Geometry & MOs

Info

ID:	13047
PubChem CID:	220347
Reduced:	O3C21H28 (1)
Stoich.:	A3B21C28 (1)
Weight, g/mol:	328.203845
ΔH_f, kcal/mol:	-144.33
Dipole, Da:	2.76
IP(EA), eV:	-9.34(-0.37)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl (1R,4aS,10aR)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate

Drug info:

PubChemData

Smile

CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@@H]3CC2=O)(C)C(=O)OC)C

DOS

IR

Vibrations