Geometry & MOs

Info

ID:	53989
PubChem CID:	14719306
Reduced:	NO4C27H45 (1)
Stoich.:	AB4C27D45 (1)
Weight, g/mol:	461.350509
ΔH_f, kcal/mol:	-231.59
Dipole, Da:	6.18
IP(EA), eV:	-9.57(0.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-7-[3-[[2-(4-butylcyclohexyl)-2-hydroxyacetyl]amino]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid

Drug info:

PubChemData

Smile

CCCC1CCC(CC1)C(C(=O)N[C@H]2C[C@H]3C[C@@H]([C@@H]2C/C=C\CCCC(=O)O)C3(C)C)O

DOS

IR

Vibrations