Geometry & MOs

Info

ID:	43247
PubChem CID:	10320159
Reduced:	N2O4C25H32 (1)
Stoich.:	A2B4C25D32 (1)
Weight, g/mol:	424.26136
ΔH_f, kcal/mol:	-129.49
Dipole, Da:	4.58
IP(EA), eV:	-8.88(-0.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R,3R,4aR,10aR)-4a-ethyl-7-(4-hydroxybutoxy)-3-methyl-2-phenyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3-diol

Drug info:

PubChemData

Smile

CCCCN1C[C@@H]2C=C(C=C[C@]23[C@]1(C(=O)N(C3)CC4=CC=CC=C4)C(=O)OCC)OC

DOS

IR

Vibrations