Geometry & MOs

Info

ID:	398598
PubChem CID:	135034182
Reduced:	NO5C18H19 (1)
Stoich.:	AB5C18D19 (1)
Weight, g/mol:	426.219495
ΔH_f, kcal/mol:	-163.19
Dipole, Da:	6.81
IP(EA), eV:	-9.72(-0.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(8R,9S,13R,14S,16E)-3-methoxy-16-[3-(4-methoxyphenyl)prop-2-ynylidene]-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one

Drug info:

PubChemData

Smile

CCOC(=O)C1[C@H]2C1(C(=O)CC2)N3[C@@H](COC3=O)C4=CC=CC=C4

DOS

IR

Vibrations