Geometry & MOs

Info

ID:

219314

PubChem CID:

85098716

Reduced:

PN12O14C27H33 (1)

Stoich.:

AB12C14D27E33 (1)

Weight, g/mol:

776.434692

ΔHf, kcal/mol:

-334.55

Dipole, Da:

13.62

IP(EA), eV:

 -10.26(-2.1)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tritert-butyl 6-butanoyloxy-4-hydroxy-7-(2-methoxypropan-2-yloxy)-1-(5-methyl-6-phenylhex-3-enyl)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate

Drug info:

PubChemData

Smile

CC1CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(C(C3=CC(=C(C=C3)[N+](=O)[O-])[N+](=O)[O-])O)OCC4C(CC(O4)N5CC(C(=O)NC5=O)C)N=[N+]=[N-])N=[N+]=[N-]

DOS

IR

Vibrations