Geometry & MOs

Info

ID:

325787

PubChem CID:

126684962

Reduced:

O6N8C57H66 (1)

Stoich.:

A6B8C57D66 (1)

Weight, g/mol:

938.469061

ΔHf, kcal/mol:

-151.27

Dipole, Da:

1.86

IP(EA), eV:

 -8.39(-0.18)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl N-[(2S,3R)-3-methoxy-1-[(2S)-2-[6-[(2R)-11-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-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]pyrrolidin-1-yl]-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]6C7CCC(C7)N6C(=O)[C@H](C(C)C)NC(=O)OC)C=C2)C8=CC9=C(C=C8)N=C(N9)[C@@H]1C2CCC(C2)N1C(=O)[C@H](C(C)C)NC(=O)OC

DOS

IR

Vibrations