Geometry & MOs

Info

ID:

15621

PubChem CID:

446180

Reduced:

N4O14C45H60 (1)

Stoich.:

A4B14C45D60 (1)

Weight, g/mol:

880.410603

ΔHf, kcal/mol:

-594.57

Dipole, Da:

10.18

IP(EA), eV:

 -8.67(-1.07)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[(1R,2S,3S,5Z,7S,8S,9Z,13R,14Z,17R,18R,19R)-3,13,17-tris(2-carboxyethyl)-2,7,18-tris(carboxymethyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoic acid

Drug info:

PubChemData

Smile

C/C/1=C/2\[C@@]([C@@H](/C(=C/C3=N/C(=C(\C4=N[C@H]([C@@H]([C@@]4(C)CCC(=O)O)CC(=O)O)[C@]5([C@@]([C@@H](C1=N5)CCC(=O)O)(C)CC(=O)O)C)/C)/[C@@H](C3(C)C)CCC(=O)O)/N2)CCC(=O)O)(C)CC(=O)O

DOS

IR

Vibrations