Geometry & MOs

Info

ID:

325769

PubChem CID:

126684866

Reduced:

S2O6N8C61H70 (1)

Stoich.:

A2B6C8D61E70 (1)

Weight, g/mol:

986.541832

ΔHf, kcal/mol:

-95.39

Dipole, Da:

4.1

IP(EA), eV:

 -8.61(-0.62)

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[2.2.2]octan-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[2.2.2]octan-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=CC=C(C=C4)C5=CN=C(N5)[C@@H]6CC7(CC7)CN6C(=O)[C@H](CCSC)NC(=O)OC)C=C2)C8=CC=C(C=C8)C9=CN=C(N9)[C@@H]1CC2(CC2)CN1C(=O)[C@H](CCSC)NC(=O)OC

DOS

IR

Vibrations