12-(4'-azido-2'-nitrophenoxy)dodecanoyl-coenzyme A

Structure Molecule image
Relationships Total Number of functionally related protein(s) : 108
Total Number of Articles : 102
PubChem 3083159
Molecular Formula

C39H60N11O20P3S

SMILES

CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCOC4=C(C=C(C=C4)N=[N+]=[N-])[N+](=O)[O-])O

InChI

InChI=1S/C39H60N11O20P3S/c1-39(2,22-67-73(63,64)70-72(61,62)66-21-28-33(69-71(58,59)60)32(53)38(68-28)49-24-46-31-35(40)44-23-45-36(31)49)34(54)37(55)43-16-15-29(51)42-17-19-74-30(52)12-10-8-6-4-3-5-7-9-11-18-65-27-14-13-25(47-48-41)20-26(27)50(56)57/h13-14,20,23-24,28,32-34,38,53-54H,3-12,15-19,21-22H2,1-2H3,(H,42,51)(H,43,55)(H,61,62)(H,63,64)(H2,40,44,45)(H2,58,59,60)/t28-,32-,33-,34+,38-/m1/s1

synonyms
  • And-coa
  • Coa, and-
  • 130766-07-3
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Properties
Property Value
MW 1127.9 g/mol
HBD 9
HBA 27
Rotatable Bond Count 34
Exact Mass 1127.29496551 g/mol
Monoisotopic Mass 1127.29496551 g/mol
Heavy Atom Count 74
Isotope Atom Count 0
Atom Stereo Count 5
Covalent Unit Count 1
Complexity 2030
xlogp 1
Topological Polar Surface Area 458