Geometry & MOs

Info

ID:

168601

PubChem CID:

74993382

Reduced:

SN3O3C30H33 (1)

Stoich.:

AB3C3D30E33 (1)

Weight, g/mol:

718.320056

ΔHf, kcal/mol:

-54.42

Dipole, Da:

6.88

IP(EA), eV:

 -8.83(-1.48)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6-(4,6-dimethyloct-2-enoyloxy)-4,7-dihydroxy-4,5-bis(methoxycarbonyl)-2,8-dioxabicyclo[3.2.1]octane-3-carboxylic acid

Drug info:

PubChemData

Smile

CN(C1CCCC1)C(=O)C(CC2=CC=C(C=C2)CN)NS(=O)(=O)C3=CC4=CC5=CC=CC=C5C=C4C=C3

DOS

IR

Vibrations