Geometry & MOs

Info

ID:

15903

PubChem CID:

454761

Reduced:

N3O5C30H47 (1)

Stoich.:

A3B5C30D47 (1)

Weight, g/mol:

529.351572

ΔHf, kcal/mol:

-260.43

Dipole, Da:

5.29

IP(EA), eV:

 -9.22(0.29)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(3S)-2-methyloxolan-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

CC1[C@H](CCO1)OC(=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