Geometry & MOs

Info

ID:	159271
PubChem CID:	57269394
Reduced:	NO2C10H13 (1)
Stoich.:	AB2C10D13 (1)
Weight, g/mol:	434.212695
ΔH_f, kcal/mol:	-45.11
Dipole, Da:	2.06
IP(EA), eV:	-9.06(-0.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCCC(=O)ONC1=CC=CC=C1

DOS

IR

Vibrations