Geometry & MOs

Info

ID:	53985
PubChem CID:	14719300
Reduced:	NSO3C29H41 (1)
Stoich.:	ABC3D29E41 (1)
Weight, g/mol:	539.343316
ΔH_f, kcal/mol:	-138.89
Dipole, Da:	0.81
IP(EA), eV:	-8.63(-0.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1([C@@H]2C[C@H]1[C@@H]([C@H](C2)NC(=O)C(C3CCCC3)SC4=CC=CC=C4)C/C=C\CCCC(=O)O)C

DOS

IR

Vibrations