Geometry & MOs

Info

ID:

178312

PubChem CID:

76310166

Reduced:

NOC9H11 (2)

Stoich.:

ABC9D11 (2)

Weight, g/mol:

598.205027

ΔHf, kcal/mol:

-71.13

Dipole, Da:

9.24

IP(EA), eV:

 -8.1(-1.04)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2R,3S,4S,5R,6S)-6-[[(1S,3S,6S,8R,9S)-9-(benzoyloxymethyl)-8-methoxy-6-methyl-4-oxo-7-oxatricyclo[4.3.0.03,9]nonan-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl benzoate

Drug info:

PubChemData

Smile

CCN1C2=C(C=CC1=O)C3=C(C=C2)N(C(CC3=O)(C)C)CC

DOS

IR

Vibrations