Geometry & MOs

Info

ID:

80906

PubChem CID:

49853850

Reduced:

ClFSO2N3C15H17 (1)

Stoich.:

ABCD2E3F15G17 (1)

Weight, g/mol:

628.242081

ΔHf, kcal/mol:

-62.71

Dipole, Da:

3.78

IP(EA), eV:

 -8.71(-1.22)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2S,5S,6R,9S,10S,18R)-5-acetyloxy-18-hydroxy-6-(hydroxymethyl)-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

CCCC1COC(O1)(CN2C(=S)N=CN2)C3=C(C=C(C=C3)F)Cl

DOS

IR

Vibrations