Geometry & MOs

Info

ID:

443232

PubChem CID:

135258220

Reduced:

ClSF2O3N5C21H22 (1)

Stoich.:

ABC2D3E5F21G22 (1)

Weight, g/mol:

736.441115

ΔHf, kcal/mol:

-150.17

Dipole, Da:

13.71

IP(EA), eV:

 -8.66(-1.4)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[2-[[(2Z)-2-[(1S,2R,5R,8S,11S,12S,14S,16R,18R)-14-acetyloxy-5,18-dihydroxy-2,6,11,12-tetramethyl-15-pentacyclo[9.7.0.02,8.06,8.012,16]octadecanylidene]-6-methylhept-5-enoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid

Drug info:

PubChemData

Smile

CN(C)C=NC(=S)C1=C(N=CC(=C1)C(=O)NC2=CC=C(C=C2)OC(F)(F)Cl)N3CC[C@H](C3)O

DOS

IR

Vibrations