Geometry & MOs

Info

ID:

177488

PubChem CID:

76193154

Reduced:

N5O13C51H53 (1)

Stoich.:

A5B13C51D53 (1)

Weight, g/mol:

603.215212

ΔHf, kcal/mol:

-296.23

Dipole, Da:

6.09

IP(EA), eV:

 -8.71(-0.76)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[(9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl)oxy]-6-(tetrazolidin-5-yl)oxane-3,4,5-triol;2,2,2-trifluoroacetic acid

Drug info:

PubChemData

Smile

CCOC(=O)N1CCC23C4C1CC5=C2C(=C(C=C5)OC(=O)C(C)(C)C)OC3C(C=C4)OC6C(C(C(C(O6)C7NNNN7)OC(=O)C8=CC=CC=C8)OC(=O)C9=CC=CC=C9)OC(=O)C1=CC=CC=C1

DOS

IR

Vibrations