Geometry & MOs

Info

ID:	394631
PubChem CID:	135023334
Reduced:	O2N7C24H32 (1)
Stoich.:	A2B7C24D32 (1)
Weight, g/mol:	433.246438
ΔH_f, kcal/mol:	-11.15
Dipole, Da:	5.46
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.776902
Charge, e:	0

Chem-info

IUPAC name:

(2S,5S,6R,10R,11S)-5-benzyl-6-hydroxy-4,11-dimethyl-2-propan-2-yl-10-propyl-1,9-dioxa-4-azacyclododecane-3,8,12-trione

Drug info:

PubChemData

Smile

CC1=CC(=C(C(=C1)C)N2C=[N+]3[C@@H](CCC3=N2)CCC(=O)N[C@H](CC4=CN=CN4)C(=O)NC)C

DOS

IR

Vibrations