Geometry & MOs

Info

ID:	18444
PubChem CID:	541037
Reduced:	BrO9C25H35 (1)
Stoich.:	AB9C25D35 (1)
Weight, g/mol:	558.14645
ΔH_f, kcal/mol:	-438.6
Dipole, Da:	3.97
IP(EA), eV:	-10.22(-0.91)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-(5,6,7-triacetyloxy-3-bromo-4b,8-dimethyl-2-oxo-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl)acetate

Drug info:

PubChemData

Smile

CC1C2CCC3C(C2(C(C(C1OC(=O)C)OC(=O)C)OC(=O)C)C)CC(C(=O)C3CC(=O)OC)Br

DOS

IR

Vibrations