Geometry & MOs

Info

ID:

436716

PubChem CID:

135208047

Reduced:

NOH29C33 (2)

Stoich.:

ABC29D33 (2)

Weight, g/mol:

796.361636

ΔHf, kcal/mol:

112.25

Dipole, Da:

1.88

IP(EA), eV:

 -8.31(-0.74)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,5R,11S,22S)-22-[(2-acetamidoacetyl)amino]-N-(2-amino-2-oxoethyl)-5-benzyl-2-(1H-imidazol-5-ylmethyl)-3,6,9,15,18,23-hexaoxo-1,4,7,10,14,19-hexazacyclotricosane-11-carboxamide

Drug info:

PubChemData

Smile

CCC(C)(CC)C1=CC(=C(C(=C1)C2=CC3=C(C=C2)OC4=C3C=C(C=C4)C5=CC(=CC(=C5)N6C7=CC=CC=C7C8=CC=CC=C86)N9C1=CC=CC=C1C1=CC=CC=C19)OC(C)(CC)CC)C1=CC=CC=C1

DOS

IR

Vibrations