Geometry & MOs

Info

ID:	79663
PubChem CID:	49829899
Reduced:	BrNO3C21H22 (1)
Stoich.:	ABC3D21E22 (1)
Weight, g/mol:	416.24975
ΔH_f, kcal/mol:	-105.8
Dipole, Da:	4.4
IP(EA), eV:	-9.32(-0.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(10S,13S,17S)-10,13-dimethyl-17-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol

Drug info:

PubChemData

Smile

CC(C(=O)NC1CCCC2=CC=CC=C12)OC(=O)CC3=CC=C(C=C3)Br

DOS

IR

Vibrations