Geometry & MOs

Info

ID:	79645
PubChem CID:	49829828
Reduced:	SO2N3C24H28 (1)
Stoich.:	AB2C3D24E28 (1)
Weight, g/mol:	413.292994
ΔH_f, kcal/mol:	6.95
Dipole, Da:	8.36
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.995388
Charge, e:	0

Chem-info

IUPAC name:

[(10S,13S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 3-pyrrolidin-1-ylpropanoate

Drug info:

PubChemData

Smile

CC1C[NH+](CC2=C(O1)C=CC(=C2)C)CCC(=O)NCC3=CSC(=N3)C4=CC=CC=C4

DOS

IR

Vibrations