Geometry & MOs

Info

ID:

418850

PubChem CID:

135106955

Reduced:

O6N7C36H41 (1)

Stoich.:

A6B7C36D41 (1)

Weight, g/mol:

663.374432

ΔHf, kcal/mol:

-99.0

Dipole, Da:

6.72

IP(EA), eV:

 -8.72(-0.92)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(6S,9R,12R,15S)-6-benzyl-4,9-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclooctadec-15-yl]-4-[(dimethylamino)methyl]benzamide

Drug info:

PubChemData

Smile

CN1C2=CC=CC=C2C(=N1)C(=O)N3C[C@@H]4C[C@H]3C(=O)NCCCCN(CCCNC(=O)C5=CC(=C(C=C5)OC)O4)C(=O)CC6=CN=CC=C6

DOS

IR

Vibrations