Geometry & MOs

Info

ID:	134408
PubChem CID:	51693130
Reduced:	O6C22H31 (1)
Stoich.:	A6B22C31 (1)
Weight, g/mol:	356.147118
ΔH_f, kcal/mol:	-227.84
Dipole, Da:	1.93
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755239
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC[C@@H]2[C@@]([C@@H]1C[C@@]34[C@@H]([C@@H](C(=C)[C@@H]([C@@H]3O4)O)O)O)(CCC[C@@]2(C)C(=O)[O-])C

DOS

IR

Vibrations