Geometry & MOs

Info

ID:

325788

PubChem CID:

126684977

Reduced:

N8O8C53H62 (1)

Stoich.:

A8B8C53D62 (1)

Weight, g/mol:

942.392074

ΔHf, kcal/mol:

-235.86

Dipole, Da:

5.62

IP(EA), eV:

 -8.41(-0.12)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl N-[(2S)-1-[(2S)-2-[6-[(2R)-11-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]azetidin-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-benzimidazol-2-yl]azetidin-1-yl]-4-methylsulfanyl-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]6CCCN6C(=O)[C@H]([C@@H](C)OC)NC(=O)OC)C=C2)C7=CC8=C(C=C7)N=C(N8)[C@@H]9CCCN9C(=O)[C@H]([C@@H](C)OC)NC(=O)OC

DOS

IR

Vibrations