Geometry & MOs

Info

ID:

223332

PubChem CID:

85334878

Reduced:

NO46C95H149 (1)

Stoich.:

AB46C95D149 (1)

Weight, g/mol:

2055.421712

ΔHf, kcal/mol:

-2092.52

Dipole, Da:

9.86

IP(EA), eV:

 -9.8(-0.79)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-amino-2-[2-[[2-[[6-amino-2-[[6-amino-2-[2-[[2-[[6-amino-2-[[6-amino-2-[[2-[[6-amino-2-[[6-amino-2-[2-[[2-[[6-amino-2-[[6-amino-2-[2-[(2-amino-3-phenylpropanoyl)amino]propanoylamino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]hexanoic acid

Drug info:

PubChemData

Smile

CC1C(C(C(C(O1)OC2C(OC(C(C2O)NC(=O)C)O)COC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CC(C7(C6CC(C(C7)OC(=O)C(=CC(C=C)OC8C(C(C(C(O8)C)OC(=O)C(=CCCC(C)(C=C)O)CO)O)O)CO)(C)C)C(=O)OC9C(C(C(C(O9)CO)OC1C(C(C(C(O1)C)OC1C(C(C(C(O1)CO)O)O)O)OC1C(C(C(CO1)O)O)O)O)O)O)O)C)C)C)O)O)OC1C(C(C(CO1)O)O)O

DOS

IR

Vibrations