Geometry & MOs

Info

ID:

394475

PubChem CID:

135023040

Reduced:

NO7C18H21 (2)

Stoich.:

AB7C18D21 (2)

Weight, g/mol:

727.271429

ΔHf, kcal/mol:

-502.58

Dipole, Da:

6.19

IP(EA), eV:

 -9.58(-0.98)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

(Z)-2-[[(6R,8aR)-6-[[(6S,8aR)-8-acetyloxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-8-(2,2-dimethylpropanoyloxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-2-hydroxyethenediazonium

Drug info:

PubChemData

Smile

CC(=O)OC1[C@H]2C(COC(O2)C3=CC=CC=C3)O[C@@H](C1O[C@@H]4C(C([C@H]5C(O4)COC(O5)C6=CC=CC=C6)OC(=O)C(C)(C)C)O/C(=C\[N+]#N)/[O-])OC

DOS

IR

Vibrations