Geometry & MOs

Info

ID:	138559
PubChem CID:	52385305
Reduced:	ON2C14H23 (1)
Stoich.:	AB2C14D23 (1)
Weight, g/mol:	416.219889
ΔH_f, kcal/mol:	-28.15
Dipole, Da:	5.14
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754957
Charge, e:	0

Chem-info

IUPAC name:

[2-[(8S,9S,10S,11S,13S,14S,17S)-11,17-dihydroxy-1,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

Drug info:

PubChemData

Smile

CCCCCC[NH2+]CC(=O)NC1=CC=CC=C1

DOS

IR

Vibrations