Geometry & MOs

Info

ID:

215380

PubChem CID:

85084646

Reduced:

NO21C39H43 (1)

Stoich.:

AB21C39D43 (1)

Weight, g/mol:

861.45107

ΔHf, kcal/mol:

-789.36

Dipole, Da:

7.35

IP(EA), eV:

 -9.7(-1.61)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tritert-butyl 1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6-(cyclopropylcarbamoyloxy)-4-hydroxy-7-(2-methoxypropan-2-yloxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate

Drug info:

PubChemData

Smile

CC(=O)OCC1C(C(C(C(O1)OC2=CC=C(C=C2)C(=O)C3=CC=C(C=C3)[N+](=O)[O-])OC(=O)C)OC(=O)C)OC4C(C(C(C(O4)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C

DOS

IR

Vibrations