Geometry & MOs

Info

ID:	59091
PubChem CID:	24770858
Reduced:	O5C17H22 (2)
Stoich.:	A5B17C22 (2)
Weight, g/mol:	412.236208
ΔH_f, kcal/mol:	-381.65
Dipole, Da:	4.5
IP(EA), eV:	-9.42(-0.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl] 3-(dipropylcarbamoyl)benzoate

Drug info:

PubChemData

Smile

CCC(C)C(=O)O[C@H]1[C@@H]([C@@H](C(=C)[C@]23[C@@]1([C@@H](C[C@H]2O3)C4=COC=C4)C)[C@]5(C=CC(=O)OC([C@@H]5CC(=O)OC)(C)C)C)OC(=O)C

DOS

IR

Vibrations