(38(2)79)63(95)72-50;/h3-10,13-18,28,37-38,44-50,56,65,77-79H,11-12,19-27,29-36,64H2,1-2H3,(H,66,80)(H,67,92)(H,68,93)(H,69,91)(H,70,94)(H,71,90)(H,72,95)(H,73,89)(H,81,82)(H,83,84)(H,85,86)(H,87,88);/q;+3/p-3/fC63H83N13O19S2.In.H/h66-73H;;/q-4;m;+1

InChIKey: InChIKey=ONJXCGCIKIYAPL-AIXYUHAQCA
SMILES: [H+].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)NC(=O)CN(CCN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])C(=O)NC(CO)C(C)O)O.[In+3]

Names:
    D02108
    Indium In 111 pentetreotide (USP)
    Indium In 111 pentetreotide
    OctreoScan (TN)
    OctreoScan
    139096-04-1
    2-[2-[[1-[[10-(4-aminobutyl)-16-benzyl-4-(1,3-dihydroxybutan-2-ylcarbamoyl)-7-(1-hydroxyethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]carbamoyl]-2-phenyl-ethyl]carbamoylmethyl-(carboxylatomethyl)amino]ethyl-[2-(bis(carboxylatomethyl)amino)ethyl]amino]acetate; hydrogen(+1) cation; indium(+3) cation

Registries:
    PubChem CID 3081912
    PubChem ID 7849169