Geometry & MOs

Info

ID:

215384

PubChem CID:

85084650

Reduced:

N6O7C50H66 (1)

Stoich.:

A6B7C50D66 (1)

Weight, g/mol:

864.314611

ΔHf, kcal/mol:

-314.61

Dipole, Da:

7.92

IP(EA), eV:

 -9.51(-0.09)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

22-amino-19-(2-carboxyethyl)-10-(carboxymethyl)-16-(1H-indol-3-ylmethyl)-13-(2-methylpropyl)-6,9,12,15,18,21-hexaoxo-7-propan-2-yl-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxylic acid

Drug info:

PubChemData

Smile

CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)O)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC(C)C)NC(=O)C(CC3=CC=CC=C3)NC(=O)NC45CC6CC(C4)CC(C6)C5

DOS

IR

Vibrations