Geometry & MOs

Info

ID:

45276

PubChem CID:

10510478

Reduced:

IN4O13C57H81 (1)

Stoich.:

AB4C13D57E81 (1)

Weight, g/mol:

1176.322737

ΔHf, kcal/mol:

-467.62

Dipole, Da:

10.09

IP(EA), eV:

 -8.51(-1.23)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

hexamethyl (4R,14R,19R,29R,34R,44R)-6,12,21,27,36,42-hexaoxo-1,2,16,17,31,32-hexathia-5,13,20,28,35,43-hexazacyclopentatetracontane-4,14,19,29,34,44-hexacarboxylate

Drug info:

PubChemData

Smile

C[C@@H]1CC[C@H]2C[C@H](/C(=C/C=C/C=C/[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)O)C)/C)O)OC)C)C)/C)OCC5=CC(=C(C=C5)N=[N+]=[N-])[125I]

DOS

IR

Vibrations