Geometry & MOs

Info

ID:	413421
PubChem CID:	135086370
Reduced:	BrClN2O2C13H16 (1)
Stoich.:	ABC2D2E13F16 (1)
Weight, g/mol:	388.370516
ΔH_f, kcal/mol:	-59.98
Dipole, Da:	3.58
IP(EA), eV:	-9.09(-0.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S,5S,8S,9S,10R,13S,14R,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)N/N=C(\CCl)/C1=CC=C(C=C1)Br

DOS

IR

Vibrations