[Des-Thr-ol] Octreotide
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[Des-Thr-ol] Octreotide

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Category
Others
Catalog number
BAT-014382
Molecular Formula
C45H57N9O9S2
Molecular Weight
932.12
IUPAC Name
(4R,10S,13S,16S,19S)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxylic acid
Synonyms
Des-THR-ol-Octreotide
InChI
InChI=1S/C45H57N9O9S2/c1-26(55)38-44(61)53-37(45(62)63)25-65-64-24-36(52-39(56)31(47)20-27-12-4-2-5-13-27)43(60)50-34(21-28-14-6-3-7-15-28)41(58)51-35(22-29-23-48-32-17-9-8-16-30(29)32)42(59)49-33(40(57)54-38)18-10-11-19-46/h2-9,12-17,23,26,31,33-38,48,55H,10-11,18-22,24-25,46-47H2,1H3,(H,49,59)(H,50,60)(H,51,58)(H,52,56)(H,53,61)(H,54,57)(H,62,63)/t26-,31-,33+,34+,35+,36-,37+,38?/m1/s1
InChI Key
KDRDDUWNTUSPFR-MNXIQLQWSA-N
Canonical 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)N)C(=O)O)O
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