Geometry & MOs

Info

ID:

15529

PubChem CID:

443257

Reduced:

CoN4O16C45H53 (1)

Stoich.:

AB4C16D45E53 (1)

Weight, g/mol:

964.27885

ΔHf, kcal/mol:

-588.49

Dipole, Da:

23.06

IP(EA), eV:

 -10.49(-5.2)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

cobalt(2+);3-[(4R,10S,14S,18S,19S)-4,8,13-tris(2-carboxyethyl)-3,9,14-tris(carboxymethyl)-4,10,14,19,23-pentamethyl-21-oxo-22-oxa-24,26,27-triaza-25-azanidahexacyclo[15.6.1.12,5.17,10.112,15.01,19]heptacosa-2(27),5,7(26),8,12,15,17(24)-heptaen-18-yl]propanoic acid

Drug info:

PubChemData

Smile

CC1C23C4=NC(=CC5=N[C@@](CC6=C([C@](C(=CC(=N2)[C@H]([C@@]3(CC(=O)O1)C)CCC(=O)O)[N-]6)(C)CC(=O)O)CCC(=O)O)(C(=C5CCC(=O)O)CC(=O)O)C)[C@](C4CC(=O)O)(C)CCC(=O)O.[Co+2]

DOS

IR

Vibrations