Geometry & MOs

Info

ID:	134410
PubChem CID:	51693156
Reduced:	O8C17H23 (1)
Stoich.:	A8B17C23 (1)
Weight, g/mol:	356.147118
ΔH_f, kcal/mol:	-297.24
Dipole, Da:	1.4
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.780416
Charge, e:	0

Chem-info

IUPAC name:

(3S)-5-phenyl-3-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)CC[C@@H](CC(=O)[O-])O[C@H]2[C@@H]([C@@H]([C@@H]([C@@H](O2)CO)O)O)O

DOS

IR

Vibrations