Geometry & MOs

Info

ID:

325779

PubChem CID:

126684924

Reduced:

F2O6N8C55H64 (1)

Stoich.:

A2B6C8D55E64 (1)

Weight, g/mol:

1008.50103

ΔHf, kcal/mol:

-261.68

Dipole, Da:

8.94

IP(EA), eV:

 -8.62(-0.45)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[6-[(2R)-11-[2-[(2S,3aS,7aS)-1-[(2S)-3-cyano-2-(methoxycarbonylamino)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-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]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-cyano-1-oxopropan-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]6CCCN6C(=O)[C@H](C(C)C)NC(=O)OCCF)C=C2)C7=CC8=C(C=C7)N=C(N8)[C@@H]9CCCN9C(=O)[C@H](C(C)C)NC(=O)OCCF

DOS

IR

Vibrations