DOTA-biotin

Structure Molecule image
Relationships Total Number of functionally related protein(s) : 1
Total Number of Articles : 1
PubChem 169494458
Molecular Formula

C36H54N8O11S

SMILES

CN(CC(=O)NC1=CC=C(C=C1)CC2CN(CCN(CCN(CCN2CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)C(=O)CCCC[C@H]3[C@@H]4[C@H](CS3)NC(=O)N4

InChI

InChI=1S/C36H54N8O11S/c1-40(30(46)5-3-2-4-28-35-27(23-56-28)38-36(55)39-35)18-29(45)37-25-8-6-24(7-9-25)16-26-17-43(21-33(51)52)13-12-41(19-31(47)48)10-11-42(20-32(49)50)14-15-44(26)22-34(53)54/h6-9,26-28,35H,2-5,10-23H2,1H3,(H,37,45)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H2,38,39,55)/t26?,27-,28-,35-/m0/s1

synonyms
  • DOTA-biotin
  • HY-163039
  • CS-0908751
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Properties
Property Value
MW 806.9 g/mol
HBD 7
HBA 16
Rotatable Bond Count 18
Exact Mass 806.36327574 g/mol
Monoisotopic Mass 806.36327574 g/mol
Heavy Atom Count 56
Isotope Atom Count 0
Atom Stereo Count 4
Covalent Unit Count 1
Complexity 1390
xlogp -9.3
Topological Polar Surface Area 278