Geometry & MOs

Info

ID:

325768

PubChem CID:

126684862

Reduced:

S2N8O8C51H58 (1)

Stoich.:

A2B8C8D51E58 (1)

Weight, g/mol:

1074.485974

ΔHf, kcal/mol:

-199.48

Dipole, Da:

6.42

IP(EA), eV:

 -8.56(-0.45)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl N-[(2S)-1-[(6S)-6-[5-[4-[(2R)-11-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-5-azaspiro[2.4]heptan-6-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]-5-azaspiro[2.4]heptan-5-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]6COCN6C(=O)[C@H](CCSC)NC(=O)OC)C=C2)C7=CC8=C(C=C7)N=C(N8)[C@@H]9COCN9C(=O)[C@H](CCSC)NC(=O)OC

DOS

IR

Vibrations