Geometry & MOs

Info

ID:

150304

PubChem CID:

53789992

Reduced:

SN3O6C22H29 (1)

Stoich.:

AB3C6D22E29 (1)

Weight, g/mol:

873.28286

ΔHf, kcal/mol:

-232.69

Dipole, Da:

3.29

IP(EA), eV:

 -9.28(-0.21)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[11-[3-(diaminomethylideneamino)propyl]-14-[4-[3-(4-hydroxy-2-(125I)iodanylphenyl)propanoylamino]butyl]-10,12-dimethyl-4,7,13,16-tetraoxo-3,6,9,12,15-pentazabicyclo[15.3.1]henicosa-1(21),9,17,19-tetraen-5-yl]acetic acid

Drug info:

PubChemData

Smile

CC1([C@@](N2[C@H](S1)CC2=O)(C(=O)OCOC(=O)C(C)(C)C)NC(=O)C(C3=CC=CC=C3)N)C

DOS

IR

Vibrations