Geometry & MOs

Info

ID:

16718

PubChem CID:

475961

Reduced:

N3O4C33H47 (1)

Stoich.:

A3B4C33D47 (1)

Weight, g/mol:

549.356657

ΔHf, kcal/mol:

-193.32

Dipole, Da:

5.08

IP(EA), eV:

 -9.12(-0.26)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCC1=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