Geometry & MOs

Info

ID:

160887

PubChem CID:

57390130

Reduced:

NO12C40H41 (1)

Stoich.:

AB12C40D41 (1)

Weight, g/mol:

727.262876

ΔHf, kcal/mol:

-427.99

Dipole, Da:

15.09

IP(EA), eV:

 -9.41(-1.01)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(1R,2R)-9-cyano-6-methoxy-3,3-dimethyl-7-oxo-2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxy-1,2-dihydropyrano[2,3-c]xanthen-1-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

Drug info:

PubChemData

Smile

CC1([C@@H]([C@@H](C2=C3C(=C(C=C2O1)OC)C(=O)C4=C(O3)C=C(C=C4)C#N)OC(=O)C56CCC(C5(C)C)(C(=O)O6)C)OC(=O)C78CCC(C7(C)C)(C(=O)O8)C)C

DOS

IR

Vibrations