Geometry & MOs

Info

ID:

192658

PubChem CID:

78297190

Reduced:

SN4O4C25H30 (1)

Stoich.:

AB4C4D25E30 (1)

Weight, g/mol:

585.377786

ΔHf, kcal/mol:

-72.65

Dipole, Da:

2.89

IP(EA), eV:

 -9.65(-0.96)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2-methyl-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-3-yl) N-[4-[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)CC1(CC(C(N1C(=O)C2=CC=C(C=C2)C(C)(C)C)C3=NC=CS3)C4=NC=NO4)C(=O)O

DOS

IR

Vibrations