Geometry & MOs

Info

ID:	47085
PubChem CID:	10529473
Reduced:	PC30H32 (1)
Stoich.:	AB30C32 (1)
Weight, g/mol:	503.230788
ΔH_f, kcal/mol:	150.56
Dipole, Da:	8.01
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.944677
Charge, e:	0

Chem-info

IUPAC name:

3-[(2S,3R,4S,5S)-5-[(1R)-1-hydroxy-2-phenylmethoxyethyl]-3,4-bis(phenylmethoxy)oxolan-2-yl]oxypropanenitrile

Drug info:

PubChemData

Smile

CCCCCC#CCC#CCC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3

DOS

IR

Vibrations