Geometry & MOs

Info

ID:

325776

PubChem CID:

126684891

Reduced:

O3N4C26H31 (2)

Stoich.:

A3B4C26D31 (2)

Weight, g/mol:

910.510532

ΔHf, kcal/mol:

-156.11

Dipole, Da:

6.5

IP(EA), eV:

 -8.64(-0.4)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl N-[(2S)-1-[(2S)-2-[5-[(2R)-11-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-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-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

Drug info:

PubChemData

Smile

CC(C)C(C(=O)N1CCC[C@H]1C2=NC3=C(N2)C=C(C=C3)/C/4=C/C(=C)CCC5=C(C=C(CCC4=C)C=C5)C6=CC7=C(C=C6)N=C(N7)[C@@H]8CCCN8C(=O)C(C(C)C)NC(=O)OC)NC(=O)OC

DOS

IR

Vibrations