Geometry & MOs

Info

ID:	127082
PubChem CID:	50990350
Reduced:	SN2O3C13H14 (1)
Stoich.:	AB2C3D13E14 (1)
Weight, g/mol:	400.334131
ΔH_f, kcal/mol:	-39.37
Dipole, Da:	4.08
IP(EA), eV:	-8.96(-0.91)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S,8S,9S,10R,13R,14S)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one

Drug info:

PubChemData

Smile

COC1=CC=CC=C1/C=C/2\C(=O)ON3CCNC3S2

DOS

IR

Vibrations