Geometry & MOs

Info

ID:	45208
PubChem CID:	10509398
Reduced:	NPO7C44H85 (1)
Stoich.:	ABC7D44E85 (1)
Weight, g/mol:	774.637355
ΔH_f, kcal/mol:	-386.33
Dipole, Da:	1.69
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.761361
Charge, e:	0

Chem-info

IUPAC name:

[(2S)-3-[(3,4-dimethoxyphenyl)methoxy]-2-octadecanoyloxypropyl] octadecanoate

Drug info:

PubChemData

Smile

CCCCCCCCCCCCCCCCCCOC[C@@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC

DOS

IR

Vibrations