Geometry & MOs

Info

ID:

215295

PubChem CID:

85084498

Reduced:

O13C44H62 (1)

Stoich.:

A13B44C62 (1)

Weight, g/mol:

798.431613

ΔHf, kcal/mol:

-596.65

Dipole, Da:

3.91

IP(EA), eV:

 -9.24(-0.58)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl N-[1-[6-(4-aminobutyl)-3-(naphthalen-2-ylmethyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-7-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate

Drug info:

PubChemData

Smile

CC1C(C(CC(O1)OC2CCC3(C4CC(C5(C(CCC5(C4(CC=C3C2)O)O)C(=O)C)C)OC(=O)C6=CC=CC=C6)C)OC)OC7CC(C(C(O7)C)OC(=O)C)OC

DOS

IR

Vibrations