Geometry & MOs

Info

ID:	82256
PubChem CID:	49855814
Reduced:	O3C18H20 (1)
Stoich.:	A3B18C20 (1)
Weight, g/mol:	398.241687
ΔH_f, kcal/mol:	-95.15
Dipole, Da:	6.06
IP(EA), eV:	-9.41(-0.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E,2S,10R)-11-methoxy-3,7,11-trimethyl-1-(5-nitro-1H-pyrrol-3-yl)dodec-6-ene-2,3,10-triol

Drug info:

PubChemData

Smile

C[C@@H]1C[C@H]2C[C@H]([C@@H]3[C@]2(C(=C1)C(=O)O3)O)CC4=CC=CC=C4

DOS

IR

Vibrations