Geometry & MOs

Info

ID:

325773

PubChem CID:

126684885

Reduced:

O6N8C51H58 (1)

Stoich.:

A6B8C51D58 (1)

Weight, g/mol:

1012.605101

ΔHf, kcal/mol:

-44.19

Dipole, Da:

7.14

IP(EA), eV:

 -7.94(-0.74)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[(2S)-1-[(2S,3aS,7aS)-2-[6-[(2R)-11-[2-[(2S,3aS,7aS)-1-[(2S)-3-methyl-2-(methylcarbamoylamino)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-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]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylurea

Drug info:

PubChemData

Smile

CC(C)C(C(=O)N1CC[C@H]1C2=NC3=C(N2)C=C(C=C3)C4=CC5=CCC=C4CCC6=CC(=C(CC5)C=C6)C7=CC8=C(C=C7)N=C(N8)[C@@H]9CCN9C(=O)C(C(C)C)NC(=O)OC)NC(=O)OC

DOS

IR

Vibrations