Geometry & MOs

Info

ID:

394476

PubChem CID:

135023041

Reduced:

N2O14C36H43 (1)

Stoich.:

A2B14C36D43 (1)

Weight, g/mol:

658.262541

ΔHf, kcal/mol:

-490.93

Dipole, Da:

6.23

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.758599

Charge, e:

 0

Chem-info

IUPAC name:

[(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]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2,2-dimethylpropanoate

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