Geometry & MOs

Info

ID:

148745

PubChem CID:

53788414

Reduced:

ClN3O4C19H24 (1)

Stoich.:

AB3C4D19E24 (1)

Weight, g/mol:

688.397519

ΔHf, kcal/mol:

-116.63

Dipole, Da:

6.7

IP(EA), eV:

 -9.29(-0.88)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(1S,2S,6R,10S,11R,13S,14R,15S)-14-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]-1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate

Drug info:

PubChemData

Smile

CCC(C)C(=O)OCC(C)(C)C(=O)C(N1C=NC=N1)OC2=CC=C(C=C2)Cl

DOS

IR

Vibrations