Geometry & MOs

Info

ID:

185439

PubChem CID:

77300350

Reduced:

SN6O7C47H48 (1)

Stoich.:

AB6C7D47E48 (1)

Weight, g/mol:

763.443922

ΔHf, kcal/mol:

-112.21

Dipole, Da:

11.97

IP(EA), eV:

 -8.71(-1.3)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl [5-[1-[tert-butyl(dimethyl)silyl]oxy-2-[6-[4-(4-nitrophenyl)butoxy]hexoxycarbonylamino]ethyl]-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-8-yl] carbonate

Drug info:

PubChemData

Smile

CC1=CC(=CC2=C(C(=CN=C12)C(=O)N)NC3=CC(=CC=C3)OC)S(=O)(=O)C4=CC=CC(=C4)CN(C)C5=CC=CC(=C5)CC(C)(C)NCC(C6=CC=C(C7=NC(=O)C=CC67)O)O

DOS

IR

Vibrations