Geometry & MOs

Info

ID:

325782

PubChem CID:

126684934

Reduced:

O6N8C59H70 (1)

Stoich.:

A6B8C59D70 (1)

Weight, g/mol:

1144.487431

ΔHf, kcal/mol:

-165.05

Dipole, Da:

1.69

IP(EA), eV:

 -8.39(-0.3)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl N-[(2S)-1-[(2S)-2-[5-[4-[(2R)-11-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylsulfonylpiperazin-2-yl]-1H-imidazol-5-yl]phenyl]-2-methyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phenyl]-1H-imidazol-2-yl]-4-methylsulfonylpiperazin-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=CC=C(C=C4)C5=CN=C(N5)[C@@H]6CCCCN6C(=O)[C@H](C(C)C)NC(=O)OC)C=C2)C7=CC=C(C=C7)C8=CN=C(N8)[C@@H]9CCCCN9C(=O)[C@H](C(C)C)NC(=O)OC

DOS

IR

Vibrations