Geometry & MOs

Info

ID:	178437
PubChem CID:	76330680
Reduced:	OSF3N3C17H22 (1)
Stoich.:	ABC3D3E17F22 (1)
Weight, g/mol:	502.220283
ΔH_f, kcal/mol:	-164.67
Dipole, Da:	9.08
IP(EA), eV:	-8.53(-0.63)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(1R,4S,5S,6S,7S,9R,12R)-4-acetyl-5,12-diacetyloxy-6-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate

Drug info:

PubChemData

Smile

CC(C)CCC(C)C1=C(C=CS1)NC(=O)C2=CN(N=C2C(F)(F)F)C

DOS

IR

Vibrations