Geometry & MOs

Info

ID:

26046

PubChem CID:

636885

Reduced:

ON2C20H20 (2)

Stoich.:

AB2C20D20 (2)

Weight, g/mol:

594.267627

ΔHf, kcal/mol:

142.48

Dipole, Da:

22.06

IP(EA), eV:

 -4.59(-2.19)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(1R,2R,3S,4R,7S,8Z,12R,13S,14S,16R,17R)-9-acetyl-2,14,16-triacetyloxy-3-hydroxy-1,4,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-12-yl] acetate

Drug info:

PubChemData

Smile

CCC1=C[N+]2=C(C=C1C3=CN4[C@H]5[C@@H]6[C@H]3OCC=C7[C@@H]6C[C@H]8[C@@]5(CC[N@+]8(C7)C)C9=CC=CC=C94)C1=C(C=C2)C2=C(N1)C=CC=C2OC

DOS

IR

Vibrations