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Details

Stereochemistry ABSOLUTE
Molecular Formula C49H65IN10O11S2
Molecular Weight 1165.137
Optical Activity UNSPECIFIED
Defined Stereocenters 10 / 10
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of TYR(3)-OCTREOTIDE I-131

SMILES

[H][C@]1(NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@H](CC4=CC=C(O)C([131I])=C4)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)N[C@H](CO)[C@@H](C)O)NC(=O)[C@H](N)CC5=CC=CC=C5)[C@@H](C)O

InChI

InChIKey=HAEDWNRNLYOMDG-SVQYCKJUSA-N
InChI=1S/C49H65IN10O11S2/c1-26(62)38(23-61)57-48(70)40-25-73-72-24-39(58-43(65)33(52)19-28-10-4-3-5-11-28)47(69)55-36(20-29-15-16-41(64)32(50)18-29)45(67)56-37(21-30-22-53-34-13-7-6-12-31(30)34)46(68)54-35(14-8-9-17-51)44(66)60-42(27(2)63)49(71)59-40/h3-7,10-13,15-16,18,22,26-27,33,35-40,42,53,61-64H,8-9,14,17,19-21,23-25,51-52H2,1-2H3,(H,54,68)(H,55,69)(H,56,67)(H,57,70)(H,58,65)(H,59,71)(H,60,66)/t26-,27-,33-,35+,36+,37-,38-,39+,40+,42+/m1/s1/i50+4

HIDE SMILES / InChI

Approval Year

Name Type Language
TYR(3)-OCTREOTIDE I-131
Common Name English
L-CYSTEINAMIDE, D-PHENYLALANYL-L-CYSTEINYL-3-(IODO-131I)-L-TYROSYL-D-TRYPTOPHYL-L-LYSYL-L-THREONYL-N-((1R,2R)-2-HYDROXY-1-(HYDROXYMETHYL)PROPYL)-, CYCLIC (2->7)-DISULFIDE
Systematic Name English
(131I-TYR3)OCTREOTIDE
Common Name English
Code System Code Type Description
PUBCHEM
124220575
Created by admin on Sat Dec 16 13:27:27 GMT 2023 , Edited by admin on Sat Dec 16 13:27:27 GMT 2023
PRIMARY
FDA UNII
40294HQG39
Created by admin on Sat Dec 16 13:27:27 GMT 2023 , Edited by admin on Sat Dec 16 13:27:27 GMT 2023
PRIMARY
CAS
187810-07-7
Created by admin on Sat Dec 16 13:27:27 GMT 2023 , Edited by admin on Sat Dec 16 13:27:27 GMT 2023
PRIMARY