Geometry & MOs

Info

ID:

394527

PubChem CID:

135023142

Reduced:

N2O13C30H43 (1)

Stoich.:

A2B13C30D43 (1)

Weight, g/mol:

564.08174

ΔHf, kcal/mol:

-470.29

Dipole, Da:

6.93

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.767315

Charge, e:

 0

Chem-info

IUPAC name:

[(6S,8aR)-7-(2-bromoacetyl)oxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2,2-dimethylpropanoate

Drug info:

PubChemData

Smile

CC(C)(C)C(=O)OC1[C@H]2C(COC(O2)C3=CC=CC=C3)O[C@@H](C1O/C(=C\[N+]#N)/O)OCC4[C@H](C(C([C@H](O4)OC)OC)OC)OC

DOS

IR

Vibrations