Geometry & MOs

Info

ID:

325765

PubChem CID:

126684848

Reduced:

O6N8C61H74 (1)

Stoich.:

A6B8C61D74 (1)

Weight, g/mol:

894.479232

ΔHf, kcal/mol:

-181.12

Dipole, Da:

2.41

IP(EA), eV:

 -8.57(-0.5)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl N-[(2S)-1-[(2S)-2-[5-[2-[11-[2-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]ethynyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

Drug info:

PubChemData

Smile

C[C@@H]1CC2=C(C=C(CCC3=CC=C1C=C3)C(=C2)C4=CC5=C(C=C4)N=C(N5)[C@@H]6CC7CCCCC7N6C(=O)[C@H](C(C)C)NC(=O)OC)C8=CC9=C(C=C8)N=C(N9)[C@@H]1CC2CCCCC2N1C(=O)[C@H](C(C)C)NC(=O)OC

DOS

IR

Vibrations