Geometry & MOs

Info

ID:

16721

PubChem CID:

475977

Reduced:

N3O4C34H49 (1)

Stoich.:

A3B4C34D49 (1)

Weight, g/mol:

563.372307

ΔHf, kcal/mol:

-192.47

Dipole, Da:

3.86

IP(EA), eV:

 -8.71(-0.31)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCCC1=C(C=CC=C1O)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