Geometry & MOs

Info

ID:	189608
PubChem CID:	77880023
Reduced:	N4O6C26H27 (1)
Stoich.:	A4B6C26D27 (1)
Weight, g/mol:	560.27125
ΔH_f, kcal/mol:	-102.45
Dipole, Da:	8.79
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 2.257575
Charge, e:	0

Chem-info

IUPAC name:

8-hydroxyoctyl 5-bromo-5-[5-hydroxy-4-(3-hydroxyoct-1-enyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoate

Drug info:

PubChemData

Smile

CCC(=O)NC1=C(C=C2C(=C1)N=C3C=C4C(=C(C3O2)NC(=O)CC)[N+](=C5C=CC=CC5O4)OC)OC

DOS

IR

Vibrations