Geometry & MOs

Info

ID:	53982
PubChem CID:	14719296
Reduced:	ClNO3C27H44 (1)
Stoich.:	ABC3D27E44 (1)
Weight, g/mol:	525.327666
ΔH_f, kcal/mol:	-199.36
Dipole, Da:	4.29
IP(EA), eV:	-9.55(0.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-7-[6,6-dimethyl-3-[[2-phenylsulfanyl-2-(3-propylcyclopentyl)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid

Drug info:

PubChemData

Smile

CCCCC1CCC(C1)C(C(=O)N[C@H]2C[C@H]3C[C@@H]([C@@H]2C/C=C\CCCC(=O)O)C3(C)C)Cl

DOS

IR

Vibrations