Geometry & MOs

Info

ID:

161454

PubChem CID:

57391715

Reduced:

BrPN4O4C20H24 (1)

Stoich.:

ABC4D4E20F24 (1)

Weight, g/mol:

1085.59499

ΔHf, kcal/mol:

-131.61

Dipole, Da:

6.01

IP(EA), eV:

 -8.86(-0.59)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(3S,6S,9S,15S,18S,24S,26S)-26-amino-3-(3-aminopropyl)-15-[(1R)-1-hydroxyethyl]-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-heptoxyphenyl)phenyl]benzamide

Drug info:

PubChemData

Smile

CCOP(=O)(C(C1=CC=CC=C1Br)NNC(=O)C2=NN(C3=CC=CC=C32)C)OCC

DOS

IR

Vibrations