Geometry & MOs

Info

ID:

168398

PubChem CID:

74962344

Reduced:

Cl2F3N3O3H22C25 (1)

Stoich.:

A2B3C3D3E22F25 (1)

Weight, g/mol:

750.455428

ΔHf, kcal/mol:

-222.78

Dipole, Da:

3.49

IP(EA), eV:

 -9.8(-1.44)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

10-[5-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

Drug info:

PubChemData

Smile

C1CCC(C(C1)NC(=O)C2=C(N=C(C(=C2)C3=CC(=C(C=C3)Cl)Cl)OCC4=CC=CC=N4)C(F)(F)F)O

DOS

IR

Vibrations