Geometry & MOs

Info

ID:

16720

PubChem CID:

475965

Reduced:

FN3O3C32H44 (1)

Stoich.:

AB3C3D32E44 (1)

Weight, g/mol:

537.33667

ΔHf, kcal/mol:

-191.26

Dipole, Da:

4.15

IP(EA), eV:

 -9.11(-0.58)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-3-[(3-fluoro-2-methylbenzoyl)amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C=CC=C1F)C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CN3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O

DOS

IR

Vibrations