Geometry & MOs

Info

ID:	7331
PubChem CID:	72174
Reduced:	NSO6C33H45 (1)
Stoich.:	ABC6D33E45 (1)
Weight, g/mol:	583.296759
ΔH_f, kcal/mol:	-272.1
Dipole, Da:	3.38
IP(EA), eV:	-8.63(-0.45)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-benzamidophenyl) 7-[(1S,2R,3R)-3-hydroxy-2-(2-hydroxy-2-methylheptyl)sulfanyl-5-oxocyclopentyl]heptanoate

Drug info:

PubChemData

Smile

CCCCCC(C)(CS[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)OC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3)O)O

DOS

IR

Vibrations