Geometry & MOs

Info

ID:	178434
PubChem CID:	76330669
Reduced:	NO2C17H27 (1)
Stoich.:	AB2C17D27 (1)
Weight, g/mol:	595.241746
ΔH_f, kcal/mol:	-53.62
Dipole, Da:	1.25
IP(EA), eV:	-8.56(0.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(1S,2S,5S,6S,7S,8S,9R,12R)-7,8-diacetyloxy-5-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] pyridine-3-carboxylate

Drug info:

PubChemData

Smile

CCC(CC)CC1=CC=C(C=C1)OCCC/C=N/OC

DOS

IR

Vibrations