Geometry & MOs

Info

ID:	17105
PubChem CID:	484412
Reduced:	BrOC21H31 (1)
Stoich.:	ABC21D31 (1)
Weight, g/mol:	378.15583
ΔH_f, kcal/mol:	-69.11
Dipole, Da:	2.41
IP(EA), eV:	-8.75(0.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4aS,10aS)-6-bromo-7-methoxy-1,1,4a-trimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene

Drug info:

PubChemData

Smile

CC(C)C1=C2CC[C@@H]3[C@@](C2=CC(=C1OC)Br)(CCCC3(C)C)C

DOS

IR

Vibrations