Geometry & MOs

Info

ID:

83051

PubChem CID:

49857068

Reduced:

N2O8C21H27 (1)

Stoich.:

A2B8C21D27 (1)

Weight, g/mol:

406.162768

ΔHf, kcal/mol:

-256.07

Dipole, Da:

7.14

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.764084

Charge, e:

 0

Chem-info

IUPAC name:

[(1R,3S,7S,8S,9R,11R)-3-methoxy-5-oxo-11-phenyl-2,6,10,12-tetraoxatricyclo[7.4.0.03,7]tridecan-8-yl] 2,2-dimethylpropanoate

Drug info:

PubChemData

Smile

CC(C)(C)C(=O)O[C@H]1[C@H]2[C@@H](CO[C@H](O2)C3=CC=CC=C3)O[C@@H]([C@H]1O/C(=C/[N+]#N)/O)OC

DOS

IR

Vibrations