Geometry & MOs

Info

ID:	421450
PubChem CID:	135116033
Reduced:	O2N3C13H21 (1)
Stoich.:	A2B3C13D21 (1)
Weight, g/mol:	664.300933
ΔH_f, kcal/mol:	-45.78
Dipole, Da:	3.8
IP(EA), eV:	-8.94(-0.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R,9R,12S,15S,17R)-17-hydroxy-3-(1H-indol-3-ylmethyl)-12-methyl-9-phenyl-7-(2-phenylacetyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone

Drug info:

PubChemData

Smile

CC1=NC(=NO1)CN(C)C2C[C@@H]3CC(C[C@@H]3C2)O

DOS

IR

Vibrations