Geometry & MOs

Info

ID:

192863

PubChem CID:

78321588

Reduced:

N6O11C42H42 (1)

Stoich.:

A6B11C42D42 (1)

Weight, g/mol:

840.409163

ΔHf, kcal/mol:

-353.8

Dipole, Da:

21.74

IP(EA), eV:

 -9.27(-1.17)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl N-[(1S,4S,6R,7Z,11S,13R,14S,18R)-13-(methoxymethyl)-18-(7-methoxy-3-propan-2-ylquinoxalin-2-yl)oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1O)C(=O)NC2=C(C(=C(C=C2)C(=O)O)O)OC)NC(=O)C3=CC=C(C=C3)NC(=O)[C@H](CC#N)NC(=O)C4=CC=C(C=C4)NC(=O)C5CCCCCC5

DOS

IR

Vibrations