Desferrioxamine beta-Succinyl-Phenylalanine(1)-Octreotide
[CAS# 151956-24-0]

Identification

• Name: Desferrioxamine beta-Succinyl-Phenylalanine(1)-Octreotide
• Synonyms: Dfo-Sms; Gallium (67)-Dfo-Sms; Gallium (68)-Dfo-Sms
• Molecular Formula: C₇₈H₁₁₃GaN₁₆O₂₀S₂
• Molecular Weight: 1728.69
• CAS Registry Number: 151956-24-0
• SMILES: [68Ga+3].C1=C(C=CC=C1)CC(C(NC5C(NC(CC2=CC=CC=C2)C(NC(CC3=C[NH]C4=C3C=CC=C4)C(=O)NC(C(=O)NC(C(O)C)C(=O)NC(C(NC(C(O)C)CO)=O)CSSC5)CCCCN)=O)=O)=O)NC(=O)CCC(NCCCCCN([O-])C(=O)CCC(=O)NCCCCCN([O-])C(CCC(NCCCCCN([O-])C(=O)C)=O)=O)=O
• InChI: 1S/C78H113N16O20S2.Ga/c1-50(96)62(47-95)88-77(110)64-49-116-115-48-63(76(109)86-60(44-54-25-11-5-12-26-54)74(107)87-61(45-55-46-83-57-28-14-13-27-56(55)57)75(108)85-58(29-15-16-36-79)72(105)91-71(51(2)97)78(111)90-64)89-73(106)59(43-53-23-9-4-10-24-53)84-68(102)31-30-65(99)80-37-18-7-21-41-93(113)70(104)35-33-67(101)82-39-19-8-22-42-94(114)69(103)34-32-66(100)81-38-17-6-20-40-92(112)52(3)98;/h4-5,9-14,23-28,46,50-51,58-64,71,83,95-97H,6-8,15-22,29-45,47-49,79H2,1-3H3,(H,80,99)(H,81,100)(H,82,101)(H,84,102)(H,85,108)(H,86,109)(H,87,107)(H,88,110)(H,89,106)(H,90,111)(H,91,105);/q-3;+3/i;1-2
• InChIKey: RTRNGKJCEFNFNZ-ZQSXMSGHSA-N