Geometry & MOs

Info

ID:	53986
PubChem CID:	14719301
Reduced:	NSO3C33H49 (1)
Stoich.:	ABC3D33E49 (1)
Weight, g/mol:	539.343316
ΔH_f, kcal/mol:	-151.64
Dipole, Da:	5.09
IP(EA), eV:	-8.89(-0.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-7-[(1S,2S,3S,5R)-3-[[2-(3-butylcyclopentyl)-2-phenylsulfanylacetyl]amino]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid

Drug info:

PubChemData

Smile

CCCCC1CCC(C1)C(C(=O)NC2CC3CC(C2C/C=C/CCCC(=O)O)C3(C)C)SC4=CC=CC=C4

DOS

IR

Vibrations