Geometry & MOs

Info

ID:

325791

PubChem CID:

126684987

Reduced:

O3N4C40H48 (1)

Stoich.:

A3B4C40D48 (1)

Weight, g/mol:

618.356991

ΔHf, kcal/mol:

-82.34

Dipole, Da:

1.82

IP(EA), eV:

 -8.39(-0.07)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[6-(11-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-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@@H]7CCCC[C@@H]7N6C(=O)[C@H](C(C)C)NC(=O)OC)C=C2)C

DOS

IR

Vibrations