Geometry & MOs

Info

ID:	380198
PubChem CID:	134970559
Reduced:	ClN4H9C14 (1)
Stoich.:	AB4C9D14 (1)
Weight, g/mol:	449.277738
ΔH_f, kcal/mol:	99.43
Dipole, Da:	2.18
IP(EA), eV:	-8.82(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-[(3S,5R,10S,13S,17R)-3-acetyloxy-10,13-dimethyl-17-nitro-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanoate

Drug info:

PubChemData

Smile

C1=CNC2=NC=CC(=C21)N3C=CC4=C(C=CN=C43)Cl

DOS

IR

Vibrations