Geometry & MOs

Info

ID:

161962

PubChem CID:

57393183

Reduced:

SO3N4C19H20 (1)

Stoich.:

AB3C4D19E20 (1)

Weight, g/mol:

450.27701

ΔHf, kcal/mol:

-34.95

Dipole, Da:

6.63

IP(EA), eV:

 -8.35(-1.2)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(E)-1-[(1S,2R,5S,7R,9S,11S,12S,15S,16S)-5-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-yl]-3-(3-methoxyphenyl)prop-2-en-1-one

Drug info:

PubChemData

Smile

CC1=CS/C(=C/2\C(=NC(=N2)CCCCC(=O)N)C3=CC4=C(C=C3)OCO4)/N1

DOS

IR

Vibrations