Geometry & MOs

Info

ID:	189053
PubChem CID:	77810061
Reduced:	N2O5C21H23 (1)
Stoich.:	A2B5C21D23 (1)
Weight, g/mol:	591.413503
ΔH_f, kcal/mol:	-133.28
Dipole, Da:	7.66
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.844455
Charge, e:	0

Chem-info

IUPAC name:

[2,3-dihydroxy-6-methyl-4-oxo-5-(phenylmethoxycarbonylamino)heptyl] octadecanoate

Drug info:

PubChemData

Smile

CCOC(CC1=CC=C(C=C1)OCC[N+]2=NC=C3C(=O)CC=CC3=C2)C(=O)O

DOS

IR

Vibrations