Geometry & MOs

Info

ID:

325786

PubChem CID:

126684947

Reduced:

O6N8C61H74 (1)

Stoich.:

A6B8C61D74 (1)

Weight, g/mol:

958.510532

ΔHf, kcal/mol:

-186.01

Dipole, Da:

4.15

IP(EA), eV:

 -8.66(-0.47)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl N-[(2S)-1-[(3S)-3-[6-[(2R)-11-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-2-methyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate

Drug info:

PubChemData

Smile

C[C@@H]1CC2=C(C=C(CCC3=C(C=C1C=C3)C4=CC5=C(C=C4)N=C(N5)[C@@H]6C[C@@H]7CCCC[C@@H]7N6C(=O)[C@H](C(C)C)NC(=O)OC)C=C2)C8=CC9=C(C=C8)N=C(N9)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@H](C(C)C)NC(=O)OC

DOS

IR

Vibrations