Geometry & MOs

Info

ID:	434840
PubChem CID:	135175813
Reduced:	O2C13H20 (1)
Stoich.:	A2B13C20 (1)
Weight, g/mol:	427.283492
ΔH_f, kcal/mol:	-99.06
Dipole, Da:	1.83
IP(EA), eV:	-8.71(0.55)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(1R,2R,5R,8R,11R,12S,15S,16S)-6-ethoxy-5-hydroxy-16-methyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadecanyl]-2-(triazol-1-yl)ethanone

Drug info:

PubChemData

Smile

CCC1=CC(=CC(=C1)C)OC(C)OCC

DOS

IR

Vibrations