Geometry & MOs

Info

ID:

84413

PubChem CID:

49866326

Reduced:

NO11C36H39 (1)

Stoich.:

AB11C36D39 (1)

Weight, g/mol:

762.15371

ΔHf, kcal/mol:

-408.26

Dipole, Da:

6.38

IP(EA), eV:

 -9.82(-1.08)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(9R,10R)-3-iodo-2,8,8-trimethyl-4-oxo-9-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-9,10-dihydropyrano[2,3-f]chromen-10-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

Drug info:

PubChemData

Smile

C[C@@]12CC[C@@](C1(C)C)(OC2=O)C(=O)O[C@H]3[C@H](C(OC4=C3C5=C(C=C4)C(=O)C=C(O5)CC#N)(C)C)OC(=O)[C@]67CC[C@](C6(C)C)(C(=O)O7)C

DOS

IR

Vibrations