Geometry & MOs

Info

ID:

15679

PubChem CID:

447263

Reduced:

CoPN13O14C62H92 (1)

Stoich.:

ABC13D14E62F92 (1)

Weight, g/mol:

1332.595625

ΔHf, kcal/mol:

-504.83

Dipole, Da:

60.03

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 5.205423

Charge, e:

 -4

Chem-info

IUPAC name:

cobalt;[(2S,3R,4R,5R)-5-(5,6-dimethylbenzimidazol-1-ium-3-id-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R)-1-[3-[(1R,2S,3S,5Z,7S,9E,12S,13S,14Z,17S,18R,19S)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,4,7,11,12,16,17-octahydrocorrin-21,22,23,24-tetraid-3-yl]propanoylamino]propan-2-yl] hydrogen phosphate

Drug info:

PubChemData

Smile

CC1=CC2=C(C=C1C)[N+](=C[N-]2)[C@H]3[C@@H]([C@H]([C@@H](O3)CO)OP(=O)(O)O[C@H](C)CNC(=O)CC[C@]4([C@@H]([C@@H]5[C@@]6([C@]([C@@H](C([N-]6)/C(=C\7/[C@@]([C@@H](C([N-]7)/C=C/8\C([C@@H](/C(=C(/C4[N-]5)\C)/[N-]8)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)/C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[Co]

DOS

IR

Vibrations