Geometry & MOs

Info

ID:

325771

PubChem CID:

126684881

Reduced:

S2O6N8C55H62 (1)

Stoich.:

A2B6C8D55E62 (1)

Weight, g/mol:

972.526182

ΔHf, kcal/mol:

-108.49

Dipole, Da:

7.42

IP(EA), eV:

 -8.35(-0.18)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl N-[1-[(3S)-3-[6-[11-[2-[(3S)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.2]octan-3-yl]-3H-benzimidazol-5-yl]-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=CC5=C(C=C4)N=C(N5)[C@@H]6C=C(CN6C(=O)[C@H](CCSC)NC(=O)OC)C)C=C2)C7=CC8=C(C=C7)N=C(N8)[C@@H]9C=C(CN9C(=O)[C@H](CCSC)NC(=O)OC)C

DOS

IR

Vibrations