Geometry & MOs

Info

ID:	308190
PubChem CID:	125317237
Reduced:	ClNO2H6C9 (1)
Stoich.:	ABC2D6E9 (1)
Weight, g/mol:	442.20415
ΔH_f, kcal/mol:	-19.77
Dipole, Da:	3.66
IP(EA), eV:	-9.74(-2.19)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(3S,5R,6S,8R,9R,10R,13S,14R,16S,17R)-17-acetyl-5,6-dichloro-10,13,16-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate

Drug info:

PubChemData

Smile

C1=CC2=NC(=O)[C@H](C=C2C=C1Cl)O

DOS

IR

Vibrations