Geometry & MOs

Info

ID:

325770

PubChem CID:

126684879

Reduced:

O6N8C59H70 (1)

Stoich.:

A6B8C59D70 (1)

Weight, g/mol:

994.423374

ΔHf, kcal/mol:

-170.75

Dipole, Da:

4.14

IP(EA), eV:

 -8.5(-0.34)

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]-4-methyl-2,5-dihydropyrrol-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]-4-methyl-2,5-dihydropyrrol-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]6C7CCC(N6C(=O)[C@H](C(C)C)NC(=O)OC)CC7)C=C2)C8=CC9=C(C=C8)N=C(N9)[C@@H]1C2CCC(N1C(=O)[C@H](C(C)C)NC(=O)OC)CC2

DOS

IR

Vibrations