Geometry & MOs

Info

ID:

15902

PubChem CID:

454760

Reduced:

SN3O6C29H45 (1)

Stoich.:

AB3C6D29E45 (1)

Weight, g/mol:

563.302907

ΔHf, kcal/mol:

-297.73

Dipole, Da:

5.71

IP(EA), eV:

 -9.13(0.1)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(3R)-1,1-dioxothiolan-3-yl] N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate

Drug info:

PubChemData

Smile

CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)O[C@@H]4CCS(=O)(=O)C4)O

DOS

IR

Vibrations