Geometry & MOs

Info

ID:

85350

PubChem CID:

49874165

Reduced:

NO7C26H41 (1)

Stoich.:

AB7C26D41 (1)

Weight, g/mol:

467.288303

ΔHf, kcal/mol:

-278.23

Dipole, Da:

3.46

IP(EA), eV:

 -8.49(0.93)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1R,2S,3S,4R,5S,6R,8S,9R,13R,16R,17S,18S)-11-ethyl-4,6,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-8,9,16-triol

Drug info:

PubChemData

Smile

CCN1C[C@]2(CC[C@H]([C@]34[C@H]2[C@H]([C@]5(C31)[C@@]6(C[C@H]([C@@H]7C[C@H]4[C@H]6[C@H]7OC)OC)OCO5)O)OC)COC

DOS

IR

Vibrations