Geometry & MOs

Info

ID:

181021

PubChem CID:

76715532

Reduced:

S2N4O7C48H58 (1)

Stoich.:

A2B4C7D48E58 (1)

Weight, g/mol:

683.287651

ΔHf, kcal/mol:

-186.33

Dipole, Da:

4.26

IP(EA), eV:

 -8.59(-1.02)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl 2-[18-(1,3-benzoxazol-2-yloxy)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)CC2CCCCCC=CC3CC3(CC(=O)C4CC(CN4C2=O)OC5=CC(=NC6=C5C=CC(=C6C)OC)C7=NC(=CS7)C(C)C)C(=O)NS(=O)(=O)C8(CC8)C

DOS

IR

Vibrations