Geometry & MOs

Info

ID:	142
PubChem CID:	2180
Reduced:	NO11C20H27 (1)
Stoich.:	AB11C20D27 (1)
Weight, g/mol:	457.158411
ΔH_f, kcal/mol:	-436.06
Dipole, Da:	4.19
IP(EA), eV:	-10.11(-0.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-phenyl-2-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyacetonitrile

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C(C#N)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O

DOS

IR

Vibrations