Geometry & MOs

Info

ID:

80936

PubChem CID:

49853955

Reduced:

SO3N7C20H27 (1)

Stoich.:

AB3C7D20E27 (1)

Weight, g/mol:

690.257731

ΔHf, kcal/mol:

-76.05

Dipole, Da:

5.5

IP(EA), eV:

 -8.4(-1.02)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2S,5S,6R,9S,10S,18R)-6-(benzoyloxymethyl)-5,18-dihydroxy-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] 4-cyanobenzoate

Drug info:

PubChemData

Smile

CCN(CC)C1=NC=C2CCC3=C(C2=N1)SC(=N3)NC(=O)N4CCC[C@@]4(CO)C(=O)N

DOS

IR

Vibrations