Geometry & MOs

Info

ID:

181131

PubChem CID:

76715643

Reduced:

SN3O7C38H45 (1)

Stoich.:

AB3C7D38E45 (1)

Weight, g/mol:

701.313472

ΔHf, kcal/mol:

-186.7

Dipole, Da:

3.68

IP(EA), eV:

 -9.18(-0.44)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl 2-[18-[(6-methyl-1,3-benzothiazol-2-yl)oxy]-2,15-dioxo-4-(phenoxycarbamoyl)-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)CC2CCCCCC=CC3CC3(CC(=O)C4CC(CN4C2=O)OC5=NC6=CC=CC=C6O5)C(=O)NS(=O)(=O)C7(CC7)C

DOS

IR

Vibrations